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 2b7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIRTFLERA LKEDLGHGDL FERVLEKDFK ATAFVRAKQE GVFSGEKYAL DATA SEQUENCE ELLEMTGIEC VQTIKDKERF KPKDALMEIR GDFSMLLKVE RTLLNLLQHS DATA SEQUENCE SGIATLTSRF VEALNSHKVR LLDTRKTRPL LRIFEKYSVL NGGASNHRLG DATA SEQUENCE LDDALMLKDT HLRHVKDLKS FLTHARKNLP FTAKIEIECE SFEEAKNAMN DATA SEQUENCE AGADIVMCDN LSVLETKEIA AYRDAHYPFV LLEASGNISL ESINAYAKSG DATA SEQUENCE VDAISVGALI HQATFIDMHM KMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 E N 1.741 121.900 120.200 -0.067 0.000 2.171 2 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 2 E C 1.155 177.703 176.600 -0.086 0.000 0.997 2 E CA 2.441 58.796 56.400 -0.074 0.000 0.810 2 E CB -0.280 29.362 29.700 -0.098 0.000 0.738 2 E HN 0.598 nan 8.360 nan 0.000 0.467 3 I N -3.622 116.865 120.570 -0.139 0.000 3.817 3 I HA 0.340 4.510 4.170 -0.000 0.000 0.325 3 I C 1.045 177.160 176.117 -0.003 0.000 1.550 3 I CA -0.375 60.849 61.300 -0.128 0.000 1.100 3 I CB 0.515 38.216 38.000 -0.497 0.000 1.216 3 I HN -0.168 nan 8.210 nan 0.000 0.481 4 R N 0.671 121.172 120.500 0.001 0.000 2.115 4 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 4 R C 1.846 178.186 176.300 0.065 0.000 1.100 4 R CA 1.714 57.830 56.100 0.027 0.000 0.980 4 R CB -0.223 30.079 30.300 0.003 0.000 0.875 4 R HN 0.359 nan 8.270 nan 0.000 0.445 5 T N 0.800 115.401 114.554 0.077 0.000 2.857 5 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 5 T C 1.265 176.032 174.700 0.113 0.000 1.048 5 T CA 0.897 63.041 62.100 0.074 0.000 1.139 5 T CB -0.201 68.705 68.868 0.064 0.000 0.874 5 T HN 0.162 nan 8.240 nan 0.000 0.455 6 F N 1.868 121.829 119.950 0.018 0.000 2.069 6 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 6 F C 1.855 177.670 175.800 0.025 0.000 1.113 6 F CA 1.406 59.430 58.000 0.041 0.000 1.214 6 F CB -0.419 38.657 39.000 0.128 0.000 0.978 6 F HN 0.040 nan 8.300 nan 0.000 0.474 7 L N 0.042 121.437 121.223 0.287 0.000 2.131 7 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 7 L C 2.364 179.235 176.870 0.002 0.000 1.092 7 L CA 1.519 56.443 54.840 0.141 0.000 0.759 7 L CB -0.781 41.394 42.059 0.193 0.000 0.903 7 L HN 0.216 nan 8.230 nan 0.000 0.435 8 E N 0.046 120.249 120.200 0.005 0.000 2.077 8 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 8 E C 2.364 178.924 176.600 -0.067 0.000 0.989 8 E CA 1.121 57.507 56.400 -0.023 0.000 0.800 8 E CB -0.012 29.682 29.700 -0.011 0.000 0.746 8 E HN 0.437 nan 8.360 nan 0.000 0.452 9 R N 0.361 120.799 120.500 -0.104 0.000 2.115 9 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 9 R C 2.332 178.512 176.300 -0.201 0.000 1.100 9 R CA 0.884 56.896 56.100 -0.145 0.000 0.980 9 R CB -0.211 29.992 30.300 -0.162 0.000 0.875 9 R HN 0.086 nan 8.270 nan 0.000 0.445 10 A N 1.526 124.179 122.820 -0.278 0.000 1.865 10 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 10 A C 2.133 179.622 177.584 -0.158 0.000 1.191 10 A CA 1.108 52.972 52.037 -0.288 0.000 0.623 10 A CB -0.658 18.147 19.000 -0.325 0.000 0.826 10 A HN 0.245 nan 8.150 nan 0.000 0.444 11 L N -0.807 120.350 121.223 -0.110 0.000 1.994 11 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 11 L C 2.671 179.499 176.870 -0.070 0.000 1.071 11 L CA 2.246 57.044 54.840 -0.069 0.000 0.745 11 L CB -0.424 41.609 42.059 -0.042 0.000 0.892 11 L HN 0.488 nan 8.230 nan 0.000 0.431 12 K N -0.046 120.309 120.400 -0.074 0.000 2.127 12 K HA -0.308 4.012 4.320 -0.000 0.000 0.208 12 K C 1.934 178.484 176.600 -0.083 0.000 1.047 12 K CA 2.080 58.324 56.287 -0.071 0.000 0.927 12 K CB -0.082 32.376 32.500 -0.072 0.000 0.716 12 K HN 0.319 nan 8.250 nan 0.000 0.450 13 E N -0.017 120.126 120.200 -0.095 0.000 2.204 13 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 13 E C 1.342 177.893 176.600 -0.082 0.000 0.990 13 E CA 1.514 57.856 56.400 -0.096 0.000 0.821 13 E CB 0.065 29.698 29.700 -0.112 0.000 0.750 13 E HN 0.284 nan 8.360 nan 0.000 0.477 14 D N -0.665 119.693 120.400 -0.071 0.000 2.201 14 D HA -0.074 4.566 4.640 -0.000 0.000 0.209 14 D C 1.468 177.742 176.300 -0.044 0.000 0.961 14 D CA 0.718 54.686 54.000 -0.053 0.000 0.861 14 D CB 0.236 41.008 40.800 -0.045 0.000 0.997 14 D HN 0.220 nan 8.370 nan 0.000 0.486 15 L N -1.464 119.733 121.223 -0.044 0.000 2.607 15 L HA 0.517 4.857 4.340 -0.000 0.000 0.228 15 L C 1.729 178.575 176.870 -0.040 0.000 1.123 15 L CA 0.198 55.020 54.840 -0.029 0.000 0.890 15 L CB -0.801 41.248 42.059 -0.017 0.000 1.103 15 L HN 0.016 nan 8.230 nan 0.000 0.468 16 G N 1.124 109.872 108.800 -0.086 0.000 2.686 16 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.359 16 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.359 16 G C 1.199 176.007 174.900 -0.154 0.000 1.222 16 G CA 1.224 46.221 45.100 -0.172 0.000 0.956 16 G HN 0.504 nan 8.290 nan 0.000 0.565 17 H N 1.888 120.951 119.070 -0.011 0.000 2.421 17 H HA 0.228 4.784 4.556 -0.000 0.000 0.298 17 H C 1.605 176.928 175.328 -0.008 0.000 1.087 17 H CA 1.780 57.823 56.048 -0.009 0.000 1.330 17 H CB -0.342 29.416 29.762 -0.007 0.000 1.388 17 H HN 1.425 nan 8.280 nan 0.000 0.526 18 G N 0.618 109.478 108.800 0.099 0.000 2.322 18 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.289 18 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.289 18 G C -1.717 173.213 174.900 0.049 0.000 1.687 18 G CA -0.668 44.465 45.100 0.055 0.000 0.944 18 G HN 0.136 nan 8.290 nan 0.000 0.718 19 D N 1.183 121.603 120.400 0.034 0.000 2.472 19 D HA 0.140 4.780 4.640 -0.000 0.000 0.248 19 D C 1.789 178.124 176.300 0.059 0.000 1.174 19 D CA -0.038 53.990 54.000 0.047 0.000 0.883 19 D CB 0.630 41.458 40.800 0.046 0.000 1.149 19 D HN 0.296 nan 8.370 nan 0.000 0.488 20 L N 3.694 124.963 121.223 0.077 0.000 2.093 20 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 20 L C 2.045 178.976 176.870 0.101 0.000 1.085 20 L CA 0.558 55.445 54.840 0.077 0.000 0.755 20 L CB -0.476 41.632 42.059 0.082 0.000 0.904 20 L HN 0.512 nan 8.230 nan 0.000 0.435 21 F N 1.839 121.784 119.950 -0.008 0.000 2.126 21 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 21 F C 2.580 178.380 175.800 -0.001 0.000 1.096 21 F CA 1.976 59.973 58.000 -0.006 0.000 1.255 21 F CB -0.316 38.666 39.000 -0.031 0.000 0.997 21 F HN 0.266 nan 8.300 nan 0.000 0.479 22 E N 0.262 120.394 120.200 -0.114 0.000 2.333 22 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 22 E C 2.013 178.502 176.600 -0.185 0.000 1.007 22 E CA 1.046 57.330 56.400 -0.193 0.000 0.845 22 E CB -0.333 29.329 29.700 -0.064 0.000 0.766 22 E HN 0.506 nan 8.360 nan 0.000 0.507 23 R N 0.434 120.854 120.500 -0.134 0.000 2.062 23 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 23 R C 2.455 178.680 176.300 -0.125 0.000 1.125 23 R CA 1.249 57.293 56.100 -0.093 0.000 0.966 23 R CB -0.234 30.041 30.300 -0.042 0.000 0.861 23 R HN 0.053 nan 8.270 nan 0.000 0.433 24 V N 2.170 121.986 119.914 -0.163 0.000 2.719 24 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 24 V C 1.184 177.137 176.094 -0.235 0.000 1.065 24 V CA 0.436 62.648 62.300 -0.146 0.000 1.086 24 V CB -0.293 31.499 31.823 -0.053 0.000 0.700 24 V HN 0.280 nan 8.190 nan 0.000 0.467 25 L N 1.743 122.664 121.223 -0.504 0.000 2.615 25 L HA 0.023 4.363 4.340 -0.000 0.000 0.271 25 L C 1.643 178.425 176.870 -0.147 0.000 1.183 25 L CA 0.715 55.279 54.840 -0.459 0.000 0.933 25 L CB 0.392 42.037 42.059 -0.690 0.000 1.199 25 L HN 0.347 nan 8.230 nan 0.000 0.487 26 E N 4.723 124.901 120.200 -0.037 0.000 2.021 26 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 26 E C 0.466 177.082 176.600 0.028 0.000 1.015 26 E CA 1.483 57.887 56.400 0.007 0.000 0.824 26 E CB 0.113 29.834 29.700 0.035 0.000 0.762 26 E HN 0.594 nan 8.360 nan 0.000 0.454 27 K N 0.919 121.370 120.400 0.085 0.000 2.422 27 K HA 0.200 4.520 4.320 -0.000 0.000 0.251 27 K C -1.314 175.424 176.600 0.230 0.000 0.933 27 K CA -0.556 55.801 56.287 0.118 0.000 0.798 27 K CB 2.120 34.682 32.500 0.103 0.000 1.238 27 K HN -0.233 nan 8.250 nan 0.000 0.428 28 D N 2.008 122.508 120.400 0.167 0.000 2.340 28 D HA 0.556 5.196 4.640 -0.000 0.000 0.251 28 D C -1.152 175.292 176.300 0.240 0.000 1.080 28 D CA 0.035 54.112 54.000 0.128 0.000 0.971 28 D CB 0.609 41.424 40.800 0.025 0.000 1.137 28 D HN 0.394 nan 8.370 nan 0.000 0.475 29 F N -2.187 117.810 119.950 0.079 0.000 2.746 29 F HA 0.397 4.924 4.527 -0.000 0.000 0.311 29 F C -1.099 174.738 175.800 0.062 0.000 1.135 29 F CA -1.279 56.741 58.000 0.033 0.000 0.954 29 F CB 0.613 39.593 39.000 -0.034 0.000 1.276 29 F HN -0.016 nan 8.300 nan 0.000 0.440 30 K N 1.864 122.380 120.400 0.192 0.000 2.379 30 K HA 0.682 5.002 4.320 -0.000 0.000 0.284 30 K C -0.432 176.293 176.600 0.209 0.000 1.044 30 K CA 0.018 56.376 56.287 0.117 0.000 0.974 30 K CB 1.058 33.611 32.500 0.089 0.000 0.962 30 K HN 0.851 nan 8.250 nan 0.000 0.474 31 A N 2.543 125.442 122.820 0.132 0.000 2.515 31 A HA 0.574 4.894 4.320 -0.000 0.000 0.296 31 A C -0.737 176.883 177.584 0.060 0.000 1.094 31 A CA -0.697 51.446 52.037 0.176 0.000 0.718 31 A CB 1.765 20.939 19.000 0.290 0.000 1.307 31 A HN 0.544 nan 8.150 nan 0.000 0.408 32 T N 0.842 115.403 114.554 0.010 0.000 2.859 32 T HA 0.741 5.091 4.350 -0.000 0.000 0.281 32 T C -0.115 174.454 174.700 -0.219 0.000 1.005 32 T CA 0.281 62.295 62.100 -0.143 0.000 1.025 32 T CB 1.506 70.254 68.868 -0.199 0.000 0.977 32 T HN 1.464 nan 8.240 nan 0.000 0.458 33 A N 2.274 124.873 122.820 -0.368 0.000 2.515 33 A HA 0.898 5.218 4.320 -0.000 0.000 0.296 33 A C -1.712 175.551 177.584 -0.535 0.000 1.094 33 A CA -0.767 51.078 52.037 -0.321 0.000 0.718 33 A CB 1.175 20.111 19.000 -0.107 0.000 1.307 33 A HN 0.702 nan 8.150 nan 0.000 0.408 34 F N 0.258 120.182 119.950 -0.042 0.000 2.551 34 F HA 0.553 5.080 4.527 -0.000 0.000 0.316 34 F C -0.012 175.718 175.800 -0.117 0.000 1.089 34 F CA -0.866 57.090 58.000 -0.074 0.000 0.915 34 F CB 2.424 41.375 39.000 -0.081 0.000 1.186 34 F HN 0.263 nan 8.300 nan 0.000 0.456 35 V N 3.901 123.860 119.914 0.076 0.000 2.364 35 V HA 0.465 4.585 4.120 -0.000 0.000 0.272 35 V C -0.047 176.005 176.094 -0.070 0.000 1.036 35 V CA -0.657 61.632 62.300 -0.019 0.000 0.880 35 V CB 0.901 32.726 31.823 0.003 0.000 0.991 35 V HN 0.683 nan 8.190 nan 0.000 0.460 36 R N 2.884 123.300 120.500 -0.139 0.000 2.664 36 R HA 0.808 5.148 4.340 -0.000 0.000 0.286 36 R C -0.166 176.135 176.300 0.002 0.000 0.967 36 R CA -0.563 55.473 56.100 -0.107 0.000 0.933 36 R CB 2.076 32.298 30.300 -0.129 0.000 1.146 36 R HN 0.756 nan 8.270 nan 0.000 0.468 37 A N 1.493 124.288 122.820 -0.041 0.000 2.302 37 A HA 0.304 4.624 4.320 -0.000 0.000 0.285 37 A C 0.022 177.690 177.584 0.140 0.000 1.105 37 A CA -0.359 51.679 52.037 0.001 0.000 0.816 37 A CB 0.546 19.486 19.000 -0.100 0.000 1.067 37 A HN 0.812 nan 8.150 nan 0.000 0.489 38 K N 0.123 120.618 120.400 0.159 0.000 2.501 38 K HA 0.218 4.538 4.320 -0.000 0.000 0.204 38 K C -0.186 176.491 176.600 0.128 0.000 1.067 38 K CA 0.179 56.535 56.287 0.114 0.000 1.060 38 K CB 0.837 33.364 32.500 0.046 0.000 0.873 38 K HN 0.788 nan 8.250 nan 0.000 0.540 39 Q N 0.023 119.943 119.800 0.200 0.000 2.707 39 Q HA 0.294 4.634 4.340 -0.000 0.000 0.307 39 Q C -1.289 174.864 176.000 0.256 0.000 0.934 39 Q CA -0.751 55.165 55.803 0.189 0.000 0.753 39 Q CB 2.382 31.230 28.738 0.182 0.000 1.478 39 Q HN 0.050 nan 8.270 nan 0.000 0.458 40 E N -0.672 119.594 120.200 0.110 0.000 2.232 40 E HA 0.760 5.110 4.350 -0.000 0.000 0.265 40 E C -0.433 176.001 176.600 -0.277 0.000 1.001 40 E CA -0.436 55.942 56.400 -0.037 0.000 0.870 40 E CB 1.711 31.381 29.700 -0.051 0.000 1.175 40 E HN 0.708 nan 8.360 nan 0.000 0.407 41 G N -0.496 107.849 108.800 -0.758 0.000 2.343 41 G HA2 0.189 4.149 3.960 -0.000 0.000 0.289 41 G HA3 0.189 4.149 3.960 -0.000 0.000 0.289 41 G C -1.629 172.655 174.900 -1.027 0.000 1.295 41 G CA -0.889 43.750 45.100 -0.769 0.000 0.869 41 G HN 0.351 nan 8.290 nan 0.000 0.522 42 V N 0.729 120.361 119.914 -0.470 0.000 2.394 42 V HA 0.549 4.669 4.120 -0.000 0.000 0.282 42 V C -0.207 175.971 176.094 0.139 0.000 1.031 42 V CA -0.560 61.634 62.300 -0.176 0.000 0.881 42 V CB 1.271 33.038 31.823 -0.094 0.000 0.982 42 V HN 0.714 nan 8.190 nan 0.000 0.451 43 F N 4.317 124.426 119.950 0.264 0.000 2.472 43 F HA 0.550 5.077 4.527 -0.000 0.000 0.364 43 F C 0.489 176.360 175.800 0.118 0.000 1.090 43 F CA 0.566 58.801 58.000 0.391 0.000 1.188 43 F CB 0.909 40.124 39.000 0.359 0.000 1.105 43 F HN 0.516 nan 8.300 nan 0.000 0.536 44 S N 3.494 118.881 115.700 -0.522 0.000 2.541 44 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 44 S C 0.100 174.363 174.600 -0.561 0.000 1.112 44 S CA 0.078 57.953 58.200 -0.541 0.000 0.925 44 S CB 1.327 64.286 63.200 -0.401 0.000 1.067 44 S HN 1.463 nan 8.310 nan 0.000 0.479 45 G N 2.994 111.649 108.800 -0.242 0.000 2.205 45 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.180 45 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.180 45 G C 0.612 175.572 174.900 0.100 0.000 1.004 45 G CA 0.455 45.581 45.100 0.043 0.000 0.670 45 G HN 0.680 nan 8.290 nan 0.000 0.496 46 E N 0.566 120.778 120.200 0.020 0.000 2.070 46 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 46 E C 2.202 178.915 176.600 0.189 0.000 1.004 46 E CA 1.613 58.119 56.400 0.177 0.000 0.805 46 E CB -0.147 29.702 29.700 0.248 0.000 0.744 46 E HN 0.544 nan 8.360 nan 0.000 0.451 47 K N -0.626 119.897 120.400 0.205 0.000 2.103 47 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 47 K C 1.978 178.539 176.600 -0.065 0.000 1.048 47 K CA 1.561 57.864 56.287 0.027 0.000 0.930 47 K CB -0.150 32.296 32.500 -0.090 0.000 0.716 47 K HN 0.210 nan 8.250 nan 0.000 0.444 48 Y N -0.065 120.189 120.300 -0.077 0.000 2.337 48 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 48 Y C 2.243 178.184 175.900 0.069 0.000 1.123 48 Y CA 0.965 59.063 58.100 -0.003 0.000 1.201 48 Y CB -0.178 38.342 38.460 0.100 0.000 1.011 48 Y HN 0.157 nan 8.280 nan 0.000 0.545 49 A N -0.065 122.896 122.820 0.235 0.000 1.897 49 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 49 A C 2.130 179.788 177.584 0.124 0.000 1.181 49 A CA 1.258 53.403 52.037 0.180 0.000 0.620 49 A CB -0.952 18.166 19.000 0.196 0.000 0.821 49 A HN 0.446 nan 8.150 nan 0.000 0.443 50 L N -0.859 120.426 121.223 0.103 0.000 2.141 50 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 50 L C 2.592 179.485 176.870 0.039 0.000 1.094 50 L CA 1.502 56.382 54.840 0.066 0.000 0.763 50 L CB -0.366 41.727 42.059 0.057 0.000 0.908 50 L HN 0.401 nan 8.230 nan 0.000 0.437 51 E N 0.687 120.901 120.200 0.025 0.000 2.107 51 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 51 E C 1.950 178.570 176.600 0.033 0.000 0.982 51 E CA 0.940 57.342 56.400 0.004 0.000 0.809 51 E CB -0.166 29.506 29.700 -0.046 0.000 0.756 51 E HN 0.238 nan 8.360 nan 0.000 0.459 52 L N 0.192 121.455 121.223 0.067 0.000 2.017 52 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 52 L C 2.091 178.987 176.870 0.043 0.000 1.073 52 L CA 1.659 56.540 54.840 0.069 0.000 0.745 52 L CB -0.684 41.434 42.059 0.097 0.000 0.894 52 L HN 0.243 nan 8.230 nan 0.000 0.432 53 L N -0.565 120.684 121.223 0.043 0.000 1.994 53 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 53 L C 2.587 179.468 176.870 0.017 0.000 1.071 53 L CA 1.675 56.531 54.840 0.027 0.000 0.745 53 L CB -0.766 41.311 42.059 0.031 0.000 0.892 53 L HN 0.362 nan 8.230 nan 0.000 0.431 54 E N 0.695 120.906 120.200 0.018 0.000 2.033 54 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 54 E C 2.264 178.869 176.600 0.008 0.000 1.011 54 E CA 1.944 58.350 56.400 0.011 0.000 0.815 54 E CB -0.338 29.366 29.700 0.008 0.000 0.755 54 E HN 0.266 nan 8.360 nan 0.000 0.451 55 M N -0.047 119.560 119.600 0.011 0.000 2.143 55 M HA -0.183 4.297 4.480 -0.000 0.000 0.258 55 M C 1.301 177.604 176.300 0.005 0.000 1.071 55 M CA 2.432 57.738 55.300 0.009 0.000 1.088 55 M CB -0.275 32.335 32.600 0.016 0.000 1.360 55 M HN 0.357 nan 8.290 nan 0.000 0.404 56 T N -3.493 111.064 114.554 0.005 0.000 3.145 56 T HA 0.422 4.772 4.350 -0.000 0.000 0.255 56 T C 0.988 175.686 174.700 -0.004 0.000 1.039 56 T CA 0.204 62.304 62.100 -0.001 0.000 0.928 56 T CB 0.073 68.939 68.868 -0.003 0.000 1.029 56 T HN 0.647 nan 8.240 nan 0.000 0.554 57 G N 1.646 110.445 108.800 -0.001 0.000 2.198 57 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 57 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 57 G C -0.126 174.771 174.900 -0.005 0.000 1.042 57 G CA -0.024 45.075 45.100 -0.002 0.000 0.791 57 G HN 0.674 nan 8.290 nan 0.000 0.502 58 I N 0.213 120.780 120.570 -0.004 0.000 2.377 58 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 58 I C 0.569 176.683 176.117 -0.005 0.000 0.987 58 I CA -0.807 60.488 61.300 -0.008 0.000 1.185 58 I CB 1.688 39.681 38.000 -0.011 0.000 1.341 58 I HN 0.303 nan 8.210 nan 0.000 0.455 59 E N 5.214 125.408 120.200 -0.009 0.000 2.343 59 E HA 0.171 4.521 4.350 -0.000 0.000 0.269 59 E C -1.249 175.345 176.600 -0.010 0.000 1.047 59 E CA -0.569 55.827 56.400 -0.006 0.000 0.874 59 E CB 1.615 31.311 29.700 -0.007 0.000 1.033 59 E HN 0.664 nan 8.360 nan 0.000 0.409 60 C N 6.140 125.441 119.300 0.001 0.000 2.250 60 C HA 0.328 4.788 4.460 -0.000 0.000 0.319 60 C C 1.246 176.239 174.990 0.005 0.000 1.124 60 C CA -0.605 58.416 59.018 0.006 0.000 1.527 60 C CB -1.004 26.751 27.740 0.025 0.000 2.001 60 C HN 0.749 nan 8.230 nan 0.000 0.435 61 V N 4.375 124.285 119.914 -0.007 0.000 2.307 61 V HA -0.038 4.082 4.120 -0.000 0.000 0.245 61 V C 1.047 177.151 176.094 0.017 0.000 1.045 61 V CA 1.641 63.942 62.300 0.002 0.000 1.024 61 V CB -0.694 31.124 31.823 -0.010 0.000 0.651 61 V HN 0.865 nan 8.190 nan 0.000 0.449 62 Q N -1.850 117.962 119.800 0.020 0.000 2.435 62 Q HA 0.609 4.949 4.340 -0.000 0.000 0.282 62 Q C -1.408 174.600 176.000 0.014 0.000 1.020 62 Q CA -0.308 55.511 55.803 0.025 0.000 0.820 62 Q CB 2.963 31.726 28.738 0.042 0.000 1.436 62 Q HN 0.350 nan 8.270 nan 0.000 0.395 63 T N 0.714 115.267 114.554 -0.001 0.000 2.957 63 T HA 0.439 4.789 4.350 -0.000 0.000 0.336 63 T C -0.475 174.181 174.700 -0.074 0.000 1.462 63 T CA -0.744 61.333 62.100 -0.039 0.000 1.073 63 T CB 0.805 69.702 68.868 0.048 0.000 1.319 63 T HN 0.595 nan 8.240 nan 0.000 0.485 64 I N -0.473 119.955 120.570 -0.236 0.000 3.322 64 I HA 0.601 4.771 4.170 -0.000 0.000 0.296 64 I C 0.003 176.129 176.117 0.015 0.000 1.101 64 I CA -0.941 60.251 61.300 -0.180 0.000 1.166 64 I CB 0.498 38.296 38.000 -0.337 0.000 1.475 64 I HN 0.156 nan 8.210 nan 0.000 0.665 65 K N 1.211 121.686 120.400 0.125 0.000 2.118 65 K HA 0.189 4.509 4.320 -0.000 0.000 0.254 65 K C 0.297 177.113 176.600 0.360 0.000 0.961 65 K CA -0.629 55.792 56.287 0.223 0.000 0.876 65 K CB 1.223 33.798 32.500 0.124 0.000 1.077 65 K HN 0.553 nan 8.250 nan 0.000 0.440 66 D N 1.551 122.113 120.400 0.269 0.000 2.254 66 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 66 D C 0.476 176.823 176.300 0.077 0.000 0.998 66 D CA 1.657 55.735 54.000 0.130 0.000 0.885 66 D CB 0.388 41.184 40.800 -0.006 0.000 0.915 66 D HN 0.384 nan 8.370 nan 0.000 0.460 67 K N 0.009 120.464 120.400 0.092 0.000 2.387 67 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 67 K C 0.106 176.758 176.600 0.087 0.000 1.030 67 K CA -0.179 56.137 56.287 0.048 0.000 1.099 67 K CB 0.975 33.477 32.500 0.004 0.000 0.863 67 K HN 0.106 nan 8.250 nan 0.000 0.529 68 E N 1.664 121.962 120.200 0.163 0.000 2.373 68 E HA 0.096 4.446 4.350 -0.000 0.000 0.267 68 E C -0.095 176.599 176.600 0.157 0.000 1.032 68 E CA -0.206 56.281 56.400 0.144 0.000 0.889 68 E CB 0.738 30.523 29.700 0.142 0.000 0.984 68 E HN -0.016 nan 8.360 nan 0.000 0.425 69 R N 1.916 122.455 120.500 0.065 0.000 2.528 69 R HA 0.443 4.783 4.340 -0.000 0.000 0.271 69 R C -0.249 176.088 176.300 0.061 0.000 1.056 69 R CA -0.288 55.786 56.100 -0.043 0.000 1.117 69 R CB 0.239 30.503 30.300 -0.060 0.000 1.085 69 R HN 0.442 nan 8.270 nan 0.000 0.530 70 F N -1.964 118.003 119.950 0.030 0.000 2.654 70 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 70 F C -0.918 174.893 175.800 0.019 0.000 1.108 70 F CA -1.375 56.633 58.000 0.014 0.000 0.957 70 F CB 1.147 40.149 39.000 0.003 0.000 1.309 70 F HN 0.032 nan 8.300 nan 0.000 0.446 71 K N 1.543 122.118 120.400 0.291 0.000 2.238 71 K HA 0.573 4.893 4.320 -0.000 0.000 0.239 71 K C -2.959 173.773 176.600 0.220 0.000 0.987 71 K CA -2.140 54.261 56.287 0.189 0.000 0.857 71 K CB 1.720 34.278 32.500 0.095 0.000 1.154 71 K HN 0.384 nan 8.250 nan 0.000 0.439 72 P HA 0.112 nan 4.420 nan 0.000 0.271 72 P C -0.477 176.876 177.300 0.088 0.000 1.216 72 P CA 0.190 63.373 63.100 0.138 0.000 0.776 72 P CB 0.569 32.331 31.700 0.103 0.000 0.881 73 K N -1.444 119.002 120.400 0.078 0.000 3.573 73 K HA -0.082 4.238 4.320 -0.000 0.000 0.280 73 K C -0.124 176.474 176.600 -0.003 0.000 1.257 73 K CA 0.797 57.111 56.287 0.044 0.000 0.990 73 K CB -1.426 31.091 32.500 0.029 0.000 1.297 73 K HN 0.533 nan 8.250 nan 0.000 0.488 74 D N 1.119 121.521 120.400 0.004 0.000 2.424 74 D HA 0.244 4.884 4.640 -0.000 0.000 0.244 74 D C 0.179 176.414 176.300 -0.108 0.000 1.134 74 D CA 0.557 54.533 54.000 -0.040 0.000 0.881 74 D CB 0.896 41.696 40.800 -0.000 0.000 1.191 74 D HN 0.334 nan 8.370 nan 0.000 0.445 75 A N 2.892 125.636 122.820 -0.126 0.000 2.362 75 A HA 0.301 4.621 4.320 -0.000 0.000 0.276 75 A C 1.168 178.656 177.584 -0.160 0.000 1.153 75 A CA -0.391 51.567 52.037 -0.132 0.000 0.813 75 A CB 0.231 19.141 19.000 -0.151 0.000 1.081 75 A HN 0.655 nan 8.150 nan 0.000 0.507 76 L N 1.522 122.622 121.223 -0.205 0.000 2.316 76 L HA 0.263 4.603 4.340 -0.000 0.000 0.207 76 L C 0.479 177.186 176.870 -0.272 0.000 1.070 76 L CA 0.718 55.328 54.840 -0.383 0.000 0.820 76 L CB -0.225 41.513 42.059 -0.536 0.000 0.992 76 L HN 0.656 nan 8.230 nan 0.000 0.466 77 M N -0.581 118.965 119.600 -0.091 0.000 2.484 77 M HA 0.318 4.798 4.480 -0.000 0.000 0.289 77 M C -1.135 175.206 176.300 0.067 0.000 1.206 77 M CA -0.231 55.061 55.300 -0.013 0.000 0.892 77 M CB 3.383 35.991 32.600 0.014 0.000 1.712 77 M HN -0.143 nan 8.290 nan 0.000 0.462 78 E N 3.964 124.188 120.200 0.039 0.000 2.155 78 E HA 0.647 4.997 4.350 -0.000 0.000 0.264 78 E C -1.614 174.911 176.600 -0.126 0.000 0.886 78 E CA -0.546 55.809 56.400 -0.076 0.000 0.752 78 E CB 1.393 31.110 29.700 0.028 0.000 1.133 78 E HN 0.681 nan 8.360 nan 0.000 0.414 79 I N 0.910 121.365 120.570 -0.192 0.000 2.740 79 I HA 0.696 4.866 4.170 -0.000 0.000 0.303 79 I C -0.869 175.162 176.117 -0.142 0.000 1.044 79 I CA -1.164 60.065 61.300 -0.117 0.000 1.064 79 I CB 2.126 40.085 38.000 -0.068 0.000 1.249 79 I HN 0.397 nan 8.210 nan 0.000 0.433 80 R N 2.907 123.357 120.500 -0.082 0.000 2.604 80 R HA 0.786 5.126 4.340 -0.000 0.000 0.281 80 R C -0.836 175.446 176.300 -0.031 0.000 1.020 80 R CA -0.303 55.760 56.100 -0.062 0.000 0.899 80 R CB 2.291 32.559 30.300 -0.053 0.000 1.205 80 R HN 1.162 nan 8.270 nan 0.000 0.450 81 G N 1.664 110.453 108.800 -0.018 0.000 2.325 81 G HA2 0.096 4.056 3.960 -0.000 0.000 0.295 81 G HA3 0.096 4.056 3.960 -0.000 0.000 0.295 81 G C -1.692 173.198 174.900 -0.016 0.000 1.274 81 G CA -0.830 44.262 45.100 -0.014 0.000 0.857 81 G HN 0.507 nan 8.290 nan 0.000 0.499 82 D N -0.003 120.380 120.400 -0.027 0.000 2.455 82 D HA 0.174 4.814 4.640 -0.000 0.000 0.241 82 D C 1.003 177.260 176.300 -0.072 0.000 1.138 82 D CA -0.261 53.707 54.000 -0.053 0.000 0.877 82 D CB 1.055 41.828 40.800 -0.044 0.000 1.187 82 D HN 0.181 nan 8.370 nan 0.000 0.451 83 F N 2.564 122.276 119.950 -0.398 0.000 2.095 83 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 83 F C 2.464 178.153 175.800 -0.184 0.000 1.104 83 F CA 2.031 59.764 58.000 -0.445 0.000 1.232 83 F CB -0.440 37.898 39.000 -1.103 0.000 0.987 83 F HN 0.389 nan 8.300 nan 0.000 0.475 84 S N -0.134 115.488 115.700 -0.130 0.000 2.383 84 S HA -0.293 4.177 4.470 -0.000 0.000 0.229 84 S C 1.981 176.521 174.600 -0.100 0.000 1.030 84 S CA 1.495 59.638 58.200 -0.096 0.000 1.002 84 S CB -0.837 62.337 63.200 -0.044 0.000 0.829 84 S HN 0.479 nan 8.310 nan 0.000 0.467 85 M N 1.219 120.766 119.600 -0.088 0.000 2.349 85 M HA 0.350 4.830 4.480 -0.000 0.000 0.266 85 M C 1.738 177.989 176.300 -0.083 0.000 1.076 85 M CA 1.036 56.296 55.300 -0.067 0.000 1.126 85 M CB -0.568 32.005 32.600 -0.045 0.000 1.392 85 M HN 0.313 nan 8.290 nan 0.000 0.440 86 L N -1.030 120.122 121.223 -0.118 0.000 2.093 86 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 86 L C 2.110 178.894 176.870 -0.144 0.000 1.085 86 L CA 0.983 55.755 54.840 -0.114 0.000 0.755 86 L CB -0.680 41.312 42.059 -0.110 0.000 0.904 86 L HN 0.318 nan 8.230 nan 0.000 0.435 87 L N -0.473 120.616 121.223 -0.224 0.000 2.109 87 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 87 L C 2.531 179.330 176.870 -0.119 0.000 1.086 87 L CA 1.222 55.929 54.840 -0.223 0.000 0.760 87 L CB -0.396 41.459 42.059 -0.339 0.000 0.910 87 L HN 0.174 nan 8.230 nan 0.000 0.437 88 K N -0.523 119.828 120.400 -0.082 0.000 2.211 88 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 88 K C 1.909 178.485 176.600 -0.039 0.000 1.050 88 K CA 0.855 57.116 56.287 -0.044 0.000 0.945 88 K CB 0.072 32.555 32.500 -0.028 0.000 0.732 88 K HN 0.149 nan 8.250 nan 0.000 0.451 89 V N 0.890 120.778 119.914 -0.043 0.000 2.825 89 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 89 V C 2.078 178.162 176.094 -0.017 0.000 1.068 89 V CA 0.824 63.109 62.300 -0.024 0.000 1.088 89 V CB -0.013 31.799 31.823 -0.019 0.000 0.733 89 V HN 0.321 nan 8.190 nan 0.000 0.468 90 E N 0.853 121.033 120.200 -0.033 0.000 2.110 90 E HA -0.408 3.942 4.350 -0.000 0.000 0.225 90 E C 2.323 178.927 176.600 0.006 0.000 1.063 90 E CA 2.610 58.998 56.400 -0.020 0.000 0.906 90 E CB -0.136 29.539 29.700 -0.042 0.000 0.795 90 E HN 0.367 nan 8.360 nan 0.000 0.479 91 R N -0.373 120.129 120.500 0.004 0.000 2.096 91 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 91 R C 2.390 178.709 176.300 0.031 0.000 1.127 91 R CA 2.133 58.249 56.100 0.026 0.000 0.968 91 R CB -0.590 29.720 30.300 0.016 0.000 0.861 91 R HN 0.231 nan 8.270 nan 0.000 0.440 92 T N 1.109 115.670 114.554 0.011 0.000 2.708 92 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 92 T C 1.625 176.344 174.700 0.031 0.000 1.037 92 T CA 1.250 63.354 62.100 0.007 0.000 1.146 92 T CB -0.274 68.588 68.868 -0.008 0.000 0.865 92 T HN 0.181 nan 8.240 nan 0.000 0.435 93 L N 0.464 121.711 121.223 0.040 0.000 2.042 93 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 93 L C 2.256 179.166 176.870 0.066 0.000 1.076 93 L CA 1.644 56.522 54.840 0.063 0.000 0.749 93 L CB -0.364 41.727 42.059 0.052 0.000 0.893 93 L HN 0.332 nan 8.230 nan 0.000 0.432 94 L N -0.432 120.824 121.223 0.055 0.000 2.131 94 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 94 L C 2.336 179.218 176.870 0.020 0.000 1.087 94 L CA 0.673 55.546 54.840 0.055 0.000 0.767 94 L CB -0.511 41.593 42.059 0.075 0.000 0.917 94 L HN 0.338 nan 8.230 nan 0.000 0.441 95 N N 0.059 118.786 118.700 0.045 0.000 2.166 95 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 95 N C 1.789 177.249 175.510 -0.083 0.000 1.019 95 N CA 1.088 54.155 53.050 0.028 0.000 0.856 95 N CB -0.242 38.328 38.487 0.138 0.000 0.993 95 N HN 0.127 nan 8.380 nan 0.000 0.426 96 L N 1.338 122.567 121.223 0.011 0.000 1.970 96 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 96 L C 2.304 179.251 176.870 0.129 0.000 1.071 96 L CA 1.344 56.248 54.840 0.107 0.000 0.751 96 L CB -0.878 41.270 42.059 0.148 0.000 0.889 96 L HN 0.125 nan 8.230 nan 0.000 0.432 97 L N -1.627 119.621 121.223 0.041 0.000 2.056 97 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 97 L C 2.570 179.393 176.870 -0.078 0.000 1.078 97 L CA 1.142 55.976 54.840 -0.011 0.000 0.749 97 L CB -0.617 41.488 42.059 0.076 0.000 0.901 97 L HN 0.378 nan 8.230 nan 0.000 0.433 98 Q N -1.009 118.684 119.800 -0.179 0.000 2.050 98 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 98 Q C 2.219 177.904 176.000 -0.526 0.000 0.980 98 Q CA 1.657 57.261 55.803 -0.331 0.000 0.840 98 Q CB -0.348 28.116 28.738 -0.456 0.000 0.898 98 Q HN 0.574 nan 8.270 nan 0.000 0.424 99 H N -0.094 118.433 119.070 -0.905 0.000 2.270 99 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 99 H C 2.344 177.631 175.328 -0.068 0.000 1.077 99 H CA 1.590 57.357 56.048 -0.468 0.000 1.294 99 H CB 0.156 29.845 29.762 -0.122 0.000 1.371 99 H HN 0.162 nan 8.280 nan 0.000 0.491 100 S N -0.312 115.321 115.700 -0.113 0.000 2.370 100 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 100 S C 2.336 176.782 174.600 -0.258 0.000 1.033 100 S CA 1.564 59.601 58.200 -0.272 0.000 1.011 100 S CB -0.246 62.784 63.200 -0.284 0.000 0.852 100 S HN 0.469 nan 8.310 nan 0.000 0.457 101 S N 0.345 115.950 115.700 -0.158 0.000 2.453 101 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 101 S C 1.949 176.527 174.600 -0.036 0.000 1.005 101 S CA 0.777 58.944 58.200 -0.056 0.000 0.949 101 S CB -0.638 62.647 63.200 0.142 0.000 0.774 101 S HN 0.686 nan 8.310 nan 0.000 0.510 102 G N 1.854 110.620 108.800 -0.057 0.000 2.402 102 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 102 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 102 G C 1.297 176.170 174.900 -0.045 0.000 1.162 102 G CA 0.535 45.635 45.100 -0.000 0.000 0.777 102 G HN 0.494 nan 8.290 nan 0.000 0.539 103 I N 1.264 121.750 120.570 -0.140 0.000 2.286 103 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 103 I C 3.272 179.313 176.117 -0.127 0.000 1.104 103 I CA 0.876 62.088 61.300 -0.147 0.000 1.397 103 I CB -0.188 37.675 38.000 -0.229 0.000 1.072 103 I HN 0.222 nan 8.210 nan 0.000 0.417 104 A N 0.374 123.103 122.820 -0.152 0.000 1.908 104 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 104 A C 2.386 179.922 177.584 -0.081 0.000 1.181 104 A CA 2.497 54.453 52.037 -0.136 0.000 0.627 104 A CB -1.078 17.826 19.000 -0.160 0.000 0.818 104 A HN 0.386 nan 8.150 nan 0.000 0.445 105 T N 0.062 114.577 114.554 -0.064 0.000 2.737 105 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 105 T C 1.846 176.544 174.700 -0.004 0.000 1.038 105 T CA 1.149 63.219 62.100 -0.049 0.000 1.144 105 T CB -0.306 68.533 68.868 -0.049 0.000 0.866 105 T HN 0.347 nan 8.240 nan 0.000 0.434 106 L N 0.886 122.120 121.223 0.019 0.000 2.083 106 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 106 L C 2.445 179.412 176.870 0.163 0.000 1.083 106 L CA 1.579 56.474 54.840 0.092 0.000 0.752 106 L CB -0.881 41.222 42.059 0.074 0.000 0.899 106 L HN 0.318 nan 8.230 nan 0.000 0.433 107 T N -0.455 114.129 114.554 0.050 0.000 2.746 107 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 107 T C 2.068 176.823 174.700 0.091 0.000 1.039 107 T CA 1.646 63.769 62.100 0.039 0.000 1.142 107 T CB -0.232 68.601 68.868 -0.057 0.000 0.866 107 T HN 0.648 nan 8.240 nan 0.000 0.444 108 S N 1.855 117.575 115.700 0.033 0.000 2.383 108 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 108 S C 2.076 176.694 174.600 0.030 0.000 1.030 108 S CA 0.841 59.049 58.200 0.014 0.000 1.002 108 S CB -0.399 62.785 63.200 -0.028 0.000 0.829 108 S HN 0.420 nan 8.310 nan 0.000 0.467 109 R N -0.292 120.236 120.500 0.047 0.000 2.083 109 R HA -0.007 4.333 4.340 -0.000 0.000 0.237 109 R C 2.063 178.331 176.300 -0.053 0.000 1.137 109 R CA 1.862 57.951 56.100 -0.018 0.000 0.951 109 R CB -0.563 29.711 30.300 -0.044 0.000 0.851 109 R HN 0.500 nan 8.270 nan 0.000 0.434 110 F N 0.147 120.073 119.950 -0.040 0.000 2.146 110 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 110 F C 2.430 178.209 175.800 -0.035 0.000 1.096 110 F CA 0.999 58.978 58.000 -0.035 0.000 1.275 110 F CB -0.580 38.397 39.000 -0.039 0.000 1.008 110 F HN -0.213 nan 8.300 nan 0.000 0.480 111 V N -0.069 119.930 119.914 0.143 0.000 2.392 111 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 111 V C 2.332 178.429 176.094 0.006 0.000 1.059 111 V CA 2.241 64.576 62.300 0.057 0.000 1.051 111 V CB -0.620 31.223 31.823 0.033 0.000 0.658 111 V HN 0.371 nan 8.190 nan 0.000 0.455 112 E N 0.227 120.422 120.200 -0.009 0.000 2.031 112 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 112 E C 2.268 178.836 176.600 -0.054 0.000 0.994 112 E CA 1.405 57.782 56.400 -0.038 0.000 0.800 112 E CB -0.294 29.378 29.700 -0.047 0.000 0.752 112 E HN 0.543 nan 8.360 nan 0.000 0.447 113 A N 1.737 124.512 122.820 -0.075 0.000 1.933 113 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 113 A C 2.196 179.755 177.584 -0.042 0.000 1.175 113 A CA 1.044 53.031 52.037 -0.084 0.000 0.628 113 A CB -0.672 18.234 19.000 -0.155 0.000 0.814 113 A HN 0.438 nan 8.150 nan 0.000 0.444 114 L N -0.102 121.113 121.223 -0.013 0.000 1.989 114 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 114 L C 0.526 177.376 176.870 -0.034 0.000 1.071 114 L CA 2.415 57.259 54.840 0.007 0.000 0.749 114 L CB -1.501 40.577 42.059 0.030 0.000 0.890 114 L HN 0.655 nan 8.230 nan 0.000 0.431 115 N N 0.342 119.001 118.700 -0.070 0.000 2.586 115 N HA -0.217 4.523 4.740 -0.000 0.000 0.282 115 N C -0.871 174.551 175.510 -0.147 0.000 1.171 115 N CA 1.014 53.994 53.050 -0.116 0.000 0.733 115 N CB -0.796 37.645 38.487 -0.078 0.000 0.910 115 N HN 0.555 nan 8.380 nan 0.000 0.548 116 S N 1.246 116.803 115.700 -0.239 0.000 2.580 116 S HA 0.355 4.825 4.470 -0.000 0.000 0.281 116 S C -0.384 174.038 174.600 -0.297 0.000 1.129 116 S CA -0.703 57.370 58.200 -0.211 0.000 0.862 116 S CB 0.627 63.784 63.200 -0.073 0.000 1.090 116 S HN 0.409 nan 8.310 nan 0.000 0.451 117 H N 2.681 121.756 119.070 0.008 0.000 2.740 117 H HA 0.345 4.901 4.556 -0.000 0.000 0.265 117 H C 1.132 176.464 175.328 0.006 0.000 0.978 117 H CA 0.269 56.321 56.048 0.005 0.000 1.198 117 H CB 0.484 30.247 29.762 0.002 0.000 1.467 117 H HN 0.545 nan 8.280 nan 0.000 0.511 118 K N 0.580 121.035 120.400 0.093 0.000 2.186 118 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 118 K C 0.538 177.163 176.600 0.041 0.000 1.052 118 K CA 0.339 56.662 56.287 0.060 0.000 0.965 118 K CB 0.783 33.309 32.500 0.043 0.000 0.746 118 K HN -0.122 nan 8.250 nan 0.000 0.457 119 V N 2.205 122.138 119.914 0.031 0.000 2.481 119 V HA 0.234 4.354 4.120 -0.000 0.000 0.286 119 V C 0.004 176.112 176.094 0.025 0.000 1.042 119 V CA -0.753 61.563 62.300 0.028 0.000 0.928 119 V CB 1.453 33.294 31.823 0.030 0.000 0.986 119 V HN 0.156 nan 8.190 nan 0.000 0.462 120 R N 3.287 123.799 120.500 0.020 0.000 2.474 120 R HA 0.571 4.911 4.340 -0.000 0.000 0.295 120 R C -0.893 175.414 176.300 0.011 0.000 0.980 120 R CA -0.718 55.390 56.100 0.013 0.000 0.934 120 R CB 1.690 31.989 30.300 -0.001 0.000 1.101 120 R HN 0.559 nan 8.270 nan 0.000 0.469 121 L N 5.331 126.559 121.223 0.008 0.000 2.264 121 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 121 L C -1.059 175.802 176.870 -0.015 0.000 1.044 121 L CA -0.453 54.389 54.840 0.003 0.000 0.807 121 L CB 0.692 42.758 42.059 0.011 0.000 1.192 121 L HN 0.494 nan 8.230 nan 0.000 0.425 122 L N 3.044 124.261 121.223 -0.010 0.000 2.322 122 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 122 L C -0.308 176.559 176.870 -0.005 0.000 1.012 122 L CA -0.971 53.876 54.840 0.011 0.000 0.815 122 L CB 1.803 43.908 42.059 0.076 0.000 1.295 122 L HN 0.586 nan 8.230 nan 0.000 0.438 123 D N -0.796 119.613 120.400 0.015 0.000 2.481 123 D HA 0.600 5.240 4.640 -0.000 0.000 0.283 123 D C -0.171 176.137 176.300 0.014 0.000 1.192 123 D CA -0.322 53.667 54.000 -0.019 0.000 1.100 123 D CB 0.605 41.391 40.800 -0.024 0.000 1.166 123 D HN 0.443 nan 8.370 nan 0.000 0.584 124 T N -2.286 112.265 114.554 -0.005 0.000 2.647 124 T HA 0.399 4.749 4.350 -0.000 0.000 0.295 124 T C 0.138 174.829 174.700 -0.016 0.000 1.126 124 T CA -0.716 61.356 62.100 -0.046 0.000 1.040 124 T CB 1.512 70.358 68.868 -0.037 0.000 1.472 124 T HN 0.226 nan 8.240 nan 0.000 0.500 125 R N 0.259 120.739 120.500 -0.034 0.000 2.388 125 R HA 0.197 4.537 4.340 -0.000 0.000 0.247 125 R C -0.096 176.217 176.300 0.020 0.000 0.931 125 R CA 0.145 56.245 56.100 0.000 0.000 1.082 125 R CB 0.166 30.459 30.300 -0.011 0.000 1.135 125 R HN 0.200 nan 8.270 nan 0.000 0.525 126 K N 1.940 122.359 120.400 0.032 0.000 2.150 126 K HA 0.061 4.381 4.320 -0.000 0.000 0.261 126 K C -0.147 176.507 176.600 0.091 0.000 1.127 126 K CA 0.077 56.396 56.287 0.052 0.000 0.989 126 K CB 0.782 33.326 32.500 0.073 0.000 1.475 126 K HN 0.079 nan 8.250 nan 0.000 0.391 127 T N -0.898 113.705 114.554 0.082 0.000 2.907 127 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 127 T C 0.069 174.833 174.700 0.107 0.000 1.066 127 T CA -1.197 60.970 62.100 0.112 0.000 1.012 127 T CB 1.531 70.467 68.868 0.114 0.000 1.184 127 T HN 0.304 nan 8.240 nan 0.000 0.522 128 R N 1.515 122.096 120.500 0.136 0.000 2.539 128 R HA 0.380 4.720 4.340 -0.000 0.000 0.275 128 R C -2.282 174.071 176.300 0.088 0.000 1.077 128 R CA -1.802 54.360 56.100 0.104 0.000 1.097 128 R CB 0.052 30.419 30.300 0.112 0.000 1.018 128 R HN 0.529 nan 8.270 nan 0.000 0.483 129 P HA -0.105 nan 4.420 nan 0.000 0.261 129 P C -0.085 177.250 177.300 0.058 0.000 1.173 129 P CA 0.188 63.316 63.100 0.046 0.000 0.760 129 P CB 0.463 32.174 31.700 0.019 0.000 0.783 130 L N 0.756 122.027 121.223 0.080 0.000 4.884 130 L HA -0.225 4.115 4.340 -0.000 0.000 0.430 130 L C 1.109 178.110 176.870 0.217 0.000 1.087 130 L CA 1.259 56.168 54.840 0.115 0.000 1.033 130 L CB -2.218 39.871 42.059 0.050 0.000 2.030 130 L HN 0.497 nan 8.230 nan 0.000 0.762 131 L N -2.000 119.350 121.223 0.211 0.000 2.959 131 L HA 0.229 4.569 4.340 -0.000 0.000 0.259 131 L C 2.092 179.119 176.870 0.262 0.000 1.185 131 L CA -0.364 54.658 54.840 0.304 0.000 0.998 131 L CB 0.176 42.428 42.059 0.321 0.000 1.337 131 L HN 0.165 nan 8.230 nan 0.000 0.555 132 R N 2.049 122.660 120.500 0.186 0.000 2.136 132 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 132 R C 1.872 178.254 176.300 0.137 0.000 1.131 132 R CA 2.260 58.445 56.100 0.141 0.000 0.937 132 R CB -0.647 29.717 30.300 0.108 0.000 0.863 132 R HN 0.316 nan 8.270 nan 0.000 0.435 133 I N -0.323 120.329 120.570 0.136 0.000 2.315 133 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 133 I C 2.063 178.254 176.117 0.123 0.000 1.117 133 I CA 1.076 62.444 61.300 0.112 0.000 1.404 133 I CB -0.292 37.760 38.000 0.086 0.000 1.071 133 I HN 0.171 nan 8.210 nan 0.000 0.419 134 F N 1.877 121.792 119.950 -0.059 0.000 2.102 134 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 134 F C 2.408 178.197 175.800 -0.019 0.000 1.105 134 F CA 1.815 59.683 58.000 -0.220 0.000 1.239 134 F CB -0.159 38.603 39.000 -0.396 0.000 0.991 134 F HN 0.010 nan 8.300 nan 0.000 0.474 135 E N -0.213 120.067 120.200 0.133 0.000 2.152 135 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 135 E C 2.111 178.691 176.600 -0.033 0.000 0.983 135 E CA 0.692 57.108 56.400 0.026 0.000 0.818 135 E CB -0.058 29.735 29.700 0.154 0.000 0.758 135 E HN 0.260 nan 8.360 nan 0.000 0.467 136 K N 0.476 120.892 120.400 0.027 0.000 2.097 136 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 136 K C 2.085 178.686 176.600 0.002 0.000 1.049 136 K CA 1.050 57.348 56.287 0.018 0.000 0.933 136 K CB -0.392 32.139 32.500 0.053 0.000 0.717 136 K HN 0.300 nan 8.250 nan 0.000 0.442 137 Y N 1.668 121.885 120.300 -0.139 0.000 2.242 137 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 137 Y C 2.192 177.956 175.900 -0.227 0.000 1.137 137 Y CA 1.527 59.533 58.100 -0.157 0.000 1.181 137 Y CB -0.153 38.223 38.460 -0.140 0.000 0.989 137 Y HN -0.061 nan 8.280 nan 0.000 0.527 138 S N 0.000 115.494 115.700 -0.343 0.000 2.356 138 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 138 S C 2.063 176.461 174.600 -0.337 0.000 1.032 138 S CA 1.511 59.431 58.200 -0.466 0.000 1.005 138 S CB -0.792 62.168 63.200 -0.401 0.000 0.867 138 S HN 0.363 nan 8.310 nan 0.000 0.449 139 V N 2.293 122.075 119.914 -0.221 0.000 2.380 139 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 139 V C 2.200 178.198 176.094 -0.160 0.000 1.063 139 V CA 1.483 63.687 62.300 -0.162 0.000 1.055 139 V CB -0.726 31.030 31.823 -0.110 0.000 0.657 139 V HN 0.413 nan 8.190 nan 0.000 0.455 140 L N 0.152 121.266 121.223 -0.182 0.000 1.994 140 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 140 L C 2.350 179.104 176.870 -0.193 0.000 1.071 140 L CA 1.685 56.429 54.840 -0.161 0.000 0.745 140 L CB -0.665 41.299 42.059 -0.157 0.000 0.892 140 L HN 0.408 nan 8.230 nan 0.000 0.431 141 N N 0.228 118.743 118.700 -0.309 0.000 2.519 141 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 141 N C 1.559 176.966 175.510 -0.171 0.000 1.062 141 N CA 1.155 54.041 53.050 -0.274 0.000 0.910 141 N CB -0.325 37.910 38.487 -0.421 0.000 0.958 141 N HN 0.365 nan 8.380 nan 0.000 0.445 142 G N -0.955 107.753 108.800 -0.153 0.000 2.777 142 G HA2 0.273 4.233 3.960 -0.000 0.000 0.211 142 G HA3 0.273 4.233 3.960 -0.000 0.000 0.211 142 G C 0.944 175.808 174.900 -0.060 0.000 1.149 142 G CA 0.463 45.504 45.100 -0.098 0.000 0.785 142 G HN 0.419 nan 8.290 nan 0.000 0.536 143 G N -1.631 107.131 108.800 -0.063 0.000 2.168 143 G HA2 0.218 4.178 3.960 -0.000 0.000 0.197 143 G HA3 0.218 4.178 3.960 -0.000 0.000 0.197 143 G C 0.382 175.270 174.900 -0.019 0.000 0.997 143 G CA 0.400 45.481 45.100 -0.031 0.000 0.658 143 G HN 1.178 nan 8.290 nan 0.000 0.513 144 A N -0.491 122.307 122.820 -0.036 0.000 2.624 144 A HA 0.975 5.295 4.320 -0.000 0.000 0.267 144 A C 0.476 178.040 177.584 -0.034 0.000 1.282 144 A CA 0.448 52.469 52.037 -0.027 0.000 0.934 144 A CB 1.052 20.030 19.000 -0.036 0.000 1.510 144 A HN 0.976 nan 8.150 nan 0.000 0.477 145 S N -0.030 115.652 115.700 -0.029 0.000 2.648 145 S HA 0.502 4.972 4.470 -0.000 0.000 0.305 145 S C -0.687 173.898 174.600 -0.025 0.000 1.094 145 S CA -0.782 57.401 58.200 -0.030 0.000 0.983 145 S CB 1.099 64.281 63.200 -0.029 0.000 1.101 145 S HN 0.627 nan 8.310 nan 0.000 0.514 146 N N 1.336 120.024 118.700 -0.020 0.000 2.487 146 N HA 0.302 5.042 4.740 -0.000 0.000 0.292 146 N C -0.510 175.007 175.510 0.013 0.000 1.108 146 N CA -0.346 52.708 53.050 0.007 0.000 0.956 146 N CB 0.649 39.143 38.487 0.012 0.000 1.176 146 N HN 0.605 nan 8.380 nan 0.000 0.484 147 H N 0.887 119.947 119.070 -0.016 0.000 2.645 147 H HA 0.259 4.815 4.556 -0.000 0.000 0.308 147 H C 0.235 175.560 175.328 -0.005 0.000 1.495 147 H CA -0.468 55.573 56.048 -0.012 0.000 1.518 147 H CB 1.052 30.806 29.762 -0.014 0.000 1.752 147 H HN 0.531 nan 8.280 nan 0.000 0.797 148 R N 0.428 121.118 120.500 0.316 0.000 2.817 148 R HA -0.037 4.303 4.340 -0.000 0.000 0.264 148 R C 0.318 176.688 176.300 0.117 0.000 1.009 148 R CA -0.000 56.199 56.100 0.165 0.000 1.133 148 R CB 0.268 30.675 30.300 0.178 0.000 1.013 148 R HN 0.315 nan 8.270 nan 0.000 0.453 149 L N 0.292 121.559 121.223 0.073 0.000 2.529 149 L HA 0.309 4.649 4.340 -0.000 0.000 0.223 149 L C 0.943 177.847 176.870 0.056 0.000 1.113 149 L CA 1.485 56.362 54.840 0.062 0.000 0.861 149 L CB 0.366 42.456 42.059 0.051 0.000 1.012 149 L HN 1.019 nan 8.230 nan 0.000 0.461 150 G N -2.299 106.533 108.800 0.053 0.000 2.490 150 G HA2 0.271 4.231 3.960 -0.000 0.000 0.308 150 G HA3 0.271 4.231 3.960 -0.000 0.000 0.308 150 G C -0.307 174.618 174.900 0.042 0.000 1.286 150 G CA -0.713 44.414 45.100 0.045 0.000 0.825 150 G HN -0.171 nan 8.290 nan 0.000 0.479 151 L N 0.793 122.040 121.223 0.039 0.000 2.599 151 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 151 L C 1.782 178.674 176.870 0.036 0.000 1.141 151 L CA 1.084 55.948 54.840 0.039 0.000 0.877 151 L CB -0.057 42.028 42.059 0.045 0.000 1.009 151 L HN 0.691 nan 8.230 nan 0.000 0.447 152 D N -2.261 118.160 120.400 0.034 0.000 2.392 152 D HA -0.123 4.517 4.640 -0.000 0.000 0.206 152 D C 1.454 177.770 176.300 0.026 0.000 1.046 152 D CA 0.166 54.184 54.000 0.030 0.000 0.865 152 D CB 0.020 40.838 40.800 0.029 0.000 0.969 152 D HN 0.005 nan 8.370 nan 0.000 0.509 153 D N 0.914 121.332 120.400 0.030 0.000 2.144 153 D HA 0.138 4.778 4.640 -0.000 0.000 0.200 153 D C 0.383 176.696 176.300 0.021 0.000 0.978 153 D CA 1.323 55.340 54.000 0.027 0.000 0.833 153 D CB 0.367 41.191 40.800 0.040 0.000 0.961 153 D HN 0.360 nan 8.370 nan 0.000 0.470 154 A N -1.069 121.765 122.820 0.025 0.000 2.586 154 A HA 0.463 4.783 4.320 -0.000 0.000 0.291 154 A C -1.752 175.839 177.584 0.011 0.000 1.062 154 A CA -0.659 51.387 52.037 0.015 0.000 0.666 154 A CB 0.575 19.591 19.000 0.027 0.000 1.281 154 A HN 0.070 nan 8.150 nan 0.000 0.421 155 L N 1.334 122.554 121.223 -0.005 0.000 2.289 155 L HA 0.706 5.046 4.340 -0.000 0.000 0.285 155 L C -0.547 176.300 176.870 -0.038 0.000 1.049 155 L CA -0.399 54.427 54.840 -0.022 0.000 0.804 155 L CB 1.152 43.194 42.059 -0.029 0.000 1.195 155 L HN 0.883 nan 8.230 nan 0.000 0.428 156 M N 6.090 125.640 119.600 -0.083 0.000 2.142 156 M HA 0.442 4.922 4.480 -0.000 0.000 0.299 156 M C -1.705 174.430 176.300 -0.276 0.000 0.960 156 M CA -0.471 54.765 55.300 -0.106 0.000 0.920 156 M CB 1.414 33.976 32.600 -0.064 0.000 1.541 156 M HN 0.443 nan 8.290 nan 0.000 0.429 157 L N 5.780 126.869 121.223 -0.225 0.000 2.307 157 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 157 L C -0.460 176.348 176.870 -0.102 0.000 1.023 157 L CA -0.631 54.014 54.840 -0.325 0.000 0.810 157 L CB 1.456 43.459 42.059 -0.092 0.000 1.231 157 L HN 0.687 nan 8.230 nan 0.000 0.423 158 K N 0.451 120.893 120.400 0.069 0.000 2.349 158 K HA 0.376 4.696 4.320 -0.000 0.000 0.243 158 K C 0.206 176.913 176.600 0.177 0.000 1.058 158 K CA -0.877 55.494 56.287 0.140 0.000 0.871 158 K CB 1.107 33.690 32.500 0.139 0.000 1.337 158 K HN 0.517 nan 8.250 nan 0.000 0.469 159 D N 0.636 121.087 120.400 0.086 0.000 2.191 159 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 159 D C 1.227 177.546 176.300 0.032 0.000 1.007 159 D CA 2.293 56.317 54.000 0.039 0.000 0.865 159 D CB -1.052 39.755 40.800 0.012 0.000 0.929 159 D HN 0.577 nan 8.370 nan 0.000 0.447 160 T N 0.656 115.232 114.554 0.038 0.000 2.684 160 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 160 T C 1.834 176.507 174.700 -0.046 0.000 1.036 160 T CA 1.714 63.783 62.100 -0.050 0.000 1.148 160 T CB -0.495 68.275 68.868 -0.164 0.000 0.863 160 T HN 0.452 nan 8.240 nan 0.000 0.436 161 H N 0.344 119.438 119.070 0.039 0.000 2.363 161 H HA 0.076 4.632 4.556 -0.000 0.000 0.301 161 H C 2.257 177.583 175.328 -0.003 0.000 1.074 161 H CA 0.745 56.819 56.048 0.044 0.000 1.354 161 H CB -0.275 29.516 29.762 0.050 0.000 1.397 161 H HN 0.185 nan 8.280 nan 0.000 0.516 162 L N 1.159 122.456 121.223 0.125 0.000 2.083 162 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 162 L C 2.431 179.257 176.870 -0.073 0.000 1.083 162 L CA 1.168 56.015 54.840 0.012 0.000 0.752 162 L CB -1.130 40.938 42.059 0.015 0.000 0.899 162 L HN 0.181 nan 8.230 nan 0.000 0.433 163 R N -0.952 119.471 120.500 -0.128 0.000 2.261 163 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 163 R C 0.951 176.965 176.300 -0.477 0.000 1.141 163 R CA 0.854 56.774 56.100 -0.300 0.000 1.001 163 R CB -0.063 30.006 30.300 -0.384 0.000 0.866 163 R HN 0.532 nan 8.270 nan 0.000 0.468 164 H N -1.483 117.540 119.070 -0.079 0.000 2.528 164 H HA 0.198 4.753 4.556 -0.000 0.000 0.282 164 H C -0.670 174.556 175.328 -0.170 0.000 1.097 164 H CA -0.034 55.951 56.048 -0.105 0.000 1.121 164 H CB 0.771 30.473 29.762 -0.100 0.000 1.590 164 H HN -0.134 nan 8.280 nan 0.000 0.553 165 V N 2.031 121.872 119.914 -0.123 0.000 2.326 165 V HA 0.051 4.171 4.120 -0.000 0.000 0.281 165 V C 1.302 177.336 176.094 -0.101 0.000 1.015 165 V CA -0.537 61.635 62.300 -0.212 0.000 0.823 165 V CB 2.008 33.645 31.823 -0.310 0.000 1.009 165 V HN 0.118 nan 8.190 nan 0.000 0.436 166 K N 3.410 123.770 120.400 -0.066 0.000 1.978 166 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 166 K C 0.890 177.491 176.600 0.002 0.000 1.049 166 K CA 1.835 58.109 56.287 -0.022 0.000 0.939 166 K CB 0.103 32.600 32.500 -0.004 0.000 0.721 166 K HN 0.689 nan 8.250 nan 0.000 0.441 167 D N 0.375 120.794 120.400 0.031 0.000 2.461 167 D HA 0.014 4.654 4.640 -0.000 0.000 0.240 167 D C 0.840 177.206 176.300 0.110 0.000 1.094 167 D CA -0.172 53.866 54.000 0.064 0.000 0.868 167 D CB 0.836 41.684 40.800 0.081 0.000 1.062 167 D HN 0.192 nan 8.370 nan 0.000 0.530 168 L N 3.986 125.264 121.223 0.091 0.000 2.012 168 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 168 L C 2.292 179.254 176.870 0.154 0.000 1.073 168 L CA 1.326 56.248 54.840 0.138 0.000 0.748 168 L CB -0.023 42.083 42.059 0.079 0.000 0.891 168 L HN 0.393 nan 8.230 nan 0.000 0.431 169 K N -0.853 119.604 120.400 0.095 0.000 2.097 169 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 169 K C 2.253 178.898 176.600 0.075 0.000 1.049 169 K CA 1.758 58.085 56.287 0.067 0.000 0.933 169 K CB -0.064 32.465 32.500 0.049 0.000 0.717 169 K HN 0.258 nan 8.250 nan 0.000 0.442 170 S N -0.105 115.672 115.700 0.129 0.000 2.355 170 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 170 S C 1.767 176.525 174.600 0.264 0.000 1.031 170 S CA 0.951 59.265 58.200 0.191 0.000 0.993 170 S CB -0.516 62.817 63.200 0.222 0.000 0.859 170 S HN 0.449 nan 8.310 nan 0.000 0.453 171 F N 2.514 122.524 119.950 0.101 0.000 2.065 171 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 171 F C 1.941 177.783 175.800 0.070 0.000 1.112 171 F CA 1.638 59.695 58.000 0.095 0.000 1.212 171 F CB -0.675 38.364 39.000 0.065 0.000 0.975 171 F HN 0.211 nan 8.300 nan 0.000 0.476 172 L N -0.801 120.400 121.223 -0.036 0.000 2.046 172 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 172 L C 2.316 179.088 176.870 -0.163 0.000 1.077 172 L CA 1.913 56.655 54.840 -0.162 0.000 0.747 172 L CB -1.419 40.613 42.059 -0.045 0.000 0.896 172 L HN 0.152 nan 8.230 nan 0.000 0.432 173 T N -1.830 112.641 114.554 -0.139 0.000 2.720 173 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 173 T C 1.647 176.170 174.700 -0.295 0.000 1.037 173 T CA 1.252 63.212 62.100 -0.233 0.000 1.144 173 T CB -0.270 68.397 68.868 -0.334 0.000 0.864 173 T HN 0.368 nan 8.240 nan 0.000 0.444 174 H N -0.159 118.874 119.070 -0.063 0.000 2.553 174 H HA 0.476 5.032 4.556 -0.000 0.000 0.265 174 H C 2.224 177.477 175.328 -0.126 0.000 0.964 174 H CA 0.513 56.525 56.048 -0.060 0.000 1.156 174 H CB -0.015 29.741 29.762 -0.011 0.000 1.411 174 H HN 0.384 nan 8.280 nan 0.000 0.558 175 A N 1.236 123.956 122.820 -0.167 0.000 1.975 175 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 175 A C 2.254 179.759 177.584 -0.132 0.000 1.170 175 A CA 0.115 51.996 52.037 -0.261 0.000 0.656 175 A CB 0.040 18.693 19.000 -0.578 0.000 0.821 175 A HN 0.091 nan 8.150 nan 0.000 0.449 176 R N 1.100 121.539 120.500 -0.102 0.000 2.153 176 R HA -0.223 4.117 4.340 -0.000 0.000 0.252 176 R C 1.874 178.179 176.300 0.009 0.000 1.158 176 R CA 1.952 58.028 56.100 -0.040 0.000 0.975 176 R CB -0.745 29.540 30.300 -0.025 0.000 0.871 176 R HN 0.863 nan 8.270 nan 0.000 0.450 177 K N -0.255 120.152 120.400 0.011 0.000 2.366 177 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 177 K C 1.017 177.629 176.600 0.020 0.000 1.044 177 K CA 0.979 57.283 56.287 0.028 0.000 0.973 177 K CB 0.109 32.627 32.500 0.031 0.000 0.767 177 K HN 0.009 nan 8.250 nan 0.000 0.475 178 N N 0.654 119.357 118.700 0.005 0.000 2.270 178 N HA 0.175 4.915 4.740 -0.000 0.000 0.198 178 N C -0.406 175.109 175.510 0.008 0.000 1.117 178 N CA 0.179 53.233 53.050 0.008 0.000 0.845 178 N CB 0.490 38.980 38.487 0.005 0.000 0.980 178 N HN 0.176 nan 8.380 nan 0.000 0.486 179 L N 1.488 122.716 121.223 0.007 0.000 2.333 179 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 179 L C -2.042 174.852 176.870 0.041 0.000 1.010 179 L CA -1.943 52.903 54.840 0.011 0.000 0.818 179 L CB 1.856 43.907 42.059 -0.014 0.000 1.306 179 L HN -0.163 nan 8.230 nan 0.000 0.430 180 P HA -0.081 nan 4.420 nan 0.000 0.267 180 P C 0.516 177.889 177.300 0.122 0.000 1.200 180 P CA -0.127 63.019 63.100 0.078 0.000 0.772 180 P CB 0.530 32.263 31.700 0.055 0.000 0.855 181 F N 2.749 122.690 119.950 -0.016 0.000 2.236 181 F HA -0.195 4.332 4.527 -0.000 0.000 0.302 181 F C 1.860 177.648 175.800 -0.021 0.000 1.073 181 F CA 2.333 60.321 58.000 -0.019 0.000 1.336 181 F CB -0.815 38.175 39.000 -0.017 0.000 1.040 181 F HN 0.351 nan 8.300 nan 0.000 0.507 182 T N -2.078 112.419 114.554 -0.095 0.000 3.060 182 T HA 0.513 4.863 4.350 -0.000 0.000 0.249 182 T C 0.919 175.539 174.700 -0.134 0.000 1.079 182 T CA 0.167 62.145 62.100 -0.203 0.000 1.013 182 T CB -0.699 68.108 68.868 -0.102 0.000 0.975 182 T HN 0.291 nan 8.240 nan 0.000 0.518 183 A N 1.574 124.347 122.820 -0.079 0.000 2.445 183 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 183 A C 0.213 177.754 177.584 -0.071 0.000 1.075 183 A CA -0.330 51.674 52.037 -0.056 0.000 0.777 183 A CB 0.281 19.264 19.000 -0.028 0.000 1.013 183 A HN 0.485 nan 8.150 nan 0.000 0.493 184 K N 0.941 121.309 120.400 -0.054 0.000 2.156 184 K HA 0.639 4.959 4.320 -0.000 0.000 0.254 184 K C -1.111 175.468 176.600 -0.035 0.000 0.950 184 K CA -0.313 55.944 56.287 -0.050 0.000 0.849 184 K CB 1.736 34.210 32.500 -0.043 0.000 1.100 184 K HN 0.647 nan 8.250 nan 0.000 0.434 185 I N 1.551 122.099 120.570 -0.036 0.000 2.404 185 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 185 I C -0.331 175.775 176.117 -0.019 0.000 0.992 185 I CA -0.574 60.708 61.300 -0.031 0.000 1.149 185 I CB 1.840 39.815 38.000 -0.042 0.000 1.315 185 I HN 0.598 nan 8.210 nan 0.000 0.446 186 E N 6.051 126.243 120.200 -0.012 0.000 2.210 186 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 186 E C -1.623 174.968 176.600 -0.015 0.000 0.883 186 E CA -0.735 55.663 56.400 -0.002 0.000 0.761 186 E CB 1.899 31.619 29.700 0.033 0.000 1.156 186 E HN 0.403 nan 8.360 nan 0.000 0.412 187 I N 3.443 124.004 120.570 -0.015 0.000 2.378 187 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 187 I C -0.156 175.952 176.117 -0.015 0.000 0.992 187 I CA -0.319 60.971 61.300 -0.017 0.000 1.154 187 I CB 1.785 39.775 38.000 -0.018 0.000 1.315 187 I HN 0.501 nan 8.210 nan 0.000 0.448 188 E N 4.789 124.983 120.200 -0.010 0.000 2.289 188 E HA 0.381 4.731 4.350 -0.000 0.000 0.278 188 E C -1.102 175.494 176.600 -0.007 0.000 1.032 188 E CA -0.268 56.130 56.400 -0.005 0.000 0.854 188 E CB 0.973 30.675 29.700 0.003 0.000 1.046 188 E HN 0.539 nan 8.360 nan 0.000 0.409 189 C N 2.255 121.547 119.300 -0.012 0.000 2.614 189 C HA 0.296 4.756 4.460 -0.000 0.000 0.320 189 C C 0.627 175.615 174.990 -0.003 0.000 1.200 189 C CA -0.622 58.386 59.018 -0.017 0.000 1.700 189 C CB 1.029 28.744 27.740 -0.042 0.000 2.275 189 C HN 0.819 nan 8.230 nan 0.000 0.492 190 E N 0.806 121.007 120.200 0.001 0.000 2.789 190 E HA 0.258 4.608 4.350 -0.000 0.000 0.208 190 E C -0.030 176.586 176.600 0.026 0.000 0.988 190 E CA 0.117 56.526 56.400 0.015 0.000 1.092 190 E CB 0.592 30.300 29.700 0.012 0.000 1.066 190 E HN 0.771 nan 8.360 nan 0.000 0.465 191 S N -1.561 114.155 115.700 0.027 0.000 2.615 191 S HA 0.204 4.674 4.470 -0.000 0.000 0.268 191 S C -0.160 174.480 174.600 0.066 0.000 1.146 191 S CA -0.902 57.333 58.200 0.059 0.000 0.818 191 S CB 0.250 63.480 63.200 0.049 0.000 1.111 191 S HN 0.090 nan 8.310 nan 0.000 0.465 192 F N 1.388 121.314 119.950 -0.039 0.000 2.206 192 F HA 0.149 4.676 4.527 -0.000 0.000 0.298 192 F C 2.352 178.085 175.800 -0.111 0.000 1.090 192 F CA 1.781 59.739 58.000 -0.069 0.000 1.323 192 F CB -0.106 38.852 39.000 -0.071 0.000 1.028 192 F HN 0.705 nan 8.300 nan 0.000 0.492 193 E N 0.984 121.270 120.200 0.143 0.000 2.023 193 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 193 E C 2.147 178.688 176.600 -0.099 0.000 1.003 193 E CA 1.769 58.187 56.400 0.030 0.000 0.809 193 E CB -0.543 29.188 29.700 0.051 0.000 0.755 193 E HN 0.560 nan 8.360 nan 0.000 0.449 194 E N 0.222 120.382 120.200 -0.067 0.000 2.086 194 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 194 E C 1.967 178.482 176.600 -0.141 0.000 1.012 194 E CA 1.354 57.706 56.400 -0.080 0.000 0.812 194 E CB -0.169 29.503 29.700 -0.046 0.000 0.743 194 E HN 0.254 nan 8.360 nan 0.000 0.453 195 A N 1.236 123.935 122.820 -0.201 0.000 1.908 195 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 195 A C 2.036 179.415 177.584 -0.342 0.000 1.181 195 A CA 1.679 53.561 52.037 -0.258 0.000 0.627 195 A CB -0.375 18.442 19.000 -0.305 0.000 0.818 195 A HN 0.068 nan 8.150 nan 0.000 0.445 196 K N -0.381 119.730 120.400 -0.481 0.000 2.026 196 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 196 K C 1.646 178.093 176.600 -0.256 0.000 1.048 196 K CA 1.514 57.514 56.287 -0.477 0.000 0.929 196 K CB -0.187 31.952 32.500 -0.601 0.000 0.713 196 K HN 0.493 nan 8.250 nan 0.000 0.439 197 N N 0.720 119.310 118.700 -0.183 0.000 2.244 197 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 197 N C 1.666 177.105 175.510 -0.118 0.000 1.016 197 N CA 1.177 54.164 53.050 -0.106 0.000 0.866 197 N CB -0.279 38.169 38.487 -0.065 0.000 0.980 197 N HN 0.223 nan 8.380 nan 0.000 0.430 198 A N 1.630 124.363 122.820 -0.144 0.000 1.877 198 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 198 A C 2.352 179.823 177.584 -0.190 0.000 1.186 198 A CA 1.257 53.218 52.037 -0.127 0.000 0.620 198 A CB -0.539 18.392 19.000 -0.114 0.000 0.822 198 A HN 0.147 nan 8.150 nan 0.000 0.443 199 M N -0.398 119.002 119.600 -0.333 0.000 2.108 199 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 199 M C 2.147 178.090 176.300 -0.595 0.000 1.066 199 M CA 1.740 56.679 55.300 -0.601 0.000 1.107 199 M CB -0.473 31.472 32.600 -1.092 0.000 1.356 199 M HN 0.634 nan 8.290 nan 0.000 0.406 200 N N 0.504 118.964 118.700 -0.400 0.000 2.396 200 N HA -0.061 4.679 4.740 -0.000 0.000 0.180 200 N C 1.464 176.976 175.510 0.004 0.000 1.028 200 N CA 1.125 54.153 53.050 -0.037 0.000 0.893 200 N CB 0.201 38.731 38.487 0.071 0.000 0.967 200 N HN 0.299 nan 8.380 nan 0.000 0.440 201 A N -0.028 122.765 122.820 -0.044 0.000 2.067 201 A HA 0.232 4.552 4.320 -0.000 0.000 0.217 201 A C 1.534 179.116 177.584 -0.002 0.000 1.156 201 A CA 1.400 53.434 52.037 -0.005 0.000 0.683 201 A CB -0.311 18.688 19.000 -0.002 0.000 0.808 201 A HN 0.464 nan 8.150 nan 0.000 0.455 202 G N -2.718 106.070 108.800 -0.020 0.000 2.198 202 G HA2 0.250 4.210 3.960 -0.000 0.000 0.156 202 G HA3 0.250 4.210 3.960 -0.000 0.000 0.156 202 G C 0.348 175.236 174.900 -0.019 0.000 1.012 202 G CA 0.065 45.162 45.100 -0.006 0.000 0.692 202 G HN 1.381 nan 8.290 nan 0.000 0.492 203 A N 0.276 123.072 122.820 -0.040 0.000 2.483 203 A HA 0.511 4.831 4.320 -0.000 0.000 0.238 203 A C 1.108 178.679 177.584 -0.021 0.000 1.070 203 A CA 0.972 52.988 52.037 -0.035 0.000 0.770 203 A CB 0.296 19.267 19.000 -0.048 0.000 1.008 203 A HN 0.211 nan 8.150 nan 0.000 0.497 204 D N 0.134 120.525 120.400 -0.015 0.000 2.327 204 D HA 0.196 4.836 4.640 -0.000 0.000 0.205 204 D C 0.017 176.319 176.300 0.004 0.000 0.989 204 D CA 1.152 55.152 54.000 -0.000 0.000 0.873 204 D CB 0.270 41.060 40.800 -0.016 0.000 0.955 204 D HN 0.524 nan 8.370 nan 0.000 0.515 205 I N 0.611 121.177 120.570 -0.006 0.000 2.692 205 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 205 I C -1.042 175.070 176.117 -0.009 0.000 1.200 205 I CA -0.861 60.438 61.300 -0.002 0.000 1.036 205 I CB 3.251 41.254 38.000 0.005 0.000 1.258 205 I HN -0.411 nan 8.210 nan 0.000 0.421 206 V N 5.637 125.545 119.914 -0.010 0.000 2.540 206 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 206 V C -0.254 175.840 176.094 -0.001 0.000 1.035 206 V CA -0.541 61.746 62.300 -0.022 0.000 0.873 206 V CB 2.082 33.874 31.823 -0.053 0.000 0.992 206 V HN 0.703 nan 8.190 nan 0.000 0.428 207 M N 4.855 124.456 119.600 0.002 0.000 2.088 207 M HA 0.366 4.846 4.480 -0.000 0.000 0.346 207 M C -0.842 175.460 176.300 0.005 0.000 1.111 207 M CA -0.359 54.949 55.300 0.013 0.000 1.017 207 M CB 0.642 33.252 32.600 0.017 0.000 1.568 207 M HN 0.707 nan 8.290 nan 0.000 0.445 208 C N 4.236 123.545 119.300 0.014 0.000 2.311 208 C HA 0.213 4.673 4.460 -0.000 0.000 0.357 208 C C 0.192 175.193 174.990 0.018 0.000 1.086 208 C CA -0.653 58.380 59.018 0.025 0.000 1.486 208 C CB -1.770 26.005 27.740 0.058 0.000 1.974 208 C HN 0.670 nan 8.230 nan 0.000 0.508 209 D N 2.451 122.857 120.400 0.011 0.000 2.295 209 D HA 0.151 4.791 4.640 -0.000 0.000 0.248 209 D C 0.263 176.572 176.300 0.015 0.000 1.154 209 D CA 0.236 54.237 54.000 0.001 0.000 0.857 209 D CB 0.260 41.060 40.800 -0.001 0.000 1.117 209 D HN 0.517 nan 8.370 nan 0.000 0.468 210 N N 1.998 120.702 118.700 0.007 0.000 2.688 210 N HA -0.183 4.557 4.740 -0.000 0.000 0.258 210 N C -1.331 174.219 175.510 0.066 0.000 1.016 210 N CA 0.683 53.751 53.050 0.030 0.000 0.747 210 N CB -0.777 37.725 38.487 0.024 0.000 0.895 210 N HN 0.444 nan 8.380 nan 0.000 0.543 211 L N -0.407 120.880 121.223 0.107 0.000 2.381 211 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 211 L C 0.803 177.804 176.870 0.219 0.000 0.997 211 L CA -1.066 53.856 54.840 0.138 0.000 0.818 211 L CB 1.868 44.004 42.059 0.129 0.000 1.310 211 L HN 0.271 nan 8.230 nan 0.000 0.416 212 S N 0.831 116.619 115.700 0.147 0.000 2.580 212 S HA 0.095 4.565 4.470 -0.000 0.000 0.261 212 S C 1.150 175.781 174.600 0.051 0.000 1.366 212 S CA -0.689 57.573 58.200 0.104 0.000 0.996 212 S CB 0.917 64.142 63.200 0.041 0.000 0.902 212 S HN 0.345 nan 8.310 nan 0.000 0.566 213 V N 1.179 120.998 119.914 -0.159 0.000 2.427 213 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 213 V C 2.324 178.367 176.094 -0.085 0.000 1.051 213 V CA 1.826 63.953 62.300 -0.289 0.000 1.048 213 V CB -1.271 30.299 31.823 -0.421 0.000 0.666 213 V HN 0.819 nan 8.190 nan 0.000 0.456 214 L N 0.191 121.385 121.223 -0.048 0.000 1.970 214 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 214 L C 2.438 179.330 176.870 0.037 0.000 1.071 214 L CA 2.047 56.881 54.840 -0.009 0.000 0.751 214 L CB -0.909 41.143 42.059 -0.012 0.000 0.889 214 L HN 0.247 nan 8.230 nan 0.000 0.432 215 E N -0.319 119.916 120.200 0.058 0.000 2.035 215 E HA -0.254 4.096 4.350 -0.000 0.000 0.204 215 E C 2.047 178.740 176.600 0.154 0.000 1.025 215 E CA 2.393 58.859 56.400 0.110 0.000 0.835 215 E CB -0.675 29.092 29.700 0.112 0.000 0.764 215 E HN 0.631 nan 8.360 nan 0.000 0.457 216 T N 1.344 115.982 114.554 0.141 0.000 2.624 216 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 216 T C 1.945 176.728 174.700 0.138 0.000 1.041 216 T CA 1.999 64.191 62.100 0.152 0.000 1.159 216 T CB -0.280 68.706 68.868 0.197 0.000 0.863 216 T HN 0.170 nan 8.240 nan 0.000 0.434 217 K N 0.737 121.197 120.400 0.100 0.000 2.074 217 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 217 K C 2.372 179.055 176.600 0.139 0.000 1.048 217 K CA 1.660 58.001 56.287 0.089 0.000 0.926 217 K CB -0.072 32.454 32.500 0.042 0.000 0.713 217 K HN 0.503 nan 8.250 nan 0.000 0.444 218 E N 0.253 120.558 120.200 0.175 0.000 2.051 218 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 218 E C 2.104 178.993 176.600 0.481 0.000 0.991 218 E CA 1.422 57.984 56.400 0.269 0.000 0.799 218 E CB -0.162 29.656 29.700 0.197 0.000 0.748 218 E HN 0.372 nan 8.360 nan 0.000 0.449 219 I N 1.370 122.179 120.570 0.397 0.000 2.226 219 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 219 I C 2.647 178.876 176.117 0.186 0.000 1.100 219 I CA 0.926 62.335 61.300 0.182 0.000 1.374 219 I CB -0.399 37.626 38.000 0.041 0.000 1.057 219 I HN 0.062 nan 8.210 nan 0.000 0.413 220 A N 0.910 123.827 122.820 0.162 0.000 1.908 220 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 220 A C 2.557 180.223 177.584 0.136 0.000 1.181 220 A CA 2.068 54.179 52.037 0.124 0.000 0.627 220 A CB -0.871 18.187 19.000 0.098 0.000 0.818 220 A HN 0.442 nan 8.150 nan 0.000 0.445 221 A N -1.656 121.267 122.820 0.170 0.000 1.877 221 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 221 A C 2.156 179.858 177.584 0.196 0.000 1.186 221 A CA 1.651 53.779 52.037 0.152 0.000 0.620 221 A CB -0.895 18.199 19.000 0.157 0.000 0.822 221 A HN 0.706 nan 8.150 nan 0.000 0.443 222 Y N 0.461 120.884 120.300 0.204 0.000 2.165 222 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 222 Y C 2.582 178.635 175.900 0.256 0.000 1.155 222 Y CA 2.303 60.571 58.100 0.280 0.000 1.164 222 Y CB -0.170 38.469 38.460 0.299 0.000 0.978 222 Y HN 0.261 nan 8.280 nan 0.000 0.513 223 R N 0.782 121.438 120.500 0.260 0.000 2.081 223 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 223 R C 1.434 177.755 176.300 0.034 0.000 1.131 223 R CA 2.072 58.277 56.100 0.176 0.000 0.960 223 R CB -0.767 29.611 30.300 0.130 0.000 0.856 223 R HN 0.414 nan 8.270 nan 0.000 0.436 224 D N 0.366 120.764 120.400 -0.004 0.000 2.144 224 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 224 D C 1.740 177.934 176.300 -0.177 0.000 0.984 224 D CA 1.556 55.507 54.000 -0.082 0.000 0.834 224 D CB -0.226 40.544 40.800 -0.049 0.000 0.955 224 D HN 0.335 nan 8.370 nan 0.000 0.465 225 A N 0.454 123.131 122.820 -0.239 0.000 1.855 225 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 225 A C 0.383 177.534 177.584 -0.722 0.000 1.191 225 A CA 1.216 52.947 52.037 -0.509 0.000 0.613 225 A CB -0.492 18.118 19.000 -0.650 0.000 0.829 225 A HN 0.321 nan 8.150 nan 0.000 0.442 226 H N -4.976 113.865 119.070 -0.382 0.000 2.690 226 H HA 0.549 5.105 4.556 -0.000 0.000 0.368 226 H C -0.988 174.148 175.328 -0.319 0.000 1.150 226 H CA -0.974 54.768 56.048 -0.511 0.000 1.174 226 H CB 0.439 29.733 29.762 -0.780 0.000 1.684 226 H HN 0.303 nan 8.280 nan 0.000 0.538 227 Y N -1.084 119.211 120.300 -0.008 0.000 3.380 227 Y HA -0.175 4.375 4.550 -0.000 0.000 0.211 227 Y C -1.855 173.994 175.900 -0.085 0.000 1.394 227 Y CA 0.072 58.173 58.100 0.001 0.000 1.479 227 Y CB -1.730 36.755 38.460 0.041 0.000 1.483 227 Y HN 0.653 nan 8.280 nan 0.000 0.566 228 P HA -0.144 nan 4.420 nan 0.000 0.228 228 P C 0.884 177.912 177.300 -0.454 0.000 1.151 228 P CA 1.356 64.243 63.100 -0.354 0.000 0.770 228 P CB -0.135 31.232 31.700 -0.554 0.000 0.786 229 F N -0.864 119.118 119.950 0.054 0.000 2.727 229 F HA 0.099 4.626 4.527 -0.000 0.000 0.302 229 F C 1.236 177.060 175.800 0.040 0.000 1.097 229 F CA -0.341 57.681 58.000 0.036 0.000 1.330 229 F CB 0.122 39.136 39.000 0.024 0.000 1.084 229 F HN -0.359 nan 8.300 nan 0.000 0.578 230 V N 2.763 122.778 119.914 0.169 0.000 2.583 230 V HA 0.100 4.220 4.120 -0.000 0.000 0.287 230 V C 0.334 176.467 176.094 0.065 0.000 1.051 230 V CA -0.682 61.684 62.300 0.110 0.000 1.010 230 V CB 1.370 33.245 31.823 0.086 0.000 0.988 230 V HN 0.079 nan 8.190 nan 0.000 0.478 231 L N 5.579 126.828 121.223 0.044 0.000 2.334 231 L HA 0.517 4.857 4.340 -0.000 0.000 0.277 231 L C -0.422 176.459 176.870 0.018 0.000 1.075 231 L CA -0.333 54.523 54.840 0.027 0.000 0.804 231 L CB 1.240 43.306 42.059 0.011 0.000 1.174 231 L HN 0.432 nan 8.230 nan 0.000 0.438 232 L N 3.236 124.472 121.223 0.022 0.000 2.346 232 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 232 L C -0.349 176.538 176.870 0.029 0.000 1.006 232 L CA -0.361 54.494 54.840 0.026 0.000 0.817 232 L CB 1.968 44.050 42.059 0.037 0.000 1.272 232 L HN 0.587 nan 8.230 nan 0.000 0.421 233 E N 2.597 122.817 120.200 0.033 0.000 2.234 233 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 233 E C -1.490 175.129 176.600 0.032 0.000 0.877 233 E CA -0.766 55.657 56.400 0.038 0.000 0.758 233 E CB 2.180 31.917 29.700 0.062 0.000 1.170 233 E HN 0.658 nan 8.360 nan 0.000 0.415 234 A N 3.091 125.923 122.820 0.020 0.000 2.305 234 A HA 0.643 4.963 4.320 -0.000 0.000 0.322 234 A C -0.556 176.974 177.584 -0.089 0.000 1.187 234 A CA -0.393 51.631 52.037 -0.022 0.000 0.825 234 A CB 1.610 20.608 19.000 -0.004 0.000 1.164 234 A HN 0.445 nan 8.150 nan 0.000 0.498 235 S N 0.256 115.890 115.700 -0.110 0.000 2.607 235 S HA 0.908 5.378 4.470 -0.000 0.000 0.273 235 S C -0.150 174.376 174.600 -0.123 0.000 1.148 235 S CA 0.424 58.559 58.200 -0.109 0.000 0.833 235 S CB 1.691 64.860 63.200 -0.051 0.000 1.130 235 S HN 2.556 nan 8.310 nan 0.000 0.470 236 G N 2.056 110.796 108.800 -0.099 0.000 2.325 236 G HA2 0.016 3.976 3.960 -0.000 0.000 0.285 236 G HA3 0.016 3.976 3.960 -0.000 0.000 0.285 236 G C -1.416 173.452 174.900 -0.054 0.000 1.303 236 G CA -0.897 44.162 45.100 -0.068 0.000 0.970 236 G HN 0.593 nan 8.290 nan 0.000 0.490 237 N N 1.229 119.917 118.700 -0.019 0.000 3.210 237 N HA 0.131 4.871 4.740 -0.000 0.000 0.314 237 N C 0.439 175.961 175.510 0.021 0.000 1.291 237 N CA 0.267 53.326 53.050 0.016 0.000 1.202 237 N CB -0.211 38.299 38.487 0.038 0.000 1.475 237 N HN 0.367 nan 8.380 nan 0.000 0.554 238 I N 1.284 121.841 120.570 -0.022 0.000 2.517 238 I HA -0.067 4.103 4.170 -0.000 0.000 0.285 238 I C 1.089 177.292 176.117 0.144 0.000 1.106 238 I CA 0.113 61.416 61.300 0.004 0.000 1.402 238 I CB 0.348 38.286 38.000 -0.105 0.000 1.399 238 I HN 0.170 nan 8.210 nan 0.000 0.535 239 S N 5.969 121.764 115.700 0.158 0.000 2.722 239 S HA 0.453 4.923 4.470 -0.000 0.000 0.292 239 S C 0.947 175.597 174.600 0.083 0.000 1.135 239 S CA -0.948 57.353 58.200 0.169 0.000 1.003 239 S CB 1.702 64.957 63.200 0.091 0.000 1.067 239 S HN 0.594 nan 8.310 nan 0.000 0.546 240 L N 0.307 121.443 121.223 -0.144 0.000 2.127 240 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 240 L C 2.062 178.836 176.870 -0.160 0.000 1.089 240 L CA 1.516 56.113 54.840 -0.406 0.000 0.757 240 L CB -0.564 41.175 42.059 -0.534 0.000 0.899 240 L HN 0.726 nan 8.230 nan 0.000 0.434 241 E N -1.621 118.536 120.200 -0.073 0.000 2.482 241 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 241 E C 1.948 178.561 176.600 0.021 0.000 1.047 241 E CA 0.450 56.833 56.400 -0.028 0.000 0.869 241 E CB 0.212 29.904 29.700 -0.015 0.000 0.836 241 E HN 0.153 nan 8.360 nan 0.000 0.520 242 S N -0.720 115.020 115.700 0.067 0.000 2.524 242 S HA 0.103 4.573 4.470 -0.000 0.000 0.222 242 S C 1.640 176.383 174.600 0.238 0.000 1.040 242 S CA -0.155 58.139 58.200 0.158 0.000 0.915 242 S CB 0.019 63.350 63.200 0.218 0.000 0.831 242 S HN 0.286 nan 8.310 nan 0.000 0.492 243 I N 1.721 122.395 120.570 0.173 0.000 2.163 243 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 243 I C 2.342 178.552 176.117 0.154 0.000 1.085 243 I CA 1.822 63.236 61.300 0.189 0.000 1.347 243 I CB -1.007 37.083 38.000 0.150 0.000 1.044 243 I HN 0.274 nan 8.210 nan 0.000 0.408 244 N N 1.609 120.354 118.700 0.075 0.000 2.149 244 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 244 N C 1.847 177.378 175.510 0.034 0.000 1.019 244 N CA 1.832 54.906 53.050 0.039 0.000 0.857 244 N CB -0.165 38.323 38.487 0.002 0.000 0.997 244 N HN 0.461 nan 8.380 nan 0.000 0.426 245 A N -0.824 122.009 122.820 0.022 0.000 1.902 245 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 245 A C 1.929 179.449 177.584 -0.108 0.000 1.181 245 A CA 1.171 53.167 52.037 -0.068 0.000 0.623 245 A CB -1.048 17.873 19.000 -0.133 0.000 0.818 245 A HN 0.515 nan 8.150 nan 0.000 0.443 246 Y N -0.323 119.989 120.300 0.021 0.000 2.314 246 Y HA 0.009 4.559 4.550 -0.000 0.000 0.293 246 Y C 2.766 178.680 175.900 0.023 0.000 1.129 246 Y CA 0.765 58.881 58.100 0.027 0.000 1.201 246 Y CB -0.194 38.287 38.460 0.036 0.000 0.999 246 Y HN 0.332 nan 8.280 nan 0.000 0.541 247 A N 0.048 122.961 122.820 0.154 0.000 2.125 247 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 247 A C 1.857 179.472 177.584 0.052 0.000 1.156 247 A CA 1.355 53.446 52.037 0.089 0.000 0.671 247 A CB -0.402 18.632 19.000 0.056 0.000 0.794 247 A HN 0.412 nan 8.150 nan 0.000 0.459 248 K N 0.100 120.519 120.400 0.031 0.000 2.374 248 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 248 K C 1.702 178.307 176.600 0.009 0.000 1.023 248 K CA 0.691 56.983 56.287 0.009 0.000 1.103 248 K CB 0.235 32.727 32.500 -0.013 0.000 0.848 248 K HN 0.582 nan 8.250 nan 0.000 0.528 249 S N -0.364 115.351 115.700 0.025 0.000 2.461 249 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 249 S C 1.580 176.212 174.600 0.053 0.000 1.005 249 S CA 0.679 58.899 58.200 0.033 0.000 0.942 249 S CB 0.115 63.350 63.200 0.057 0.000 0.776 249 S HN 0.396 nan 8.310 nan 0.000 0.514 250 G N 0.655 109.488 108.800 0.055 0.000 2.211 250 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 250 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 250 G C 0.162 175.095 174.900 0.055 0.000 0.997 250 G CA -0.157 44.973 45.100 0.049 0.000 0.652 250 G HN 1.430 nan 8.290 nan 0.000 0.500 251 V N -0.853 119.104 119.914 0.072 0.000 3.096 251 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 251 V C 1.179 177.302 176.094 0.049 0.000 1.088 251 V CA 1.097 63.437 62.300 0.066 0.000 1.129 251 V CB 0.929 32.804 31.823 0.086 0.000 1.014 251 V HN 0.116 nan 8.190 nan 0.000 0.486 252 D N 1.932 122.353 120.400 0.036 0.000 2.213 252 D HA 0.416 5.056 4.640 -0.000 0.000 0.205 252 D C 0.686 176.999 176.300 0.021 0.000 0.961 252 D CA 1.661 55.676 54.000 0.024 0.000 0.853 252 D CB 0.148 40.957 40.800 0.014 0.000 0.967 252 D HN 1.056 nan 8.370 nan 0.000 0.496 253 A N -0.227 122.607 122.820 0.023 0.000 2.594 253 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 253 A C -1.593 176.007 177.584 0.027 0.000 1.105 253 A CA -0.651 51.397 52.037 0.018 0.000 0.694 253 A CB 1.323 20.320 19.000 -0.006 0.000 1.291 253 A HN 0.035 nan 8.150 nan 0.000 0.410 254 I N 1.422 122.004 120.570 0.021 0.000 2.533 254 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 254 I C -0.031 176.083 176.117 -0.005 0.000 1.056 254 I CA -0.501 60.800 61.300 0.003 0.000 1.057 254 I CB 2.446 40.455 38.000 0.015 0.000 1.240 254 I HN 0.700 nan 8.210 nan 0.000 0.423 255 S N 5.484 121.173 115.700 -0.017 0.000 2.482 255 S HA 0.769 5.239 4.470 -0.000 0.000 0.303 255 S C -0.719 173.836 174.600 -0.076 0.000 1.091 255 S CA -0.708 57.481 58.200 -0.018 0.000 1.057 255 S CB 2.123 65.351 63.200 0.047 0.000 1.031 255 S HN 0.561 nan 8.310 nan 0.000 0.485 256 V N 2.156 121.992 119.914 -0.130 0.000 2.488 256 V HA 0.733 4.853 4.120 -0.000 0.000 0.293 256 V C 0.761 176.723 176.094 -0.220 0.000 1.027 256 V CA 0.046 62.232 62.300 -0.191 0.000 0.862 256 V CB 0.964 32.598 31.823 -0.315 0.000 1.008 256 V HN 1.072 nan 8.190 nan 0.000 0.428 257 G N 4.234 112.973 108.800 -0.102 0.000 2.448 257 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 257 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 257 G C 1.422 176.108 174.900 -0.356 0.000 1.127 257 G CA 1.073 46.151 45.100 -0.037 0.000 0.766 257 G HN 1.487 nan 8.290 nan 0.000 0.552 258 A N 0.763 123.227 122.820 -0.593 0.000 2.076 258 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 258 A C 2.338 179.563 177.584 -0.599 0.000 1.160 258 A CA 1.120 52.605 52.037 -0.919 0.000 0.653 258 A CB -0.323 18.410 19.000 -0.444 0.000 0.801 258 A HN 0.400 nan 8.150 nan 0.000 0.455 259 L N -1.156 119.743 121.223 -0.540 0.000 2.081 259 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 259 L C 2.300 179.027 176.870 -0.238 0.000 1.080 259 L CA 1.548 56.139 54.840 -0.415 0.000 0.754 259 L CB -0.471 41.362 42.059 -0.376 0.000 0.893 259 L HN 0.446 nan 8.230 nan 0.000 0.433 260 I N -1.671 118.778 120.570 -0.203 0.000 2.899 260 I HA -0.147 4.023 4.170 -0.000 0.000 0.257 260 I C 2.403 178.520 176.117 0.001 0.000 1.115 260 I CA 0.342 61.599 61.300 -0.071 0.000 1.451 260 I CB -0.385 37.617 38.000 0.003 0.000 1.251 260 I HN 0.313 nan 8.210 nan 0.000 0.456 261 H N 0.481 119.561 119.070 0.016 0.000 2.556 261 H HA 0.065 4.621 4.556 -0.000 0.000 0.268 261 H C 0.811 176.166 175.328 0.045 0.000 0.996 261 H CA 0.425 56.497 56.048 0.040 0.000 1.157 261 H CB 0.245 30.020 29.762 0.022 0.000 1.355 261 H HN 0.333 nan 8.280 nan 0.000 0.597 262 Q N 0.709 120.432 119.800 -0.127 0.000 2.171 262 Q HA 0.396 4.736 4.340 -0.000 0.000 0.218 262 Q C 0.358 176.378 176.000 0.033 0.000 0.822 262 Q CA 0.044 55.841 55.803 -0.009 0.000 0.987 262 Q CB 1.410 30.106 28.738 -0.070 0.000 1.144 262 Q HN 0.486 nan 8.270 nan 0.000 0.494 263 A N 1.250 124.093 122.820 0.037 0.000 2.322 263 A HA 0.608 4.928 4.320 -0.000 0.000 0.269 263 A C 0.485 178.162 177.584 0.155 0.000 1.094 263 A CA 0.071 52.151 52.037 0.072 0.000 0.807 263 A CB 0.429 19.443 19.000 0.024 0.000 1.047 263 A HN 0.197 nan 8.150 nan 0.000 0.487 264 T N -1.693 112.968 114.554 0.179 0.000 2.864 264 T HA 0.686 5.036 4.350 -0.000 0.000 0.289 264 T C -0.411 174.520 174.700 0.384 0.000 1.082 264 T CA -0.672 61.587 62.100 0.264 0.000 1.009 264 T CB 0.442 69.412 68.868 0.170 0.000 1.234 264 T HN 0.247 nan 8.240 nan 0.000 0.526 265 F N 0.565 120.594 119.950 0.133 0.000 2.506 265 F HA 0.461 4.988 4.527 -0.000 0.000 0.351 265 F C 0.743 176.613 175.800 0.118 0.000 1.136 265 F CA -1.524 56.559 58.000 0.138 0.000 1.298 265 F CB 0.064 39.139 39.000 0.127 0.000 1.145 265 F HN 0.395 nan 8.300 nan 0.000 0.593 266 I N 2.157 122.868 120.570 0.236 0.000 2.498 266 I HA 0.116 4.286 4.170 -0.000 0.000 0.301 266 I C -0.335 175.908 176.117 0.210 0.000 0.984 266 I CA -0.856 60.569 61.300 0.208 0.000 1.204 266 I CB 1.486 39.619 38.000 0.223 0.000 1.362 266 I HN 0.364 nan 8.210 nan 0.000 0.471 267 D N 6.542 127.058 120.400 0.194 0.000 2.317 267 D HA 0.438 5.078 4.640 -0.000 0.000 0.252 267 D C -0.685 175.714 176.300 0.164 0.000 1.174 267 D CA 0.444 54.543 54.000 0.166 0.000 0.866 267 D CB 0.596 41.467 40.800 0.119 0.000 1.127 267 D HN 0.280 nan 8.370 nan 0.000 0.467 268 M N 2.464 122.163 119.600 0.166 0.000 2.716 268 M HA 0.423 4.903 4.480 -0.000 0.000 0.278 268 M C -0.828 175.639 176.300 0.279 0.000 1.281 268 M CA -0.930 54.483 55.300 0.188 0.000 0.814 268 M CB 2.880 35.544 32.600 0.108 0.000 1.719 268 M HN 0.479 nan 8.290 nan 0.000 0.457 269 H N -0.220 118.875 119.070 0.041 0.000 2.950 269 H HA 0.477 5.033 4.556 -0.000 0.000 0.307 269 H C -2.247 173.110 175.328 0.048 0.000 1.403 269 H CA -1.122 54.954 56.048 0.047 0.000 1.145 269 H CB 1.297 31.087 29.762 0.048 0.000 1.844 269 H HN 0.780 nan 8.280 nan 0.000 0.515 270 M N 2.096 121.668 119.600 -0.047 0.000 2.227 270 M HA 0.351 4.831 4.480 -0.000 0.000 0.335 270 M C -1.225 175.019 176.300 -0.093 0.000 1.053 270 M CA -0.728 54.517 55.300 -0.092 0.000 0.973 270 M CB 0.865 33.455 32.600 -0.016 0.000 1.623 270 M HN 0.351 nan 8.290 nan 0.000 0.434 271 K N 4.670 125.018 120.400 -0.087 0.000 2.265 271 K HA 0.264 4.584 4.320 -0.000 0.000 0.267 271 K C 0.115 176.782 176.600 0.113 0.000 0.994 271 K CA -0.360 55.939 56.287 0.020 0.000 0.860 271 K CB 1.664 34.174 32.500 0.016 0.000 1.099 271 K HN 0.753 nan 8.250 nan 0.000 0.448 272 M N 2.718 122.390 119.600 0.119 0.000 2.686 272 M HA 0.028 4.508 4.480 -0.000 0.000 0.246 272 M C 0.526 176.924 176.300 0.164 0.000 1.096 272 M CA 0.390 55.777 55.300 0.145 0.000 1.076 272 M CB -0.955 31.775 32.600 0.216 0.000 1.504 272 M HN 0.712 nan 8.290 nan 0.000 0.524 273 A N 0.000 122.944 122.820 0.207 0.000 2.254 273 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 273 A CA 0.000 52.181 52.037 0.240 0.000 0.836 273 A CB 0.000 19.188 19.000 0.314 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486