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 1efl_1_C DATA FIRST_RESID 21 DATA SEQUENCE IKEKGKPLXL NPRTNKGXAF TLQERQXLGL QGLLPPKIET QDIQALRFHR DATA SEQUENCE NLKKXTSPLE KYIYIXGIQE RNEKLFYRIL QDDIESLXPI VYTPTVGLAC DATA SEQUENCE SQYGHIFRRP KGLFISISDR GHVRSIVDNW PENHVKAVVV TDGERILGLG DATA SEQUENCE DLGVYGXGIP VGKLCLYTAC AGIRPDRCLP VCIDVGTDNI ALLKDPFYXG DATA SEQUENCE LYQKRDRTQQ YDDLIDEFXK AITDRYGRNT LIQFEDFGNH NAFRFLRKYR DATA SEQUENCE EKYCTFNDDI QGTAAVALAG LLAAQKVISK PISEHKILFL GAGEAALGIA DATA SEQUENCE NLIVXSXVEN GLSEQEAQKK IWXFDKYGLL VKGRKAKIDS YQEPFTHSAP DATA SEQUENCE ESIPDTFEDA VNILKPSTII GVAGAGRLFT PDVIRAXASI NERPVIFALS DATA SEQUENCE NPTAQAECTA EEAYTLTEGR CLFASGSPFG PVKLTDGRVF TPGQGNNVYI DATA SEQUENCE FPGVALAVIL CNTRHISDSV FLEAAKALTS QLTDEELAQG RLYPPLANIQ DATA SEQUENCE EVSINIAIKV TEYLYANKXA FRYPEPEDKA KYVKERTWRS EYDSLLPDVY DATA SEQUENCE EWP 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.137 176.117 0.033 0.000 1.063 21 I CA 0.000 61.328 61.300 0.047 0.000 1.566 21 I CB 0.000 38.035 38.000 0.057 0.000 1.214 22 K N 3.226 123.641 120.400 0.025 0.000 2.358 22 K HA 0.325 4.645 4.320 -0.001 0.000 0.197 22 K C 0.172 176.775 176.600 0.005 0.000 1.025 22 K CA 0.199 56.495 56.287 0.015 0.000 1.104 22 K CB 0.359 32.868 32.500 0.015 0.000 0.855 22 K HN 0.440 nan 8.250 nan 0.000 0.531 23 E N 1.083 121.286 120.200 0.005 0.000 2.232 23 E HA 0.264 4.613 4.350 -0.001 0.000 0.264 23 E C -0.587 176.003 176.600 -0.018 0.000 0.973 23 E CA -0.339 56.058 56.400 -0.006 0.000 0.849 23 E CB 1.839 31.537 29.700 -0.004 0.000 1.198 23 E HN 0.034 nan 8.360 nan 0.000 0.407 24 K N -0.295 120.086 120.400 -0.031 0.000 2.508 24 K HA 0.647 4.967 4.320 -0.001 0.000 0.260 24 K C 0.076 176.637 176.600 -0.064 0.000 0.949 24 K CA -0.088 56.167 56.287 -0.054 0.000 0.834 24 K CB 1.690 34.159 32.500 -0.052 0.000 1.365 24 K HN 0.585 nan 8.250 nan 0.000 0.437 25 G N 2.437 111.180 108.800 -0.096 0.000 2.615 25 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 25 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 25 G C 0.306 175.152 174.900 -0.089 0.000 1.339 25 G CA 0.265 45.310 45.100 -0.093 0.000 0.884 25 G HN 0.829 nan 8.290 nan 0.000 0.559 26 K N 1.028 121.389 120.400 -0.065 0.000 2.144 26 K HA -0.082 4.237 4.320 -0.001 0.000 0.209 26 K C 0.150 176.735 176.600 -0.026 0.000 1.047 26 K CA 2.864 59.125 56.287 -0.044 0.000 0.927 26 K CB -1.126 31.355 32.500 -0.031 0.000 0.716 26 K HN 0.335 nan 8.250 nan 0.000 0.454 27 P HA -0.152 nan 4.420 nan 0.000 0.217 27 P C 0.233 177.538 177.300 0.008 0.000 1.148 27 P CA 0.957 64.050 63.100 -0.011 0.000 0.828 27 P CB 0.046 31.736 31.700 -0.016 0.000 0.783 31 N N 3.618 122.327 118.700 0.016 0.000 2.401 31 N HA 0.167 4.907 4.740 -0.001 0.000 0.255 31 N C -1.688 173.834 175.510 0.020 0.000 1.110 31 N CA -1.730 51.324 53.050 0.006 0.000 0.949 31 N CB 1.398 39.892 38.487 0.010 0.000 1.110 31 N HN 0.029 nan 8.380 nan 0.000 0.490 32 P HA -0.072 nan 4.420 nan 0.000 0.223 32 P C 1.020 178.340 177.300 0.034 0.000 1.151 32 P CA 0.636 63.737 63.100 0.001 0.000 0.787 32 P CB 0.577 32.253 31.700 -0.039 0.000 0.788 33 R N 0.548 121.065 120.500 0.029 0.000 2.115 33 R HA -0.053 4.287 4.340 -0.001 0.000 0.230 33 R C 2.166 178.523 176.300 0.095 0.000 1.111 33 R CA 2.161 58.295 56.100 0.057 0.000 0.976 33 R CB -1.154 29.158 30.300 0.020 0.000 0.870 33 R HN 0.294 nan 8.270 nan 0.000 0.445 34 T N -3.734 110.870 114.554 0.082 0.000 2.990 34 T HA 0.144 4.493 4.350 -0.001 0.000 0.249 34 T C 0.564 175.311 174.700 0.079 0.000 1.039 34 T CA -0.370 61.793 62.100 0.106 0.000 1.036 34 T CB -0.235 68.708 68.868 0.126 0.000 0.994 34 T HN 0.005 nan 8.240 nan 0.000 0.489 35 N N 1.681 120.415 118.700 0.058 0.000 2.454 35 N HA 0.143 4.882 4.740 -0.001 0.000 0.260 35 N C 0.515 175.846 175.510 -0.297 0.000 1.218 35 N CA 0.328 53.361 53.050 -0.028 0.000 0.904 35 N CB 0.815 39.319 38.487 0.028 0.000 1.065 35 N HN 0.324 nan 8.380 nan 0.000 0.462 36 K N 1.752 121.636 120.400 -0.861 0.000 2.412 36 K HA 0.278 4.598 4.320 -0.001 0.000 0.202 36 K C 0.577 176.783 176.600 -0.656 0.000 1.102 36 K CA 0.211 55.861 56.287 -1.062 0.000 1.027 36 K CB 0.400 31.843 32.500 -1.761 0.000 0.931 36 K HN 0.805 nan 8.250 nan 0.000 0.557 40 F N 3.449 123.290 119.950 -0.181 0.000 2.538 40 F HA 0.262 4.788 4.527 -0.001 0.000 0.382 40 F C 1.786 177.537 175.800 -0.082 0.000 1.069 40 F CA 1.187 59.104 58.000 -0.138 0.000 1.138 40 F CB 0.720 39.658 39.000 -0.103 0.000 1.068 40 F HN 0.324 nan 8.300 nan 0.000 0.556 41 T N 1.992 116.619 114.554 0.122 0.000 2.855 41 T HA -0.076 4.273 4.350 -0.001 0.000 0.322 41 T C 1.145 175.882 174.700 0.061 0.000 1.088 41 T CA -0.734 61.408 62.100 0.069 0.000 1.104 41 T CB 0.798 69.696 68.868 0.051 0.000 0.996 41 T HN 0.622 nan 8.240 nan 0.000 0.549 42 L N 0.900 122.143 121.223 0.035 0.000 2.079 42 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 42 L C 2.954 179.825 176.870 0.003 0.000 1.081 42 L CA 1.730 56.580 54.840 0.016 0.000 0.752 42 L CB -0.775 41.291 42.059 0.011 0.000 0.896 42 L HN 0.834 nan 8.230 nan 0.000 0.433 43 Q N -0.452 119.354 119.800 0.009 0.000 2.079 43 Q HA -0.225 4.115 4.340 -0.001 0.000 0.200 43 Q C 2.063 178.057 176.000 -0.010 0.000 0.974 43 Q CA 2.085 57.889 55.803 0.000 0.000 0.840 43 Q CB -0.045 28.698 28.738 0.009 0.000 0.898 43 Q HN 0.695 nan 8.270 nan 0.000 0.430 44 E N 0.065 120.268 120.200 0.006 0.000 2.077 44 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 44 E C 2.122 178.665 176.600 -0.094 0.000 0.989 44 E CA 0.745 57.138 56.400 -0.012 0.000 0.800 44 E CB -0.111 29.634 29.700 0.075 0.000 0.746 44 E HN 0.234 nan 8.360 nan 0.000 0.452 45 R N 1.108 121.557 120.500 -0.086 0.000 2.080 45 R HA -0.118 4.222 4.340 -0.001 0.000 0.236 45 R C 1.383 177.617 176.300 -0.110 0.000 1.137 45 R CA 1.221 57.239 56.100 -0.135 0.000 0.943 45 R CB -0.212 30.045 30.300 -0.071 0.000 0.846 45 R HN 0.260 nan 8.270 nan 0.000 0.431 49 G N 1.133 109.862 108.800 -0.118 0.000 2.198 49 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 49 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 49 G C 0.504 175.324 174.900 -0.133 0.000 1.025 49 G CA 0.785 45.821 45.100 -0.106 0.000 0.769 49 G HN 0.355 nan 8.290 nan 0.000 0.507 50 L N -0.839 120.275 121.223 -0.182 0.000 2.554 50 L HA 0.228 4.568 4.340 -0.001 0.000 0.225 50 L C 1.514 178.307 176.870 -0.129 0.000 1.104 50 L CA -0.214 54.502 54.840 -0.206 0.000 0.866 50 L CB -0.037 41.786 42.059 -0.394 0.000 1.047 50 L HN 0.190 nan 8.230 nan 0.000 0.468 51 Q N 1.166 120.906 119.800 -0.101 0.000 2.263 51 Q HA 0.077 4.417 4.340 -0.001 0.000 0.289 51 Q C 1.158 177.129 176.000 -0.048 0.000 1.061 51 Q CA 1.396 57.162 55.803 -0.062 0.000 0.927 51 Q CB 0.839 29.546 28.738 -0.051 0.000 1.154 51 Q HN 0.472 nan 8.270 nan 0.000 0.378 52 G N 2.593 111.373 108.800 -0.033 0.000 2.279 52 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.223 52 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.223 52 G C 0.629 175.516 174.900 -0.022 0.000 1.015 52 G CA 0.187 45.272 45.100 -0.025 0.000 0.621 52 G HN 0.550 nan 8.290 nan 0.000 0.506 53 L N 0.404 121.608 121.223 -0.032 0.000 2.591 53 L HA 0.553 4.893 4.340 -0.001 0.000 0.228 53 L C 0.736 177.602 176.870 -0.007 0.000 1.133 53 L CA 0.324 55.149 54.840 -0.025 0.000 0.880 53 L CB 0.158 42.191 42.059 -0.042 0.000 1.033 53 L HN 0.215 nan 8.230 nan 0.000 0.450 54 L N -0.836 120.387 121.223 -0.001 0.000 2.409 54 L HA 0.485 4.825 4.340 -0.001 0.000 0.262 54 L C -2.291 174.590 176.870 0.018 0.000 0.992 54 L CA -1.815 53.039 54.840 0.023 0.000 0.817 54 L CB 2.359 44.447 42.059 0.048 0.000 1.350 54 L HN -0.219 nan 8.230 nan 0.000 0.411 55 P HA 0.112 nan 4.420 nan 0.000 0.267 55 P C -2.119 175.193 177.300 0.019 0.000 1.200 55 P CA -0.879 62.232 63.100 0.019 0.000 0.772 55 P CB 0.030 31.742 31.700 0.021 0.000 0.855 56 P HA -0.180 nan 4.420 nan 0.000 0.219 56 P C 0.276 177.586 177.300 0.016 0.000 1.144 56 P CA 1.413 64.520 63.100 0.012 0.000 0.806 56 P CB 0.060 31.765 31.700 0.009 0.000 0.771 57 K N 0.689 121.101 120.400 0.020 0.000 2.295 57 K HA 0.179 4.498 4.320 -0.001 0.000 0.270 57 K C -0.198 176.419 176.600 0.027 0.000 1.011 57 K CA 0.063 56.363 56.287 0.022 0.000 0.953 57 K CB 0.135 32.649 32.500 0.023 0.000 0.956 57 K HN -0.110 nan 8.250 nan 0.000 0.477 58 I N 4.673 125.260 120.570 0.027 0.000 2.460 58 I HA 0.169 4.338 4.170 -0.001 0.000 0.277 58 I C 0.092 176.226 176.117 0.028 0.000 1.057 58 I CA -0.538 60.779 61.300 0.029 0.000 1.179 58 I CB 0.924 38.941 38.000 0.029 0.000 1.329 58 I HN 0.742 nan 8.210 nan 0.000 0.478 59 E N 3.359 123.576 120.200 0.029 0.000 2.421 59 E HA 0.279 4.629 4.350 -0.001 0.000 0.253 59 E C 0.375 177.002 176.600 0.044 0.000 1.277 59 E CA -0.165 56.257 56.400 0.036 0.000 0.968 59 E CB 0.920 30.643 29.700 0.040 0.000 1.040 59 E HN 0.586 nan 8.360 nan 0.000 0.512 60 T N -2.783 111.806 114.554 0.059 0.000 2.932 60 T HA 0.118 4.468 4.350 -0.001 0.000 0.289 60 T C 0.786 175.552 174.700 0.110 0.000 1.039 60 T CA -0.806 61.342 62.100 0.079 0.000 1.024 60 T CB 1.873 70.774 68.868 0.055 0.000 1.090 60 T HN 0.482 nan 8.240 nan 0.000 0.496 61 Q N 0.331 120.222 119.800 0.152 0.000 2.181 61 Q HA -0.189 4.151 4.340 -0.001 0.000 0.205 61 Q C 1.161 177.180 176.000 0.031 0.000 0.980 61 Q CA 2.311 58.179 55.803 0.109 0.000 0.862 61 Q CB -0.289 28.387 28.738 -0.104 0.000 0.905 61 Q HN 0.861 nan 8.270 nan 0.000 0.429 62 D N 0.018 120.435 120.400 0.028 0.000 2.123 62 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 62 D C 1.640 177.972 176.300 0.053 0.000 0.992 62 D CA 1.359 55.377 54.000 0.031 0.000 0.833 62 D CB -0.003 40.813 40.800 0.026 0.000 0.954 62 D HN 0.293 nan 8.370 nan 0.000 0.455 63 I N 0.508 121.112 120.570 0.056 0.000 2.286 63 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 63 I C 2.305 178.464 176.117 0.071 0.000 1.104 63 I CA 0.993 62.330 61.300 0.061 0.000 1.397 63 I CB -0.203 37.830 38.000 0.054 0.000 1.072 63 I HN 0.028 nan 8.210 nan 0.000 0.417 64 Q N 0.638 120.479 119.800 0.069 0.000 2.077 64 Q HA -0.238 4.102 4.340 -0.001 0.000 0.206 64 Q C 2.409 178.446 176.000 0.063 0.000 0.989 64 Q CA 1.950 57.794 55.803 0.069 0.000 0.853 64 Q CB -0.363 28.421 28.738 0.077 0.000 0.907 64 Q HN 0.584 nan 8.270 nan 0.000 0.418 65 A N 0.594 123.436 122.820 0.037 0.000 2.015 65 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 65 A C 1.983 179.633 177.584 0.110 0.000 1.163 65 A CA 0.751 52.794 52.037 0.009 0.000 0.646 65 A CB -0.473 18.536 19.000 0.015 0.000 0.806 65 A HN 0.335 nan 8.150 nan 0.000 0.448 66 L N -1.120 120.192 121.223 0.147 0.000 2.044 66 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 66 L C 2.765 179.720 176.870 0.141 0.000 1.075 66 L CA 1.592 56.536 54.840 0.173 0.000 0.747 66 L CB -0.350 41.778 42.059 0.115 0.000 0.903 66 L HN 0.507 nan 8.230 nan 0.000 0.435 67 R N -0.422 120.149 120.500 0.117 0.000 2.115 67 R HA -0.303 4.036 4.340 -0.001 0.000 0.239 67 R C 2.373 178.755 176.300 0.137 0.000 1.133 67 R CA 2.513 58.681 56.100 0.112 0.000 0.935 67 R CB -0.705 29.663 30.300 0.113 0.000 0.853 67 R HN 0.289 nan 8.270 nan 0.000 0.433 68 F N 0.906 120.864 119.950 0.015 0.000 2.065 68 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 68 F C 2.002 177.834 175.800 0.054 0.000 1.112 68 F CA 2.449 60.455 58.000 0.009 0.000 1.212 68 F CB -0.610 38.256 39.000 -0.223 0.000 0.975 68 F HN 0.225 nan 8.300 nan 0.000 0.476 69 H N -0.749 118.322 119.070 0.001 0.000 2.421 69 H HA -0.064 4.492 4.556 -0.001 0.000 0.298 69 H C 2.442 177.703 175.328 -0.112 0.000 1.087 69 H CA 1.314 57.299 56.048 -0.106 0.000 1.330 69 H CB -0.122 29.680 29.762 0.067 0.000 1.388 69 H HN 0.199 nan 8.280 nan 0.000 0.526 70 R N 0.406 120.947 120.500 0.067 0.000 2.075 70 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 70 R C 1.647 177.924 176.300 -0.037 0.000 1.126 70 R CA 1.270 57.384 56.100 0.024 0.000 0.963 70 R CB 0.013 30.335 30.300 0.037 0.000 0.858 70 R HN 0.413 nan 8.270 nan 0.000 0.435 71 N N 0.904 119.565 118.700 -0.066 0.000 2.171 71 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 71 N C 1.686 177.066 175.510 -0.216 0.000 1.021 71 N CA 0.715 53.685 53.050 -0.133 0.000 0.854 71 N CB -0.310 38.114 38.487 -0.104 0.000 0.994 71 N HN 0.085 nan 8.380 nan 0.000 0.426 72 L N 1.175 122.254 121.223 -0.240 0.000 2.275 72 L HA -0.056 4.284 4.340 -0.001 0.000 0.215 72 L C 1.990 178.792 176.870 -0.114 0.000 1.119 72 L CA 1.470 56.184 54.840 -0.209 0.000 0.790 72 L CB -0.187 41.641 42.059 -0.384 0.000 0.919 72 L HN -0.057 nan 8.230 nan 0.000 0.443 73 K N -0.250 120.097 120.400 -0.089 0.000 2.097 73 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 73 K C 0.938 177.507 176.600 -0.052 0.000 1.050 73 K CA 0.843 57.102 56.287 -0.047 0.000 0.938 73 K CB 0.064 32.547 32.500 -0.028 0.000 0.718 73 K HN 0.105 nan 8.250 nan 0.000 0.442 77 S N 2.238 117.942 115.700 0.007 0.000 2.608 77 S HA 0.713 5.182 4.470 -0.001 0.000 0.291 77 S C -2.197 172.428 174.600 0.043 0.000 1.146 77 S CA -1.252 56.959 58.200 0.019 0.000 1.043 77 S CB 2.080 65.287 63.200 0.011 0.000 1.037 77 S HN 0.028 nan 8.310 nan 0.000 0.520 78 P HA -0.021 nan 4.420 nan 0.000 0.216 78 P C 1.647 179.018 177.300 0.118 0.000 1.153 78 P CA 0.191 63.342 63.100 0.085 0.000 0.844 78 P CB -0.020 31.718 31.700 0.063 0.000 0.787 79 L N 0.870 122.133 121.223 0.067 0.000 2.083 79 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 79 L C 2.139 179.088 176.870 0.132 0.000 1.083 79 L CA 1.950 56.827 54.840 0.061 0.000 0.752 79 L CB -1.633 40.422 42.059 -0.007 0.000 0.899 79 L HN 0.023 nan 8.230 nan 0.000 0.433 80 E N -0.690 119.566 120.200 0.093 0.000 2.150 80 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 80 E C 1.971 178.658 176.600 0.144 0.000 0.985 80 E CA 1.012 57.464 56.400 0.086 0.000 0.814 80 E CB 0.083 29.800 29.700 0.029 0.000 0.752 80 E HN 0.505 nan 8.360 nan 0.000 0.466 81 K N -0.472 120.030 120.400 0.170 0.000 2.116 81 K HA -0.117 4.202 4.320 -0.001 0.000 0.203 81 K C 1.970 178.752 176.600 0.305 0.000 1.052 81 K CA 1.167 57.592 56.287 0.230 0.000 0.952 81 K CB -0.299 32.312 32.500 0.184 0.000 0.729 81 K HN 0.195 nan 8.250 nan 0.000 0.446 82 Y N 1.418 121.804 120.300 0.144 0.000 2.145 82 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 82 Y C 1.760 177.733 175.900 0.122 0.000 1.145 82 Y CA 1.442 59.622 58.100 0.134 0.000 1.148 82 Y CB -0.048 38.473 38.460 0.102 0.000 0.981 82 Y HN -0.087 nan 8.280 nan 0.000 0.507 83 I N -0.669 120.125 120.570 0.372 0.000 2.335 83 I HA -0.324 3.845 4.170 -0.001 0.000 0.251 83 I C 2.057 178.267 176.117 0.155 0.000 1.129 83 I CA 1.533 62.965 61.300 0.219 0.000 1.402 83 I CB -0.515 37.588 38.000 0.173 0.000 1.069 83 I HN 0.331 nan 8.210 nan 0.000 0.424 84 Y N 1.992 122.331 120.300 0.064 0.000 2.206 84 Y HA -0.012 4.538 4.550 -0.001 0.000 0.292 84 Y C 1.487 177.469 175.900 0.136 0.000 1.123 84 Y CA 0.117 58.267 58.100 0.083 0.000 1.142 84 Y CB -0.342 38.174 38.460 0.094 0.000 1.006 84 Y HN 0.129 nan 8.280 nan 0.000 0.518 88 I N 1.499 121.901 120.570 -0.279 0.000 2.500 88 I HA -0.031 4.139 4.170 -0.001 0.000 0.252 88 I C 2.442 178.371 176.117 -0.314 0.000 1.142 88 I CA 1.285 62.446 61.300 -0.233 0.000 1.451 88 I CB -0.966 36.917 38.000 -0.194 0.000 1.093 88 I HN 0.305 nan 8.210 nan 0.000 0.430 89 Q N 1.147 120.532 119.800 -0.693 0.000 2.234 89 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 89 Q C 1.291 177.042 176.000 -0.416 0.000 0.980 89 Q CA 1.269 56.541 55.803 -0.885 0.000 0.869 89 Q CB 0.250 28.125 28.738 -1.439 0.000 0.912 89 Q HN 0.453 nan 8.270 nan 0.000 0.436 90 E N -0.661 119.347 120.200 -0.320 0.000 2.463 90 E HA 0.006 4.355 4.350 -0.001 0.000 0.193 90 E C 1.015 177.533 176.600 -0.136 0.000 1.041 90 E CA 0.083 56.362 56.400 -0.201 0.000 0.879 90 E CB 0.599 30.183 29.700 -0.194 0.000 0.997 90 E HN 0.301 nan 8.360 nan 0.000 0.478 91 R N 0.206 120.628 120.500 -0.129 0.000 2.342 91 R HA 0.110 4.449 4.340 -0.001 0.000 0.179 91 R C 0.114 176.390 176.300 -0.040 0.000 0.989 91 R CA 0.163 56.220 56.100 -0.072 0.000 1.125 91 R CB 0.566 30.827 30.300 -0.066 0.000 1.211 91 R HN -0.125 nan 8.270 nan 0.000 0.568 92 N N 1.108 119.786 118.700 -0.037 0.000 2.549 92 N HA 0.057 4.797 4.740 -0.001 0.000 0.281 92 N C -0.639 174.915 175.510 0.073 0.000 1.084 92 N CA -0.095 52.971 53.050 0.027 0.000 0.862 92 N CB 1.978 40.489 38.487 0.041 0.000 1.333 92 N HN 0.306 nan 8.380 nan 0.000 0.523 93 E N 2.392 122.666 120.200 0.123 0.000 2.051 93 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 93 E C 0.890 177.739 176.600 0.415 0.000 0.991 93 E CA 1.115 57.659 56.400 0.240 0.000 0.799 93 E CB 0.355 30.201 29.700 0.243 0.000 0.748 93 E HN 0.398 nan 8.360 nan 0.000 0.449 94 K N 0.524 121.142 120.400 0.365 0.000 2.026 94 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 94 K C 2.275 178.902 176.600 0.045 0.000 1.048 94 K CA 0.725 57.168 56.287 0.260 0.000 0.929 94 K CB -0.679 31.900 32.500 0.132 0.000 0.713 94 K HN 0.186 nan 8.250 nan 0.000 0.439 95 L N 0.821 122.060 121.223 0.026 0.000 2.083 95 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 95 L C 2.255 179.039 176.870 -0.144 0.000 1.083 95 L CA 1.406 56.194 54.840 -0.087 0.000 0.752 95 L CB -0.627 41.427 42.059 -0.008 0.000 0.899 95 L HN 0.100 nan 8.230 nan 0.000 0.433 96 F N -0.798 119.011 119.950 -0.235 0.000 2.095 96 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 96 F C 2.017 177.579 175.800 -0.395 0.000 1.104 96 F CA 1.787 59.542 58.000 -0.408 0.000 1.232 96 F CB -0.626 38.105 39.000 -0.448 0.000 0.987 96 F HN 0.143 nan 8.300 nan 0.000 0.475 97 Y N -0.194 119.976 120.300 -0.216 0.000 2.373 97 Y HA -0.113 4.437 4.550 -0.001 0.000 0.293 97 Y C 2.569 178.312 175.900 -0.262 0.000 1.129 97 Y CA 1.104 59.044 58.100 -0.266 0.000 1.226 97 Y CB -0.390 38.173 38.460 0.171 0.000 1.000 97 Y HN 0.027 nan 8.280 nan 0.000 0.549 98 R N 0.771 121.200 120.500 -0.118 0.000 2.070 98 R HA -0.165 4.175 4.340 -0.001 0.000 0.233 98 R C 1.851 178.036 176.300 -0.192 0.000 1.137 98 R CA 1.725 57.726 56.100 -0.164 0.000 0.945 98 R CB -0.995 29.175 30.300 -0.217 0.000 0.845 98 R HN 0.166 nan 8.270 nan 0.000 0.430 99 I N 0.534 120.905 120.570 -0.332 0.000 2.151 99 I HA -0.240 3.930 4.170 -0.001 0.000 0.243 99 I C 1.908 177.870 176.117 -0.258 0.000 1.080 99 I CA 1.225 62.285 61.300 -0.400 0.000 1.339 99 I CB -0.907 36.565 38.000 -0.880 0.000 1.039 99 I HN 0.249 nan 8.210 nan 0.000 0.409 100 L N -0.100 120.887 121.223 -0.393 0.000 2.056 100 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 100 L C 2.516 179.319 176.870 -0.112 0.000 1.078 100 L CA 1.516 56.194 54.840 -0.270 0.000 0.749 100 L CB -1.342 40.488 42.059 -0.381 0.000 0.901 100 L HN 0.386 nan 8.230 nan 0.000 0.433 101 Q N -0.601 119.143 119.800 -0.093 0.000 2.181 101 Q HA -0.242 4.097 4.340 -0.001 0.000 0.205 101 Q C 1.599 177.581 176.000 -0.030 0.000 0.980 101 Q CA 1.741 57.515 55.803 -0.050 0.000 0.862 101 Q CB 0.127 28.831 28.738 -0.056 0.000 0.905 101 Q HN 0.438 nan 8.270 nan 0.000 0.429 102 D N 0.601 120.999 120.400 -0.004 0.000 2.104 102 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 102 D C 0.292 176.600 176.300 0.013 0.000 0.994 102 D CA 1.349 55.372 54.000 0.039 0.000 0.830 102 D CB 0.078 40.991 40.800 0.188 0.000 0.959 102 D HN 0.180 nan 8.370 nan 0.000 0.452 103 D N -1.018 119.400 120.400 0.031 0.000 2.714 103 D HA 0.087 4.726 4.640 -0.001 0.000 0.264 103 D C 0.930 177.239 176.300 0.015 0.000 1.231 103 D CA -0.279 53.728 54.000 0.012 0.000 0.802 103 D CB -0.146 40.654 40.800 0.000 0.000 1.319 103 D HN -0.017 nan 8.370 nan 0.000 0.528 104 I N 1.134 121.698 120.570 -0.009 0.000 2.194 104 I HA -0.229 3.940 4.170 -0.001 0.000 0.246 104 I C 2.126 178.235 176.117 -0.014 0.000 1.093 104 I CA 1.430 62.716 61.300 -0.024 0.000 1.355 104 I CB 0.296 38.268 38.000 -0.046 0.000 1.046 104 I HN 0.358 nan 8.210 nan 0.000 0.413 105 E N -0.202 119.994 120.200 -0.006 0.000 2.153 105 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 105 E C 2.104 178.719 176.600 0.025 0.000 0.988 105 E CA 1.510 57.913 56.400 0.005 0.000 0.811 105 E CB -0.011 29.698 29.700 0.015 0.000 0.746 105 E HN 0.608 nan 8.360 nan 0.000 0.466 106 S N -0.615 115.105 115.700 0.033 0.000 2.486 106 S HA 0.126 4.596 4.470 -0.001 0.000 0.220 106 S C 1.044 175.687 174.600 0.072 0.000 1.011 106 S CA -0.383 57.847 58.200 0.049 0.000 0.921 106 S CB -0.014 63.212 63.200 0.043 0.000 0.785 106 S HN 0.100 nan 8.310 nan 0.000 0.517 110 I N -0.139 120.534 120.570 0.172 0.000 2.405 110 I HA -0.009 4.160 4.170 -0.001 0.000 0.236 110 I C 2.065 178.390 176.117 0.347 0.000 1.071 110 I CA 0.722 62.159 61.300 0.228 0.000 1.398 110 I CB -1.013 37.115 38.000 0.213 0.000 1.162 110 I HN -0.195 nan 8.210 nan 0.000 0.432 111 V N -0.028 120.061 119.914 0.291 0.000 2.828 111 V HA -0.236 3.883 4.120 -0.001 0.000 0.260 111 V C 1.030 177.378 176.094 0.423 0.000 1.101 111 V CA 1.518 63.996 62.300 0.297 0.000 1.123 111 V CB -0.376 31.557 31.823 0.183 0.000 0.704 111 V HN 0.396 nan 8.190 nan 0.000 0.493 112 Y N -0.715 119.699 120.300 0.191 0.000 3.159 112 Y HA 0.431 4.980 4.550 -0.001 0.000 0.299 112 Y C 0.672 176.634 175.900 0.103 0.000 1.666 112 Y CA -0.513 57.676 58.100 0.150 0.000 1.049 112 Y CB 1.071 39.596 38.460 0.108 0.000 1.413 112 Y HN -0.162 nan 8.280 nan 0.000 0.576 113 T N 4.228 118.560 114.554 -0.370 0.000 2.928 113 T HA 0.146 4.496 4.350 -0.001 0.000 0.305 113 T C -1.897 172.770 174.700 -0.056 0.000 1.035 113 T CA -1.018 60.923 62.100 -0.264 0.000 1.145 113 T CB 0.539 69.189 68.868 -0.363 0.000 0.963 113 T HN 0.464 nan 8.240 nan 0.000 0.545 114 P HA 0.090 nan 4.420 nan 0.000 0.234 114 P C 1.431 178.687 177.300 -0.074 0.000 1.175 114 P CA 0.439 63.483 63.100 -0.093 0.000 0.801 114 P CB 0.046 31.692 31.700 -0.089 0.000 0.891 115 T N 0.498 115.038 114.554 -0.024 0.000 2.737 115 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 115 T C 1.840 176.457 174.700 -0.140 0.000 1.040 115 T CA 1.305 63.383 62.100 -0.037 0.000 1.142 115 T CB -1.069 67.843 68.868 0.074 0.000 0.861 115 T HN -0.091 nan 8.240 nan 0.000 0.456 116 V N 1.428 121.307 119.914 -0.059 0.000 2.287 116 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 116 V C 2.618 178.623 176.094 -0.149 0.000 1.053 116 V CA 2.421 64.677 62.300 -0.074 0.000 1.027 116 V CB -1.203 30.641 31.823 0.035 0.000 0.646 116 V HN 0.586 nan 8.190 nan 0.000 0.447 117 G N -0.030 108.691 108.800 -0.133 0.000 2.491 117 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.218 117 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.218 117 G C 1.560 176.398 174.900 -0.103 0.000 1.180 117 G CA 1.387 46.420 45.100 -0.112 0.000 0.774 117 G HN 0.614 nan 8.290 nan 0.000 0.562 118 L N 0.904 122.057 121.223 -0.117 0.000 2.201 118 L HA 0.263 4.602 4.340 -0.001 0.000 0.212 118 L C 2.860 179.646 176.870 -0.140 0.000 1.105 118 L CA 2.103 56.881 54.840 -0.104 0.000 0.775 118 L CB -0.389 41.614 42.059 -0.093 0.000 0.913 118 L HN 0.208 nan 8.230 nan 0.000 0.440 119 A N -0.901 121.762 122.820 -0.262 0.000 1.897 119 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 119 A C 2.337 179.904 177.584 -0.027 0.000 1.181 119 A CA 1.527 53.379 52.037 -0.308 0.000 0.620 119 A CB -1.419 17.053 19.000 -0.880 0.000 0.821 119 A HN 0.628 nan 8.150 nan 0.000 0.443 120 C N -0.219 119.051 119.300 -0.050 0.000 2.429 120 C HA -0.084 4.376 4.460 -0.001 0.000 0.277 120 C C 3.129 178.120 174.990 0.002 0.000 1.262 120 C CA 1.338 60.318 59.018 -0.064 0.000 1.733 120 C CB -1.300 26.369 27.740 -0.117 0.000 2.010 120 C HN 0.619 nan 8.230 nan 0.000 0.483 121 S N 0.656 116.366 115.700 0.016 0.000 2.440 121 S HA -0.194 4.276 4.470 -0.001 0.000 0.240 121 S C 1.270 175.946 174.600 0.126 0.000 1.014 121 S CA 1.485 59.737 58.200 0.086 0.000 0.980 121 S CB -0.446 62.779 63.200 0.042 0.000 0.775 121 S HN 0.923 nan 8.310 nan 0.000 0.499 122 Q N -1.867 117.938 119.800 0.008 0.000 2.038 122 Q HA 0.268 4.608 4.340 -0.001 0.000 0.240 122 Q C 0.262 176.133 176.000 -0.214 0.000 0.831 122 Q CA -0.405 55.417 55.803 0.033 0.000 1.068 122 Q CB -0.524 28.310 28.738 0.160 0.000 1.241 122 Q HN 0.257 nan 8.270 nan 0.000 0.435 123 Y N 2.400 122.318 120.300 -0.637 0.000 2.132 123 Y HA -0.229 4.321 4.550 -0.001 0.000 0.280 123 Y C 2.272 177.893 175.900 -0.465 0.000 1.193 123 Y CA 2.623 60.432 58.100 -0.484 0.000 1.157 123 Y CB -0.301 37.900 38.460 -0.432 0.000 0.966 123 Y HN 0.458 nan 8.280 nan 0.000 0.511 124 G N -2.688 105.614 108.800 -0.829 0.000 2.471 124 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.219 124 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.219 124 G C 1.116 175.846 174.900 -0.284 0.000 1.125 124 G CA 0.995 45.932 45.100 -0.271 0.000 0.775 124 G HN 0.540 nan 8.290 nan 0.000 0.548 125 H N -0.201 118.779 119.070 -0.149 0.000 2.465 125 H HA 0.190 4.745 4.556 -0.001 0.000 0.289 125 H C 2.262 177.480 175.328 -0.184 0.000 1.022 125 H CA 0.910 56.810 56.048 -0.247 0.000 1.340 125 H CB 0.161 29.809 29.762 -0.189 0.000 1.437 125 H HN 0.467 nan 8.280 nan 0.000 0.539 126 I N -2.016 118.538 120.570 -0.026 0.000 3.861 126 I HA 0.150 4.319 4.170 -0.001 0.000 0.329 126 I C -0.282 175.795 176.117 -0.067 0.000 1.321 126 I CA -0.301 60.975 61.300 -0.041 0.000 1.126 126 I CB -0.270 37.714 38.000 -0.028 0.000 1.018 126 I HN -0.077 nan 8.210 nan 0.000 0.407 127 F N 3.444 123.263 119.950 -0.218 0.000 2.538 127 F HA 0.265 4.792 4.527 -0.001 0.000 0.371 127 F C 1.037 176.755 175.800 -0.137 0.000 1.087 127 F CA 0.214 58.080 58.000 -0.223 0.000 1.250 127 F CB 0.473 39.358 39.000 -0.193 0.000 1.110 127 F HN 0.047 nan 8.300 nan 0.000 0.570 128 R N 4.076 124.090 120.500 -0.810 0.000 2.502 128 R HA 0.296 4.635 4.340 -0.001 0.000 0.174 128 R C -0.091 175.700 176.300 -0.848 0.000 1.201 128 R CA -0.044 55.714 56.100 -0.571 0.000 1.151 128 R CB -0.060 30.040 30.300 -0.333 0.000 1.202 128 R HN 0.494 nan 8.270 nan 0.000 0.509 129 R N 1.882 121.868 120.500 -0.858 0.000 2.670 129 R HA 0.435 4.774 4.340 -0.001 0.000 0.289 129 R C -2.459 173.491 176.300 -0.584 0.000 0.965 129 R CA -1.818 53.921 56.100 -0.602 0.000 0.899 129 R CB 2.266 32.388 30.300 -0.297 0.000 1.173 129 R HN 0.053 nan 8.270 nan 0.000 0.456 130 P HA 0.220 nan 4.420 nan 0.000 0.278 130 P C -1.383 176.071 177.300 0.258 0.000 1.238 130 P CA -0.431 62.882 63.100 0.355 0.000 0.794 130 P CB 1.126 33.131 31.700 0.508 0.000 0.955 131 K N 0.930 121.549 120.400 0.366 0.000 2.427 131 K HA 0.677 4.997 4.320 -0.001 0.000 0.252 131 K C -0.078 176.644 176.600 0.204 0.000 0.931 131 K CA -0.295 56.131 56.287 0.231 0.000 0.793 131 K CB 1.904 34.493 32.500 0.149 0.000 1.211 131 K HN 0.864 nan 8.250 nan 0.000 0.426 132 G N 1.240 110.164 108.800 0.207 0.000 2.757 132 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.638 132 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.638 132 G C -1.577 173.320 174.900 -0.006 0.000 1.344 132 G CA -1.005 44.084 45.100 -0.018 0.000 0.855 132 G HN 0.423 nan 8.290 nan 0.000 0.537 133 L N -0.039 120.975 121.223 -0.349 0.000 2.307 133 L HA 0.749 5.088 4.340 -0.001 0.000 0.284 133 L C -0.669 175.971 176.870 -0.383 0.000 1.023 133 L CA -0.630 54.096 54.840 -0.190 0.000 0.810 133 L CB 1.069 42.926 42.059 -0.335 0.000 1.231 133 L HN 0.483 nan 8.230 nan 0.000 0.423 134 F N 5.357 125.289 119.950 -0.029 0.000 2.411 134 F HA 0.471 4.998 4.527 -0.001 0.000 0.352 134 F C 0.308 176.053 175.800 -0.092 0.000 1.123 134 F CA -0.421 57.533 58.000 -0.077 0.000 1.044 134 F CB 1.422 40.394 39.000 -0.048 0.000 1.135 134 F HN 0.209 nan 8.300 nan 0.000 0.461 135 I N 3.286 123.850 120.570 -0.011 0.000 2.420 135 I HA 0.243 4.413 4.170 -0.001 0.000 0.282 135 I C -0.304 175.790 176.117 -0.038 0.000 1.019 135 I CA -0.443 60.827 61.300 -0.050 0.000 1.130 135 I CB 1.438 39.332 38.000 -0.176 0.000 1.262 135 I HN 0.594 nan 8.210 nan 0.000 0.454 136 S N 5.299 121.000 115.700 0.002 0.000 2.617 136 S HA 0.353 4.823 4.470 -0.001 0.000 0.283 136 S C 0.926 175.536 174.600 0.017 0.000 1.189 136 S CA -0.672 57.530 58.200 0.003 0.000 1.036 136 S CB 1.754 64.952 63.200 -0.003 0.000 1.014 136 S HN 0.640 nan 8.310 nan 0.000 0.522 137 I N 2.764 123.355 120.570 0.035 0.000 2.623 137 I HA -0.119 4.050 4.170 -0.001 0.000 0.261 137 I C 1.923 178.073 176.117 0.055 0.000 1.204 137 I CA 1.277 62.611 61.300 0.058 0.000 1.444 137 I CB -0.261 37.793 38.000 0.091 0.000 1.094 137 I HN 0.758 nan 8.210 nan 0.000 0.451 138 S N -0.084 115.639 115.700 0.038 0.000 2.522 138 S HA -0.026 4.443 4.470 -0.001 0.000 0.227 138 S C 1.139 175.758 174.600 0.032 0.000 0.986 138 S CA 0.681 58.900 58.200 0.031 0.000 0.929 138 S CB -0.231 62.976 63.200 0.011 0.000 0.769 138 S HN 0.534 nan 8.310 nan 0.000 0.529 139 D N 1.743 122.170 120.400 0.045 0.000 2.368 139 D HA 0.032 4.671 4.640 -0.001 0.000 0.218 139 D C 0.408 176.797 176.300 0.149 0.000 1.112 139 D CA -0.080 53.962 54.000 0.070 0.000 0.834 139 D CB 0.206 41.038 40.800 0.053 0.000 0.953 139 D HN 0.530 nan 8.370 nan 0.000 0.505 140 R N 0.069 120.645 120.500 0.126 0.000 2.537 140 R HA 0.206 4.545 4.340 -0.001 0.000 0.281 140 R C 0.996 177.399 176.300 0.171 0.000 0.988 140 R CA 0.887 57.058 56.100 0.118 0.000 1.077 140 R CB 0.023 30.378 30.300 0.091 0.000 0.932 140 R HN 0.009 nan 8.270 nan 0.000 0.409 141 G N 1.891 110.723 108.800 0.053 0.000 2.217 141 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 141 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 141 G C 0.448 175.119 174.900 -0.382 0.000 0.990 141 G CA 0.328 45.350 45.100 -0.130 0.000 0.627 141 G HN 0.848 nan 8.290 nan 0.000 0.522 142 H N -0.722 118.359 119.070 0.019 0.000 3.078 142 H HA 0.318 4.873 4.556 -0.001 0.000 0.263 142 H C 2.111 177.451 175.328 0.020 0.000 1.177 142 H CA 0.401 56.459 56.048 0.018 0.000 1.128 142 H CB 0.573 30.346 29.762 0.018 0.000 1.623 142 H HN 0.242 nan 8.280 nan 0.000 0.592 143 V N 1.329 121.304 119.914 0.102 0.000 2.439 143 V HA -0.307 3.813 4.120 -0.001 0.000 0.253 143 V C 2.674 178.808 176.094 0.067 0.000 1.074 143 V CA 2.035 64.383 62.300 0.080 0.000 1.076 143 V CB -0.398 31.467 31.823 0.071 0.000 0.664 143 V HN 0.213 nan 8.190 nan 0.000 0.461 144 R N 1.159 121.683 120.500 0.039 0.000 2.148 144 R HA -0.081 4.259 4.340 -0.001 0.000 0.223 144 R C 2.473 178.790 176.300 0.029 0.000 1.088 144 R CA 1.588 57.697 56.100 0.014 0.000 0.985 144 R CB -0.710 29.581 30.300 -0.015 0.000 0.880 144 R HN 0.699 nan 8.270 nan 0.000 0.451 145 S N -0.619 115.117 115.700 0.060 0.000 2.406 145 S HA -0.058 4.411 4.470 -0.001 0.000 0.228 145 S C 2.070 176.715 174.600 0.076 0.000 1.020 145 S CA 0.996 59.236 58.200 0.067 0.000 0.965 145 S CB -0.393 62.864 63.200 0.096 0.000 0.798 145 S HN 0.321 nan 8.310 nan 0.000 0.488 146 I N 1.233 121.855 120.570 0.087 0.000 2.202 146 I HA -0.115 4.054 4.170 -0.001 0.000 0.242 146 I C 2.496 178.687 176.117 0.122 0.000 1.091 146 I CA 0.974 62.335 61.300 0.102 0.000 1.368 146 I CB -0.377 37.678 38.000 0.092 0.000 1.058 146 I HN 0.206 nan 8.210 nan 0.000 0.410 147 V N 0.803 120.772 119.914 0.092 0.000 2.332 147 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 147 V C 1.766 177.921 176.094 0.102 0.000 1.055 147 V CA 1.988 64.339 62.300 0.085 0.000 1.038 147 V CB -0.652 31.175 31.823 0.007 0.000 0.651 147 V HN 0.412 nan 8.190 nan 0.000 0.450 148 D N -0.098 120.335 120.400 0.055 0.000 2.378 148 D HA -0.089 4.550 4.640 -0.001 0.000 0.222 148 D C 1.764 178.126 176.300 0.104 0.000 0.980 148 D CA 0.559 54.588 54.000 0.049 0.000 0.907 148 D CB -0.318 40.493 40.800 0.019 0.000 0.899 148 D HN 0.374 nan 8.370 nan 0.000 0.527 149 N N -0.432 118.355 118.700 0.146 0.000 2.446 149 N HA -0.068 4.672 4.740 -0.001 0.000 0.179 149 N C 0.187 175.818 175.510 0.201 0.000 1.054 149 N CA -0.051 53.086 53.050 0.146 0.000 0.905 149 N CB 0.057 38.629 38.487 0.141 0.000 0.973 149 N HN 0.337 nan 8.380 nan 0.000 0.448 150 W N 2.830 124.173 121.300 0.072 0.000 2.264 150 W HA 0.030 4.689 4.660 -0.001 0.000 0.331 150 W C -1.589 174.987 176.519 0.095 0.000 1.364 150 W CA -1.186 56.216 57.345 0.095 0.000 1.253 150 W CB 0.954 30.508 29.460 0.156 0.000 1.215 150 W HN 0.103 nan 8.180 nan 0.000 0.561 151 P HA -0.142 nan 4.420 nan 0.000 0.217 151 P C -0.073 177.116 177.300 -0.185 0.000 1.151 151 P CA 1.523 64.431 63.100 -0.321 0.000 0.828 151 P CB 0.147 31.592 31.700 -0.426 0.000 0.788 152 E N 0.498 120.541 120.200 -0.262 0.000 2.316 152 E HA 0.070 4.419 4.350 -0.001 0.000 0.275 152 E C 0.619 177.407 176.600 0.312 0.000 1.029 152 E CA -0.007 56.429 56.400 0.061 0.000 0.871 152 E CB 0.219 30.004 29.700 0.142 0.000 1.022 152 E HN 0.158 nan 8.360 nan 0.000 0.418 153 N N 0.949 119.800 118.700 0.251 0.000 2.392 153 N HA -0.078 4.662 4.740 -0.001 0.000 0.177 153 N C 0.193 175.944 175.510 0.401 0.000 1.066 153 N CA 0.445 53.707 53.050 0.354 0.000 0.895 153 N CB 0.255 38.861 38.487 0.198 0.000 0.988 153 N HN 0.495 nan 8.380 nan 0.000 0.457 154 H N 0.621 119.742 119.070 0.086 0.000 2.386 154 H HA 0.310 4.866 4.556 -0.001 0.000 0.232 154 H C -0.694 174.492 175.328 -0.237 0.000 1.416 154 H CA -0.374 55.666 56.048 -0.014 0.000 1.285 154 H CB 0.278 30.060 29.762 0.032 0.000 1.625 154 H HN -0.254 nan 8.280 nan 0.000 0.521 155 V N 2.557 122.124 119.914 -0.578 0.000 2.740 155 V HA -0.034 4.086 4.120 -0.001 0.000 0.303 155 V C 0.900 176.805 176.094 -0.315 0.000 1.054 155 V CA 0.651 62.572 62.300 -0.631 0.000 1.106 155 V CB 1.457 32.559 31.823 -1.202 0.000 0.957 155 V HN 0.719 nan 8.190 nan 0.000 0.486 156 K N 2.290 122.574 120.400 -0.192 0.000 2.502 156 K HA 0.442 4.761 4.320 -0.001 0.000 0.211 156 K C 0.043 176.627 176.600 -0.027 0.000 1.259 156 K CA 0.369 56.614 56.287 -0.071 0.000 0.983 156 K CB 1.625 34.080 32.500 -0.076 0.000 1.054 156 K HN 0.687 nan 8.250 nan 0.000 0.572 157 A N 1.344 124.119 122.820 -0.075 0.000 2.427 157 A HA 0.614 4.933 4.320 -0.001 0.000 0.298 157 A C -1.124 176.360 177.584 -0.168 0.000 1.036 157 A CA -0.503 51.511 52.037 -0.038 0.000 0.701 157 A CB 1.750 20.795 19.000 0.075 0.000 1.250 157 A HN -0.087 nan 8.150 nan 0.000 0.412 158 V N 2.412 122.235 119.914 -0.152 0.000 2.588 158 V HA 0.565 4.684 4.120 -0.001 0.000 0.304 158 V C -0.655 175.299 176.094 -0.234 0.000 1.042 158 V CA -0.539 61.632 62.300 -0.215 0.000 0.877 158 V CB 1.929 33.659 31.823 -0.155 0.000 0.996 158 V HN 0.722 nan 8.190 nan 0.000 0.425 159 V N 5.303 125.038 119.914 -0.298 0.000 2.409 159 V HA 0.590 4.709 4.120 -0.001 0.000 0.291 159 V C -0.393 175.530 176.094 -0.286 0.000 1.020 159 V CA -0.563 61.560 62.300 -0.295 0.000 0.848 159 V CB 1.908 33.536 31.823 -0.326 0.000 0.990 159 V HN 0.621 nan 8.190 nan 0.000 0.430 160 V N 4.778 124.514 119.914 -0.297 0.000 2.680 160 V HA 0.886 5.005 4.120 -0.001 0.000 0.309 160 V C -0.363 175.682 176.094 -0.083 0.000 1.052 160 V CA 0.173 62.299 62.300 -0.290 0.000 0.908 160 V CB 2.481 34.069 31.823 -0.392 0.000 1.001 160 V HN 0.978 nan 8.190 nan 0.000 0.431 161 T N 2.637 117.094 114.554 -0.162 0.000 2.883 161 T HA 0.459 4.809 4.350 -0.001 0.000 0.301 161 T C -0.609 173.768 174.700 -0.538 0.000 1.158 161 T CA 0.155 62.092 62.100 -0.272 0.000 1.007 161 T CB 1.806 70.539 68.868 -0.226 0.000 1.186 161 T HN 0.945 nan 8.240 nan 0.000 0.499 162 D N 0.418 120.299 120.400 -0.865 0.000 2.513 162 D HA 0.209 4.849 4.640 -0.001 0.000 0.222 162 D C 1.306 177.411 176.300 -0.325 0.000 1.210 162 D CA 0.553 54.234 54.000 -0.530 0.000 0.825 162 D CB -0.317 40.182 40.800 -0.501 0.000 1.037 162 D HN 1.100 nan 8.370 nan 0.000 0.506 163 G N 1.405 110.019 108.800 -0.309 0.000 2.233 163 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.270 163 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.270 163 G C 0.757 175.577 174.900 -0.134 0.000 1.011 163 G CA 0.699 45.694 45.100 -0.175 0.000 0.762 163 G HN 0.464 nan 8.290 nan 0.000 0.511 164 E N -0.711 119.392 120.200 -0.161 0.000 2.216 164 E HA 0.019 4.368 4.350 -0.001 0.000 0.192 164 E C 1.687 178.251 176.600 -0.060 0.000 0.988 164 E CA 0.211 56.552 56.400 -0.098 0.000 0.834 164 E CB 0.091 29.739 29.700 -0.086 0.000 0.772 164 E HN 0.390 nan 8.360 nan 0.000 0.479 165 R N 1.312 121.781 120.500 -0.052 0.000 2.782 165 R HA 0.171 4.511 4.340 -0.001 0.000 0.293 165 R C -0.812 175.468 176.300 -0.034 0.000 1.333 165 R CA -0.336 55.748 56.100 -0.027 0.000 1.479 165 R CB 0.157 30.458 30.300 0.001 0.000 1.306 165 R HN 0.009 nan 8.270 nan 0.000 0.654 166 I N 4.142 124.683 120.570 -0.048 0.000 2.576 166 I HA -0.041 4.129 4.170 -0.001 0.000 0.288 166 I C 1.493 177.580 176.117 -0.049 0.000 1.126 166 I CA 0.737 62.004 61.300 -0.055 0.000 1.362 166 I CB -0.841 37.123 38.000 -0.060 0.000 1.419 166 I HN 0.551 nan 8.210 nan 0.000 0.533 167 L N 4.970 126.164 121.223 -0.049 0.000 6.780 167 L HA -0.311 4.028 4.340 -0.001 0.000 0.053 167 L C 1.527 178.374 176.870 -0.037 0.000 1.778 167 L CA 1.376 56.186 54.840 -0.050 0.000 1.657 167 L CB -1.383 40.631 42.059 -0.074 0.000 2.738 167 L HN 0.670 nan 8.230 nan 0.000 1.065 168 G N -1.064 107.712 108.800 -0.040 0.000 3.284 168 G HA2 0.355 4.314 3.960 -0.001 0.000 0.236 168 G HA3 0.355 4.314 3.960 -0.001 0.000 0.236 168 G C 0.735 175.617 174.900 -0.030 0.000 1.158 168 G CA -0.082 44.998 45.100 -0.033 0.000 0.774 168 G HN 0.208 nan 8.290 nan 0.000 0.545 169 L N 0.363 121.567 121.223 -0.032 0.000 2.492 169 L HA 0.319 4.659 4.340 -0.001 0.000 0.223 169 L C 1.766 178.622 176.870 -0.023 0.000 1.132 169 L CA 0.745 55.569 54.840 -0.025 0.000 0.850 169 L CB -1.089 40.955 42.059 -0.025 0.000 0.966 169 L HN 0.387 nan 8.230 nan 0.000 0.454 170 G N -0.440 108.344 108.800 -0.027 0.000 2.632 170 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.224 170 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.224 170 G C -0.305 174.573 174.900 -0.036 0.000 1.341 170 G CA -0.202 44.880 45.100 -0.029 0.000 0.880 170 G HN 0.166 nan 8.290 nan 0.000 0.566 171 D N 0.836 121.209 120.400 -0.045 0.000 2.368 171 D HA 0.241 4.881 4.640 -0.001 0.000 0.268 171 D C 1.461 177.724 176.300 -0.061 0.000 1.298 171 D CA 0.173 54.136 54.000 -0.060 0.000 0.938 171 D CB 0.083 40.840 40.800 -0.073 0.000 1.101 171 D HN 0.403 nan 8.370 nan 0.000 0.509 172 L N 3.262 124.461 121.223 -0.041 0.000 2.808 172 L HA 0.242 4.582 4.340 -0.001 0.000 0.246 172 L C 1.679 178.565 176.870 0.026 0.000 1.153 172 L CA -0.035 54.806 54.840 0.002 0.000 0.956 172 L CB -0.140 41.956 42.059 0.061 0.000 1.270 172 L HN 0.632 nan 8.230 nan 0.000 0.528 173 G N 0.982 109.776 108.800 -0.011 0.000 2.596 173 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.295 173 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.295 173 G C 0.741 175.707 174.900 0.111 0.000 1.240 173 G CA 0.245 45.388 45.100 0.072 0.000 0.985 173 G HN -0.079 nan 8.290 nan 0.000 0.555 174 V N 0.810 120.825 119.914 0.168 0.000 3.141 174 V HA -0.028 4.091 4.120 -0.001 0.000 0.265 174 V C 2.161 178.378 176.094 0.205 0.000 1.126 174 V CA 2.239 64.583 62.300 0.074 0.000 1.141 174 V CB -0.727 31.010 31.823 -0.143 0.000 0.743 174 V HN 0.533 nan 8.190 nan 0.000 0.492 175 Y N 0.380 120.731 120.300 0.086 0.000 2.571 175 Y HA 0.049 4.599 4.550 -0.001 0.000 0.294 175 Y C 1.848 177.589 175.900 -0.264 0.000 1.141 175 Y CA -0.157 57.956 58.100 0.022 0.000 1.308 175 Y CB 0.113 38.655 38.460 0.137 0.000 1.002 175 Y HN 0.442 nan 8.280 nan 0.000 0.551 179 I N 2.000 122.502 120.570 -0.113 0.000 2.110 179 I HA 0.003 4.172 4.170 -0.001 0.000 0.236 179 I C -0.250 175.849 176.117 -0.031 0.000 1.068 179 I CA 1.248 62.517 61.300 -0.051 0.000 1.333 179 I CB -1.805 36.143 38.000 -0.087 0.000 1.054 179 I HN -0.005 nan 8.210 nan 0.000 0.402 180 P HA -0.080 nan 4.420 nan 0.000 0.219 180 P C 2.200 179.448 177.300 -0.087 0.000 1.146 180 P CA 0.947 63.969 63.100 -0.131 0.000 0.808 180 P CB 0.009 31.590 31.700 -0.199 0.000 0.779 181 V N -0.248 119.648 119.914 -0.030 0.000 2.427 181 V HA -0.139 3.981 4.120 -0.001 0.000 0.248 181 V C 2.476 178.624 176.094 0.091 0.000 1.051 181 V CA 2.513 64.830 62.300 0.029 0.000 1.048 181 V CB -1.633 30.253 31.823 0.104 0.000 0.666 181 V HN 0.190 nan 8.190 nan 0.000 0.456 182 G N -0.999 107.892 108.800 0.153 0.000 2.494 182 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.216 182 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.216 182 G C 1.616 176.690 174.900 0.291 0.000 1.140 182 G CA 0.067 45.322 45.100 0.259 0.000 0.801 182 G HN 0.340 nan 8.290 nan 0.000 0.536 183 K N 0.274 120.802 120.400 0.213 0.000 2.097 183 K HA 0.140 4.460 4.320 -0.001 0.000 0.205 183 K C 2.279 179.044 176.600 0.276 0.000 1.050 183 K CA 0.400 56.813 56.287 0.210 0.000 0.938 183 K CB -0.272 32.162 32.500 -0.110 0.000 0.718 183 K HN 0.315 nan 8.250 nan 0.000 0.442 184 L N 0.138 121.384 121.223 0.039 0.000 2.395 184 L HA -0.102 4.237 4.340 -0.001 0.000 0.218 184 L C 2.410 179.404 176.870 0.207 0.000 1.130 184 L CA 0.266 55.061 54.840 -0.074 0.000 0.826 184 L CB -0.293 41.626 42.059 -0.234 0.000 0.941 184 L HN 0.185 nan 8.230 nan 0.000 0.451 185 C N 0.059 119.523 119.300 0.272 0.000 2.466 185 C HA -0.094 4.365 4.460 -0.001 0.000 0.278 185 C C 2.445 177.674 174.990 0.398 0.000 1.288 185 C CA 0.399 59.659 59.018 0.402 0.000 1.722 185 C CB -0.550 27.394 27.740 0.339 0.000 2.017 185 C HN 0.422 nan 8.230 nan 0.000 0.488 186 L N -0.920 120.498 121.223 0.324 0.000 2.610 186 L HA -0.033 4.307 4.340 -0.001 0.000 0.232 186 L C 1.910 178.946 176.870 0.277 0.000 1.149 186 L CA 0.577 55.545 54.840 0.213 0.000 0.872 186 L CB -0.556 41.539 42.059 0.061 0.000 0.992 186 L HN 0.353 nan 8.230 nan 0.000 0.447 187 Y N 0.155 120.572 120.300 0.195 0.000 2.231 187 Y HA -0.125 4.425 4.550 -0.001 0.000 0.294 187 Y C 2.728 178.653 175.900 0.041 0.000 1.120 187 Y CA 1.433 59.627 58.100 0.155 0.000 1.141 187 Y CB -0.232 38.311 38.460 0.138 0.000 1.022 187 Y HN 0.047 nan 8.280 nan 0.000 0.523 188 T N -0.561 114.093 114.554 0.167 0.000 2.894 188 T HA -0.034 4.316 4.350 -0.001 0.000 0.258 188 T C 2.136 176.833 174.700 -0.004 0.000 1.043 188 T CA 1.062 63.119 62.100 -0.070 0.000 1.141 188 T CB -0.485 68.034 68.868 -0.583 0.000 0.873 188 T HN 0.328 nan 8.240 nan 0.000 0.449 189 A N 0.236 123.133 122.820 0.127 0.000 1.969 189 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 189 A C 2.485 180.087 177.584 0.029 0.000 1.169 189 A CA 1.342 53.461 52.037 0.136 0.000 0.635 189 A CB -0.948 18.149 19.000 0.162 0.000 0.810 189 A HN 0.630 nan 8.150 nan 0.000 0.445 190 C N -2.460 116.834 119.300 -0.009 0.000 2.513 190 C HA 0.511 4.971 4.460 -0.001 0.000 0.292 190 C C 2.698 177.652 174.990 -0.060 0.000 1.359 190 C CA 0.448 59.423 59.018 -0.071 0.000 1.778 190 C CB -0.346 27.297 27.740 -0.162 0.000 2.180 190 C HN 0.664 nan 8.230 nan 0.000 0.509 191 A N -0.398 122.392 122.820 -0.050 0.000 2.431 191 A HA 0.512 4.831 4.320 -0.001 0.000 0.239 191 A C 1.447 179.029 177.584 -0.005 0.000 1.230 191 A CA 0.941 52.951 52.037 -0.046 0.000 0.928 191 A CB -0.543 18.403 19.000 -0.090 0.000 1.006 191 A HN 1.172 nan 8.150 nan 0.000 0.520 192 G N 0.536 109.353 108.800 0.029 0.000 2.246 192 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.273 192 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.273 192 G C -0.042 174.922 174.900 0.106 0.000 1.055 192 G CA 0.291 45.446 45.100 0.091 0.000 0.851 192 G HN 0.429 nan 8.290 nan 0.000 0.500 193 I N 0.678 121.277 120.570 0.048 0.000 2.416 193 I HA 0.208 4.377 4.170 -0.001 0.000 0.288 193 I C 1.366 177.407 176.117 -0.127 0.000 1.051 193 I CA -0.595 60.718 61.300 0.022 0.000 1.375 193 I CB 0.651 38.721 38.000 0.117 0.000 1.407 193 I HN 0.181 nan 8.210 nan 0.000 0.516 194 R N 6.862 127.256 120.500 -0.177 0.000 2.523 194 R HA -0.013 4.327 4.340 -0.001 0.000 0.281 194 R C -1.515 174.456 176.300 -0.548 0.000 0.969 194 R CA -0.917 54.877 56.100 -0.510 0.000 1.093 194 R CB 0.007 30.127 30.300 -0.300 0.000 0.917 194 R HN 0.420 nan 8.270 nan 0.000 0.408 195 P HA -0.139 nan 4.420 nan 0.000 0.221 195 P C 0.366 177.512 177.300 -0.258 0.000 1.150 195 P CA 1.158 63.948 63.100 -0.516 0.000 0.800 195 P CB 0.117 31.456 31.700 -0.601 0.000 0.787 196 D N -1.733 118.514 120.400 -0.254 0.000 2.328 196 D HA -0.025 4.614 4.640 -0.001 0.000 0.226 196 D C 1.105 177.363 176.300 -0.070 0.000 1.066 196 D CA 0.261 54.201 54.000 -0.100 0.000 0.861 196 D CB -0.303 40.450 40.800 -0.078 0.000 0.912 196 D HN -0.002 nan 8.370 nan 0.000 0.521 197 R N -0.238 120.180 120.500 -0.135 0.000 2.432 197 R HA 0.269 4.609 4.340 -0.001 0.000 0.260 197 R C -0.275 175.938 176.300 -0.144 0.000 0.935 197 R CA -0.397 55.615 56.100 -0.145 0.000 1.080 197 R CB -0.608 29.589 30.300 -0.172 0.000 1.155 197 R HN 0.144 nan 8.270 nan 0.000 0.531 198 C N 0.985 120.212 119.300 -0.121 0.000 2.493 198 C HA 0.717 5.177 4.460 -0.001 0.000 0.326 198 C C -0.458 174.439 174.990 -0.156 0.000 1.200 198 C CA -1.078 57.842 59.018 -0.164 0.000 1.739 198 C CB 1.484 29.117 27.740 -0.179 0.000 2.300 198 C HN 0.347 nan 8.230 nan 0.000 0.500 199 L N 5.210 126.261 121.223 -0.288 0.000 2.541 199 L HA 0.620 4.960 4.340 -0.001 0.000 0.266 199 L C -2.826 173.788 176.870 -0.426 0.000 0.966 199 L CA -1.360 53.212 54.840 -0.446 0.000 0.871 199 L CB 1.966 43.596 42.059 -0.714 0.000 1.232 199 L HN 0.422 nan 8.230 nan 0.000 0.408 200 P HA 0.457 nan 4.420 nan 0.000 0.290 200 P C -1.312 175.731 177.300 -0.428 0.000 1.276 200 P CA -0.324 62.571 63.100 -0.342 0.000 0.808 200 P CB 2.019 33.575 31.700 -0.240 0.000 0.966 201 V N 2.868 122.534 119.914 -0.412 0.000 2.823 201 V HA 0.438 4.558 4.120 -0.001 0.000 0.312 201 V C -0.320 175.488 176.094 -0.477 0.000 1.072 201 V CA -0.527 61.481 62.300 -0.487 0.000 0.937 201 V CB 2.594 34.104 31.823 -0.523 0.000 1.013 201 V HN 0.698 nan 8.190 nan 0.000 0.430 202 C N 5.596 124.592 119.300 -0.507 0.000 2.369 202 C HA 0.641 5.100 4.460 -0.001 0.000 0.322 202 C C -0.618 174.187 174.990 -0.309 0.000 1.258 202 C CA -0.502 58.285 59.018 -0.385 0.000 1.487 202 C CB 0.126 27.657 27.740 -0.349 0.000 2.165 202 C HN 0.690 nan 8.230 nan 0.000 0.483 203 I N 5.199 125.595 120.570 -0.291 0.000 2.307 203 I HA 0.246 4.415 4.170 -0.001 0.000 0.287 203 I C 0.005 176.061 176.117 -0.103 0.000 1.054 203 I CA 0.162 61.328 61.300 -0.224 0.000 1.218 203 I CB 0.807 38.661 38.000 -0.242 0.000 1.398 203 I HN 0.674 nan 8.210 nan 0.000 0.475 204 D N 6.498 126.870 120.400 -0.046 0.000 2.380 204 D HA 0.251 4.891 4.640 -0.001 0.000 0.230 204 D C 0.722 177.039 176.300 0.029 0.000 1.154 204 D CA -0.291 53.706 54.000 -0.005 0.000 0.859 204 D CB 1.163 41.958 40.800 -0.008 0.000 1.045 204 D HN 0.361 nan 8.370 nan 0.000 0.495 205 V N 1.693 121.646 119.914 0.065 0.000 3.176 205 V HA 0.703 4.823 4.120 -0.001 0.000 0.332 205 V C 0.796 176.927 176.094 0.062 0.000 1.414 205 V CA 0.368 62.732 62.300 0.106 0.000 1.133 205 V CB -0.391 31.582 31.823 0.249 0.000 1.088 205 V HN 0.724 nan 8.190 nan 0.000 0.473 206 G N -0.215 108.609 108.800 0.040 0.000 2.434 206 G HA2 0.266 4.226 3.960 -0.001 0.000 0.671 206 G HA3 0.266 4.226 3.960 -0.001 0.000 0.671 206 G C -0.503 174.394 174.900 -0.006 0.000 1.280 206 G CA -0.024 45.090 45.100 0.024 0.000 0.975 206 G HN 1.153 nan 8.290 nan 0.000 0.510 207 T N -1.492 113.028 114.554 -0.057 0.000 2.894 207 T HA 0.603 4.952 4.350 -0.001 0.000 0.309 207 T C -0.513 174.115 174.700 -0.121 0.000 1.208 207 T CA 0.267 62.297 62.100 -0.117 0.000 1.016 207 T CB 1.858 70.576 68.868 -0.250 0.000 1.192 207 T HN 0.405 nan 8.240 nan 0.000 0.491 208 D N 1.524 121.856 120.400 -0.112 0.000 2.369 208 D HA 0.178 4.817 4.640 -0.001 0.000 0.211 208 D C 0.336 176.574 176.300 -0.103 0.000 1.077 208 D CA 0.038 53.983 54.000 -0.091 0.000 0.842 208 D CB 0.180 40.938 40.800 -0.071 0.000 0.947 208 D HN 0.368 nan 8.370 nan 0.000 0.509 209 N N 1.659 120.270 118.700 -0.148 0.000 2.434 209 N HA -0.022 4.718 4.740 -0.001 0.000 0.273 209 N C 1.045 176.457 175.510 -0.163 0.000 1.210 209 N CA -0.123 52.834 53.050 -0.155 0.000 0.992 209 N CB 0.220 38.586 38.487 -0.202 0.000 1.355 209 N HN -0.083 nan 8.380 nan 0.000 0.495 210 I N 3.216 123.725 120.570 -0.101 0.000 2.145 210 I HA -0.336 3.834 4.170 -0.001 0.000 0.244 210 I C 2.243 178.313 176.117 -0.079 0.000 1.075 210 I CA 1.321 62.575 61.300 -0.077 0.000 1.332 210 I CB -0.958 37.015 38.000 -0.046 0.000 1.033 210 I HN 0.610 nan 8.210 nan 0.000 0.410 211 A N 0.029 122.807 122.820 -0.070 0.000 1.892 211 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 211 A C 2.362 179.899 177.584 -0.079 0.000 1.188 211 A CA 1.948 53.958 52.037 -0.044 0.000 0.631 211 A CB -1.063 17.927 19.000 -0.016 0.000 0.822 211 A HN 0.459 nan 8.150 nan 0.000 0.447 212 L N -1.122 119.974 121.223 -0.211 0.000 2.141 212 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 212 L C 2.300 178.932 176.870 -0.397 0.000 1.094 212 L CA 0.316 54.898 54.840 -0.429 0.000 0.763 212 L CB -0.469 41.055 42.059 -0.891 0.000 0.908 212 L HN 0.269 nan 8.230 nan 0.000 0.437 213 L N 0.157 121.223 121.223 -0.261 0.000 2.141 213 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 213 L C 2.063 179.019 176.870 0.143 0.000 1.094 213 L CA 1.695 56.520 54.840 -0.026 0.000 0.763 213 L CB -0.644 41.391 42.059 -0.039 0.000 0.908 213 L HN 0.266 nan 8.230 nan 0.000 0.437 214 K N -0.695 119.729 120.400 0.040 0.000 2.410 214 K HA 0.102 4.421 4.320 -0.001 0.000 0.200 214 K C -0.160 176.475 176.600 0.058 0.000 1.023 214 K CA -0.105 56.199 56.287 0.029 0.000 1.149 214 K CB 0.210 32.711 32.500 0.002 0.000 0.859 214 K HN 0.143 nan 8.250 nan 0.000 0.514 215 D N 1.431 121.907 120.400 0.128 0.000 2.280 215 D HA 0.141 4.781 4.640 -0.001 0.000 0.236 215 D C -1.936 174.468 176.300 0.174 0.000 1.082 215 D CA -2.424 51.666 54.000 0.150 0.000 0.834 215 D CB 1.768 42.678 40.800 0.183 0.000 1.100 215 D HN -0.223 nan 8.370 nan 0.000 0.486 216 P HA -0.014 nan 4.420 nan 0.000 0.225 216 P C 0.289 177.399 177.300 -0.316 0.000 1.148 216 P CA 0.704 63.661 63.100 -0.238 0.000 0.779 216 P CB 0.074 31.476 31.700 -0.498 0.000 0.780 217 F N -3.538 116.495 119.950 0.138 0.000 2.721 217 F HA 0.198 4.724 4.527 -0.001 0.000 0.301 217 F C 1.407 177.278 175.800 0.117 0.000 1.096 217 F CA -1.082 56.952 58.000 0.055 0.000 1.308 217 F CB -1.001 37.913 39.000 -0.143 0.000 1.086 217 F HN -0.123 nan 8.300 nan 0.000 0.587 221 L N 0.556 121.668 121.223 -0.186 0.000 2.416 221 L HA 0.411 4.751 4.340 -0.001 0.000 0.272 221 L C -0.542 176.329 176.870 0.002 0.000 1.161 221 L CA -0.070 54.741 54.840 -0.048 0.000 0.845 221 L CB 0.374 42.438 42.059 0.009 0.000 1.119 221 L HN 0.446 nan 8.230 nan 0.000 0.464 222 Y N 4.129 124.478 120.300 0.082 0.000 2.691 222 Y HA 0.392 4.942 4.550 -0.001 0.000 0.338 222 Y C 0.178 176.088 175.900 0.016 0.000 1.148 222 Y CA -0.215 57.921 58.100 0.060 0.000 1.430 222 Y CB -0.049 38.428 38.460 0.028 0.000 1.303 222 Y HN 0.582 nan 8.280 nan 0.000 0.499 223 Q N 0.462 120.325 119.800 0.105 0.000 2.545 223 Q HA 0.373 4.713 4.340 -0.001 0.000 0.273 223 Q C -1.578 174.431 176.000 0.015 0.000 0.975 223 Q CA -1.368 54.470 55.803 0.059 0.000 0.876 223 Q CB 1.257 30.029 28.738 0.058 0.000 1.472 223 Q HN 0.260 nan 8.270 nan 0.000 0.389 224 K N 0.984 121.385 120.400 0.001 0.000 2.336 224 K HA 0.146 4.465 4.320 -0.001 0.000 0.262 224 K C -0.280 176.309 176.600 -0.019 0.000 0.992 224 K CA -0.199 56.075 56.287 -0.021 0.000 0.927 224 K CB 0.638 33.126 32.500 -0.020 0.000 0.956 224 K HN 0.578 nan 8.250 nan 0.000 0.495 225 R N 1.813 122.290 120.500 -0.039 0.000 2.538 225 R HA -0.078 4.262 4.340 -0.001 0.000 0.282 225 R C -0.538 175.739 176.300 -0.039 0.000 1.009 225 R CA 0.243 56.316 56.100 -0.046 0.000 1.063 225 R CB 0.291 30.541 30.300 -0.083 0.000 0.945 225 R HN 0.564 nan 8.270 nan 0.000 0.414 226 D N 3.650 124.044 120.400 -0.010 0.000 2.336 226 D HA 0.042 4.681 4.640 -0.001 0.000 0.249 226 D C -0.330 175.944 176.300 -0.043 0.000 1.213 226 D CA 0.023 54.035 54.000 0.020 0.000 0.870 226 D CB 0.649 41.507 40.800 0.097 0.000 1.076 226 D HN 0.496 nan 8.370 nan 0.000 0.483 227 R N 2.159 122.630 120.500 -0.048 0.000 2.767 227 R HA 0.171 4.511 4.340 -0.001 0.000 0.377 227 R C 0.494 176.803 176.300 0.015 0.000 1.151 227 R CA -0.481 55.564 56.100 -0.092 0.000 1.046 227 R CB 0.745 30.976 30.300 -0.114 0.000 1.404 227 R HN 0.381 nan 8.270 nan 0.000 0.580 228 T N -3.376 111.229 114.554 0.086 0.000 2.922 228 T HA 0.063 4.412 4.350 -0.001 0.000 0.281 228 T C 1.137 175.946 174.700 0.181 0.000 1.005 228 T CA -0.715 61.450 62.100 0.109 0.000 0.982 228 T CB 1.684 70.604 68.868 0.088 0.000 1.158 228 T HN 0.023 nan 8.240 nan 0.000 0.566 229 Q N -0.104 119.788 119.800 0.153 0.000 2.368 229 Q HA -0.125 4.214 4.340 -0.001 0.000 0.210 229 Q C 2.128 178.237 176.000 0.181 0.000 0.982 229 Q CA 1.624 57.529 55.803 0.170 0.000 0.884 229 Q CB -0.549 28.262 28.738 0.122 0.000 0.933 229 Q HN 0.684 nan 8.270 nan 0.000 0.460 230 Q N -1.226 118.676 119.800 0.170 0.000 2.170 230 Q HA -0.200 4.139 4.340 -0.001 0.000 0.203 230 Q C 1.598 177.721 176.000 0.205 0.000 0.976 230 Q CA 1.526 57.423 55.803 0.157 0.000 0.858 230 Q CB -0.273 28.546 28.738 0.134 0.000 0.907 230 Q HN 0.616 nan 8.270 nan 0.000 0.433 231 Y N 2.168 122.545 120.300 0.128 0.000 2.153 231 Y HA -0.186 4.364 4.550 -0.001 0.000 0.289 231 Y C 1.462 177.488 175.900 0.212 0.000 1.127 231 Y CA 1.892 60.091 58.100 0.165 0.000 1.131 231 Y CB -0.151 38.423 38.460 0.190 0.000 0.995 231 Y HN 0.052 nan 8.280 nan 0.000 0.505 232 D N 0.306 120.906 120.400 0.333 0.000 2.182 232 D HA -0.187 4.452 4.640 -0.001 0.000 0.201 232 D C 1.557 177.922 176.300 0.109 0.000 0.986 232 D CA 1.759 55.910 54.000 0.251 0.000 0.847 232 D CB -0.298 40.705 40.800 0.337 0.000 0.942 232 D HN 0.471 nan 8.370 nan 0.000 0.467 233 D N -0.425 120.039 120.400 0.106 0.000 2.234 233 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 233 D C 2.019 178.339 176.300 0.034 0.000 0.962 233 D CA 0.146 54.192 54.000 0.076 0.000 0.855 233 D CB -0.075 40.774 40.800 0.081 0.000 0.951 233 D HN 0.160 nan 8.370 nan 0.000 0.500 234 L N 0.949 122.170 121.223 -0.002 0.000 2.044 234 L HA -0.096 4.244 4.340 -0.001 0.000 0.205 234 L C 2.039 178.870 176.870 -0.067 0.000 1.075 234 L CA 1.025 55.846 54.840 -0.031 0.000 0.747 234 L CB -0.303 41.728 42.059 -0.047 0.000 0.903 234 L HN -0.101 nan 8.230 nan 0.000 0.435 235 I N -0.321 120.140 120.570 -0.181 0.000 2.127 235 I HA -0.326 3.844 4.170 -0.001 0.000 0.241 235 I C 2.244 178.302 176.117 -0.099 0.000 1.075 235 I CA 1.708 62.886 61.300 -0.203 0.000 1.334 235 I CB -1.438 36.255 38.000 -0.512 0.000 1.040 235 I HN 0.330 nan 8.210 nan 0.000 0.405 236 D N 0.561 120.948 120.400 -0.023 0.000 2.106 236 D HA -0.247 4.393 4.640 -0.001 0.000 0.191 236 D C 2.261 178.560 176.300 -0.003 0.000 0.997 236 D CA 1.516 55.552 54.000 0.060 0.000 0.834 236 D CB -0.020 40.862 40.800 0.136 0.000 0.956 236 D HN 0.332 nan 8.370 nan 0.000 0.448 237 E N -0.972 119.237 120.200 0.014 0.000 2.160 237 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 237 E C 0.705 177.302 176.600 -0.003 0.000 0.991 237 E CA 0.129 56.534 56.400 0.009 0.000 0.810 237 E CB -0.017 29.697 29.700 0.023 0.000 0.742 237 E HN 0.205 nan 8.360 nan 0.000 0.466 241 A N 1.610 124.328 122.820 -0.169 0.000 1.902 241 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 241 A C 2.072 179.537 177.584 -0.198 0.000 1.181 241 A CA 1.801 53.757 52.037 -0.136 0.000 0.623 241 A CB -0.441 18.520 19.000 -0.064 0.000 0.818 241 A HN 0.237 nan 8.150 nan 0.000 0.443 242 I N 0.430 120.812 120.570 -0.313 0.000 2.142 242 I HA -0.209 3.961 4.170 -0.001 0.000 0.240 242 I C 2.838 178.840 176.117 -0.192 0.000 1.078 242 I CA 2.372 63.494 61.300 -0.296 0.000 1.343 242 I CB -0.423 37.238 38.000 -0.565 0.000 1.046 242 I HN 0.533 nan 8.210 nan 0.000 0.405 243 T N -2.882 111.550 114.554 -0.202 0.000 2.915 243 T HA -0.131 4.219 4.350 -0.001 0.000 0.269 243 T C 1.636 176.309 174.700 -0.045 0.000 1.071 243 T CA 1.295 63.355 62.100 -0.065 0.000 1.132 243 T CB -0.477 68.403 68.868 0.019 0.000 0.878 243 T HN 0.227 nan 8.240 nan 0.000 0.479 244 D N 1.361 121.708 120.400 -0.087 0.000 2.183 244 D HA -0.004 4.635 4.640 -0.001 0.000 0.203 244 D C 2.218 178.446 176.300 -0.120 0.000 0.969 244 D CA 0.859 54.811 54.000 -0.079 0.000 0.842 244 D CB -0.183 40.570 40.800 -0.079 0.000 0.957 244 D HN 0.551 nan 8.370 nan 0.000 0.484 245 R N -1.020 119.346 120.500 -0.223 0.000 2.156 245 R HA 0.020 4.359 4.340 -0.001 0.000 0.207 245 R C 1.314 177.410 176.300 -0.342 0.000 1.040 245 R CA 0.726 56.603 56.100 -0.373 0.000 1.013 245 R CB 0.029 29.935 30.300 -0.657 0.000 0.931 245 R HN 0.203 nan 8.270 nan 0.000 0.465 246 Y N -0.804 119.485 120.300 -0.018 0.000 2.430 246 Y HA 0.437 4.987 4.550 -0.001 0.000 0.248 246 Y C 0.426 176.332 175.900 0.010 0.000 1.108 246 Y CA -0.196 57.906 58.100 0.004 0.000 1.264 246 Y CB 1.853 40.326 38.460 0.022 0.000 1.172 246 Y HN 0.292 nan 8.280 nan 0.000 0.520 247 G N 0.194 109.065 108.800 0.118 0.000 2.453 247 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.665 247 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.665 247 G C -0.292 174.648 174.900 0.067 0.000 1.411 247 G CA -0.955 44.195 45.100 0.083 0.000 0.889 247 G HN -0.140 nan 8.290 nan 0.000 0.651 248 R N 0.740 121.267 120.500 0.045 0.000 2.120 248 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 248 R C 2.068 178.394 176.300 0.044 0.000 1.123 248 R CA 1.751 57.882 56.100 0.052 0.000 0.975 248 R CB -0.490 29.810 30.300 0.001 0.000 0.866 248 R HN 0.772 nan 8.270 nan 0.000 0.446 249 N N -0.524 118.188 118.700 0.020 0.000 2.346 249 N HA -0.017 4.723 4.740 -0.001 0.000 0.225 249 N C -0.711 174.833 175.510 0.058 0.000 1.144 249 N CA -0.072 52.985 53.050 0.011 0.000 0.837 249 N CB -0.140 38.340 38.487 -0.011 0.000 1.069 249 N HN -0.254 nan 8.380 nan 0.000 0.487 250 T N 1.653 116.247 114.554 0.068 0.000 2.888 250 T HA 0.026 4.376 4.350 -0.001 0.000 0.301 250 T C 0.197 174.933 174.700 0.060 0.000 1.001 250 T CA -0.435 61.702 62.100 0.063 0.000 1.147 250 T CB 0.593 69.494 68.868 0.055 0.000 0.931 250 T HN 0.214 nan 8.240 nan 0.000 0.541 251 L N 5.483 126.756 121.223 0.083 0.000 2.418 251 L HA 0.375 4.714 4.340 -0.001 0.000 0.274 251 L C -0.562 176.367 176.870 0.098 0.000 1.135 251 L CA 0.206 55.134 54.840 0.146 0.000 0.870 251 L CB -0.225 41.965 42.059 0.219 0.000 1.154 251 L HN 0.639 nan 8.230 nan 0.000 0.462 252 I N 5.647 126.287 120.570 0.117 0.000 2.382 252 I HA 0.277 4.447 4.170 -0.001 0.000 0.286 252 I C -0.083 176.071 176.117 0.061 0.000 1.002 252 I CA -0.306 61.004 61.300 0.016 0.000 1.135 252 I CB 1.751 39.723 38.000 -0.048 0.000 1.288 252 I HN 0.568 nan 8.210 nan 0.000 0.448 253 Q N 6.805 126.539 119.800 -0.109 0.000 2.348 253 Q HA 0.430 4.769 4.340 -0.001 0.000 0.265 253 Q C -1.566 174.250 176.000 -0.308 0.000 0.998 253 Q CA -0.667 54.904 55.803 -0.386 0.000 0.831 253 Q CB 1.115 29.581 28.738 -0.453 0.000 1.251 253 Q HN 0.426 nan 8.270 nan 0.000 0.456 254 F N 2.642 122.334 119.950 -0.430 0.000 2.438 254 F HA 0.277 4.804 4.527 -0.001 0.000 0.356 254 F C 0.395 176.074 175.800 -0.202 0.000 1.099 254 F CA -0.149 57.667 58.000 -0.306 0.000 1.185 254 F CB 1.138 39.864 39.000 -0.457 0.000 1.115 254 F HN 0.591 nan 8.300 nan 0.000 0.526 255 E N 2.099 122.362 120.200 0.106 0.000 2.256 255 E HA 0.298 4.648 4.350 -0.001 0.000 0.268 255 E C -1.114 175.611 176.600 0.207 0.000 0.877 255 E CA -0.517 55.931 56.400 0.081 0.000 0.757 255 E CB 0.868 30.532 29.700 -0.059 0.000 1.183 255 E HN 0.475 nan 8.360 nan 0.000 0.418 256 D N 2.764 123.248 120.400 0.140 0.000 2.697 256 D HA -0.228 4.412 4.640 -0.001 0.000 0.238 256 D C -0.809 175.569 176.300 0.130 0.000 1.152 256 D CA 0.963 55.020 54.000 0.095 0.000 0.666 256 D CB -1.033 39.765 40.800 -0.003 0.000 1.037 256 D HN 0.213 nan 8.370 nan 0.000 0.423 257 F N 0.373 120.335 119.950 0.020 0.000 2.410 257 F HA 0.572 5.098 4.527 -0.001 0.000 0.324 257 F C 1.849 177.656 175.800 0.012 0.000 1.093 257 F CA -0.063 57.979 58.000 0.070 0.000 1.028 257 F CB 0.700 39.805 39.000 0.174 0.000 1.309 257 F HN -0.044 nan 8.300 nan 0.000 0.499 258 G N 0.922 109.842 108.800 0.201 0.000 2.569 258 G HA2 0.010 3.969 3.960 -0.001 0.000 0.249 258 G HA3 0.010 3.969 3.960 -0.001 0.000 0.249 258 G C 0.853 175.804 174.900 0.085 0.000 1.216 258 G CA -0.352 44.807 45.100 0.099 0.000 0.845 258 G HN 0.704 nan 8.290 nan 0.000 0.568 259 N N 0.404 119.147 118.700 0.071 0.000 2.027 259 N HA -0.301 4.438 4.740 -0.001 0.000 0.200 259 N C 1.837 177.430 175.510 0.138 0.000 1.042 259 N CA 2.343 55.446 53.050 0.088 0.000 0.871 259 N CB -0.567 38.008 38.487 0.146 0.000 1.063 259 N HN 0.763 nan 8.380 nan 0.000 0.438 260 H N 0.472 119.585 119.070 0.071 0.000 2.265 260 H HA -0.063 4.492 4.556 -0.001 0.000 0.293 260 H C 1.912 177.213 175.328 -0.045 0.000 1.089 260 H CA 2.759 58.839 56.048 0.053 0.000 1.244 260 H CB -0.639 29.129 29.762 0.009 0.000 1.355 260 H HN 0.462 nan 8.280 nan 0.000 0.485 261 N N -0.467 118.129 118.700 -0.174 0.000 2.166 261 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 261 N C 2.053 177.225 175.510 -0.563 0.000 1.019 261 N CA 0.747 53.465 53.050 -0.554 0.000 0.856 261 N CB -0.170 38.168 38.487 -0.249 0.000 0.993 261 N HN 0.494 nan 8.380 nan 0.000 0.426 262 A N 0.959 123.625 122.820 -0.256 0.000 1.859 262 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 262 A C 1.882 179.217 177.584 -0.416 0.000 1.198 262 A CA 1.450 53.289 52.037 -0.329 0.000 0.629 262 A CB -1.130 17.623 19.000 -0.412 0.000 0.830 262 A HN 0.277 nan 8.150 nan 0.000 0.446 263 F N -0.993 118.774 119.950 -0.304 0.000 2.113 263 F HA -0.104 4.422 4.527 -0.001 0.000 0.297 263 F C 2.575 178.235 175.800 -0.234 0.000 1.103 263 F CA 1.649 59.440 58.000 -0.349 0.000 1.248 263 F CB -0.236 38.415 39.000 -0.582 0.000 0.999 263 F HN 0.123 nan 8.300 nan 0.000 0.475 264 R N 0.172 120.597 120.500 -0.125 0.000 2.094 264 R HA -0.197 4.143 4.340 -0.001 0.000 0.239 264 R C 2.244 178.546 176.300 0.003 0.000 1.137 264 R CA 2.039 58.045 56.100 -0.156 0.000 0.943 264 R CB -0.611 29.422 30.300 -0.446 0.000 0.850 264 R HN 0.270 nan 8.270 nan 0.000 0.433 265 F N -0.354 119.536 119.950 -0.101 0.000 2.186 265 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 265 F C 2.196 177.886 175.800 -0.183 0.000 1.090 265 F CA -0.055 57.876 58.000 -0.115 0.000 1.307 265 F CB -0.154 38.673 39.000 -0.289 0.000 1.019 265 F HN 0.163 nan 8.300 nan 0.000 0.489 266 L N 1.224 122.402 121.223 -0.075 0.000 2.027 266 L HA -0.163 4.176 4.340 -0.001 0.000 0.206 266 L C 2.443 179.333 176.870 0.032 0.000 1.074 266 L CA 1.726 56.512 54.840 -0.090 0.000 0.745 266 L CB -0.787 41.202 42.059 -0.117 0.000 0.898 266 L HN -0.018 nan 8.230 nan 0.000 0.433 267 R N -0.137 120.399 120.500 0.061 0.000 2.075 267 R HA -0.223 4.117 4.340 -0.001 0.000 0.232 267 R C 2.437 178.738 176.300 0.001 0.000 1.126 267 R CA 1.892 58.035 56.100 0.072 0.000 0.963 267 R CB -0.355 30.015 30.300 0.118 0.000 0.858 267 R HN 0.399 nan 8.270 nan 0.000 0.435 268 K N -0.859 119.501 120.400 -0.067 0.000 2.103 268 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 268 K C 0.851 177.229 176.600 -0.371 0.000 1.048 268 K CA 1.768 57.892 56.287 -0.273 0.000 0.930 268 K CB -0.008 32.232 32.500 -0.433 0.000 0.716 268 K HN 0.393 nan 8.250 nan 0.000 0.444 269 Y N -0.448 119.887 120.300 0.058 0.000 2.426 269 Y HA 0.193 4.742 4.550 -0.001 0.000 0.249 269 Y C 1.665 177.649 175.900 0.140 0.000 1.103 269 Y CA -0.284 57.894 58.100 0.131 0.000 1.256 269 Y CB 0.266 38.852 38.460 0.210 0.000 1.208 269 Y HN -0.006 nan 8.280 nan 0.000 0.519 270 R N 0.884 121.517 120.500 0.221 0.000 2.170 270 R HA -0.149 4.191 4.340 -0.001 0.000 0.242 270 R C 0.662 177.076 176.300 0.189 0.000 1.145 270 R CA 1.905 58.137 56.100 0.221 0.000 0.984 270 R CB -0.356 30.046 30.300 0.170 0.000 0.869 270 R HN 0.312 nan 8.270 nan 0.000 0.455 271 E N 0.507 120.732 120.200 0.042 0.000 2.460 271 E HA 0.062 4.411 4.350 -0.001 0.000 0.200 271 E C 1.193 177.663 176.600 -0.217 0.000 1.011 271 E CA 0.159 56.414 56.400 -0.242 0.000 0.912 271 E CB 0.406 29.984 29.700 -0.204 0.000 0.953 271 E HN 0.407 nan 8.360 nan 0.000 0.494 272 K N -0.132 120.279 120.400 0.020 0.000 2.121 272 K HA 0.079 4.399 4.320 -0.001 0.000 0.203 272 K C 0.307 176.823 176.600 -0.141 0.000 1.041 272 K CA 0.708 56.921 56.287 -0.123 0.000 0.969 272 K CB 0.422 32.752 32.500 -0.284 0.000 0.799 272 K HN -0.048 nan 8.250 nan 0.000 0.456 273 Y N -1.273 119.198 120.300 0.286 0.000 2.654 273 Y HA 0.250 4.800 4.550 -0.001 0.000 0.327 273 Y C -0.111 175.879 175.900 0.151 0.000 1.122 273 Y CA -1.325 56.862 58.100 0.146 0.000 1.227 273 Y CB 0.928 39.430 38.460 0.071 0.000 1.370 273 Y HN -0.096 nan 8.280 nan 0.000 0.528 274 C N 2.023 121.450 119.300 0.211 0.000 2.138 274 C HA 0.593 5.052 4.460 -0.001 0.000 0.398 274 C C -0.007 175.140 174.990 0.262 0.000 1.029 274 C CA 0.112 59.221 59.018 0.152 0.000 1.426 274 C CB -2.243 25.533 27.740 0.060 0.000 1.652 274 C HN 0.711 nan 8.230 nan 0.000 0.486 275 T N 3.987 118.745 114.554 0.339 0.000 2.896 275 T HA 0.832 5.181 4.350 -0.001 0.000 0.297 275 T C -1.027 173.953 174.700 0.466 0.000 1.108 275 T CA -0.368 61.955 62.100 0.370 0.000 1.004 275 T CB 1.351 70.401 68.868 0.303 0.000 1.159 275 T HN 0.875 nan 8.240 nan 0.000 0.499 276 F N 1.123 121.219 119.950 0.244 0.000 2.686 276 F HA 0.682 5.208 4.527 -0.001 0.000 0.311 276 F C -1.332 174.556 175.800 0.146 0.000 1.128 276 F CA -1.181 56.943 58.000 0.207 0.000 0.946 276 F CB 1.368 40.588 39.000 0.367 0.000 1.336 276 F HN 0.563 nan 8.300 nan 0.000 0.457 277 N N 1.759 120.459 118.700 0.001 0.000 2.444 277 N HA 0.194 4.934 4.740 -0.001 0.000 0.262 277 N C -0.058 175.395 175.510 -0.096 0.000 0.974 277 N CA -0.437 52.506 53.050 -0.179 0.000 0.933 277 N CB 1.165 39.539 38.487 -0.189 0.000 1.137 277 N HN 0.777 nan 8.380 nan 0.000 0.498 278 D N 2.181 122.462 120.400 -0.200 0.000 2.097 278 D HA -0.156 4.484 4.640 -0.001 0.000 0.195 278 D C 0.631 176.966 176.300 0.058 0.000 0.989 278 D CA 1.365 55.400 54.000 0.058 0.000 0.827 278 D CB 0.218 41.004 40.800 -0.024 0.000 0.966 278 D HN 0.618 nan 8.370 nan 0.000 0.456 279 D N -0.442 119.949 120.400 -0.014 0.000 2.264 279 D HA -0.093 4.546 4.640 -0.001 0.000 0.208 279 D C 2.074 178.340 176.300 -0.057 0.000 0.966 279 D CA 0.580 54.572 54.000 -0.014 0.000 0.864 279 D CB 0.404 41.182 40.800 -0.036 0.000 0.933 279 D HN 0.388 nan 8.370 nan 0.000 0.499 280 I N 0.365 120.861 120.570 -0.123 0.000 2.685 280 I HA -0.144 4.026 4.170 -0.001 0.000 0.251 280 I C 2.261 178.311 176.117 -0.112 0.000 1.102 280 I CA 0.515 61.721 61.300 -0.157 0.000 1.442 280 I CB 0.037 37.859 38.000 -0.296 0.000 1.194 280 I HN -0.195 nan 8.210 nan 0.000 0.448 281 Q N 0.575 120.265 119.800 -0.184 0.000 2.297 281 Q HA 0.124 4.463 4.340 -0.001 0.000 0.203 281 Q C 2.238 178.019 176.000 -0.366 0.000 0.931 281 Q CA 0.968 56.507 55.803 -0.441 0.000 0.885 281 Q CB -0.133 28.023 28.738 -0.970 0.000 0.991 281 Q HN 0.516 nan 8.270 nan 0.000 0.498 282 G N 1.080 109.860 108.800 -0.033 0.000 2.402 282 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 282 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 282 G C 1.417 176.435 174.900 0.198 0.000 1.162 282 G CA 1.317 46.551 45.100 0.224 0.000 0.777 282 G HN 0.246 nan 8.290 nan 0.000 0.539 283 T N 1.906 116.548 114.554 0.146 0.000 2.746 283 T HA 0.003 4.353 4.350 -0.001 0.000 0.267 283 T C 2.800 177.596 174.700 0.159 0.000 1.039 283 T CA 1.473 63.666 62.100 0.155 0.000 1.142 283 T CB -0.414 68.526 68.868 0.120 0.000 0.866 283 T HN 0.355 nan 8.240 nan 0.000 0.444 284 A N 1.728 124.613 122.820 0.108 0.000 1.908 284 A HA 0.095 4.415 4.320 -0.001 0.000 0.218 284 A C 2.697 180.380 177.584 0.165 0.000 1.181 284 A CA 1.969 54.080 52.037 0.123 0.000 0.627 284 A CB -1.235 17.805 19.000 0.066 0.000 0.818 284 A HN 0.534 nan 8.150 nan 0.000 0.445 285 A N -0.184 122.744 122.820 0.180 0.000 1.877 285 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 285 A C 2.272 179.988 177.584 0.220 0.000 1.186 285 A CA 2.314 54.483 52.037 0.219 0.000 0.620 285 A CB -1.218 17.958 19.000 0.293 0.000 0.822 285 A HN 0.935 nan 8.150 nan 0.000 0.443 286 V N -1.912 118.147 119.914 0.240 0.000 2.427 286 V HA -0.046 4.074 4.120 -0.001 0.000 0.248 286 V C 2.655 178.983 176.094 0.390 0.000 1.051 286 V CA 1.619 64.092 62.300 0.289 0.000 1.048 286 V CB -1.615 30.331 31.823 0.206 0.000 0.666 286 V HN 0.502 nan 8.190 nan 0.000 0.456 287 A N 0.187 123.211 122.820 0.340 0.000 2.014 287 A HA 0.000 4.320 4.320 -0.001 0.000 0.218 287 A C 2.107 179.874 177.584 0.306 0.000 1.163 287 A CA 1.729 54.016 52.037 0.418 0.000 0.652 287 A CB -0.423 18.786 19.000 0.348 0.000 0.808 287 A HN 0.483 nan 8.150 nan 0.000 0.449 288 L N -0.566 120.793 121.223 0.226 0.000 2.095 288 L HA 0.132 4.471 4.340 -0.001 0.000 0.204 288 L C 2.667 179.611 176.870 0.123 0.000 1.080 288 L CA 1.837 56.768 54.840 0.151 0.000 0.759 288 L CB -0.807 41.333 42.059 0.133 0.000 0.914 288 L HN 0.302 nan 8.230 nan 0.000 0.439 289 A N -0.327 122.580 122.820 0.145 0.000 1.865 289 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 289 A C 2.337 179.889 177.584 -0.053 0.000 1.191 289 A CA 1.874 53.951 52.037 0.066 0.000 0.623 289 A CB -1.697 17.378 19.000 0.124 0.000 0.826 289 A HN 0.515 nan 8.150 nan 0.000 0.444 290 G N -0.589 108.191 108.800 -0.034 0.000 2.440 290 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.218 290 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.218 290 G C 1.352 176.305 174.900 0.088 0.000 1.154 290 G CA 1.214 46.183 45.100 -0.219 0.000 0.767 290 G HN 0.351 nan 8.290 nan 0.000 0.552 291 L N -0.085 121.222 121.223 0.139 0.000 2.131 291 L HA 0.071 4.411 4.340 -0.001 0.000 0.210 291 L C 2.664 179.548 176.870 0.022 0.000 1.092 291 L CA 0.695 55.544 54.840 0.015 0.000 0.759 291 L CB -0.701 41.332 42.059 -0.043 0.000 0.903 291 L HN 0.091 nan 8.230 nan 0.000 0.435 292 L N -0.693 120.540 121.223 0.017 0.000 2.027 292 L HA -0.086 4.254 4.340 -0.001 0.000 0.206 292 L C 2.615 179.480 176.870 -0.008 0.000 1.074 292 L CA 1.997 56.841 54.840 0.007 0.000 0.745 292 L CB -1.532 40.527 42.059 0.000 0.000 0.898 292 L HN 0.252 nan 8.230 nan 0.000 0.433 293 A N -0.781 122.011 122.820 -0.048 0.000 1.902 293 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 293 A C 2.464 180.041 177.584 -0.013 0.000 1.181 293 A CA 1.853 53.855 52.037 -0.058 0.000 0.623 293 A CB -0.866 18.048 19.000 -0.144 0.000 0.818 293 A HN 0.425 nan 8.150 nan 0.000 0.443 294 A N -0.882 121.944 122.820 0.011 0.000 1.940 294 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 294 A C 2.133 179.739 177.584 0.038 0.000 1.176 294 A CA 2.157 54.219 52.037 0.042 0.000 0.631 294 A CB -0.499 18.542 19.000 0.069 0.000 0.814 294 A HN 0.552 nan 8.150 nan 0.000 0.446 295 Q N 0.047 119.874 119.800 0.045 0.000 2.224 295 Q HA -0.093 4.247 4.340 -0.001 0.000 0.203 295 Q C 1.818 177.847 176.000 0.047 0.000 0.970 295 Q CA 1.985 57.829 55.803 0.070 0.000 0.865 295 Q CB -0.340 28.451 28.738 0.088 0.000 0.922 295 Q HN 0.664 nan 8.270 nan 0.000 0.445 296 K N -0.884 119.533 120.400 0.029 0.000 2.148 296 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 296 K C 1.881 178.498 176.600 0.027 0.000 1.050 296 K CA 1.260 57.561 56.287 0.022 0.000 0.942 296 K CB -0.105 32.402 32.500 0.011 0.000 0.724 296 K HN 0.276 nan 8.250 nan 0.000 0.446 297 V N 0.008 119.941 119.914 0.031 0.000 2.649 297 V HA -0.062 4.058 4.120 -0.001 0.000 0.248 297 V C 1.595 177.709 176.094 0.032 0.000 1.054 297 V CA 1.096 63.416 62.300 0.035 0.000 1.073 297 V CB -0.145 31.704 31.823 0.045 0.000 0.699 297 V HN 0.180 nan 8.190 nan 0.000 0.463 298 I N -0.140 120.449 120.570 0.032 0.000 2.494 298 I HA 0.094 4.264 4.170 -0.001 0.000 0.250 298 I C 1.728 177.867 176.117 0.037 0.000 1.112 298 I CA 0.988 62.303 61.300 0.025 0.000 1.438 298 I CB -0.730 37.275 38.000 0.008 0.000 1.111 298 I HN 0.392 nan 8.210 nan 0.000 0.431 299 S N 1.670 117.402 115.700 0.054 0.000 3.549 299 S HA -0.208 4.262 4.470 -0.001 0.000 0.366 299 S C 0.534 175.180 174.600 0.078 0.000 1.012 299 S CA 0.712 58.948 58.200 0.060 0.000 1.141 299 S CB -1.355 61.867 63.200 0.038 0.000 0.910 299 S HN 0.511 nan 8.310 nan 0.000 0.471 300 K N 1.796 122.273 120.400 0.129 0.000 2.295 300 K HA 0.240 4.559 4.320 -0.001 0.000 0.270 300 K C -2.292 174.433 176.600 0.208 0.000 1.011 300 K CA -1.699 54.678 56.287 0.149 0.000 0.953 300 K CB 0.527 33.077 32.500 0.083 0.000 0.956 300 K HN 0.018 nan 8.250 nan 0.000 0.477 301 P HA -0.042 nan 4.420 nan 0.000 0.271 301 P C 0.844 178.209 177.300 0.108 0.000 1.226 301 P CA 0.157 63.312 63.100 0.091 0.000 0.765 301 P CB 0.606 32.344 31.700 0.063 0.000 0.835 302 I N 3.145 123.687 120.570 -0.048 0.000 2.181 302 I HA -0.386 3.783 4.170 -0.001 0.000 0.247 302 I C 2.164 178.263 176.117 -0.030 0.000 1.081 302 I CA 2.542 63.729 61.300 -0.188 0.000 1.340 302 I CB -0.116 37.799 38.000 -0.141 0.000 1.036 302 I HN 0.436 nan 8.210 nan 0.000 0.417 303 S N 0.084 115.799 115.700 0.026 0.000 2.370 303 S HA -0.268 4.202 4.470 -0.001 0.000 0.226 303 S C 1.743 176.397 174.600 0.089 0.000 1.033 303 S CA 1.694 59.923 58.200 0.048 0.000 1.011 303 S CB -0.562 62.660 63.200 0.035 0.000 0.852 303 S HN 0.641 nan 8.310 nan 0.000 0.457 304 E N 0.379 120.652 120.200 0.122 0.000 2.427 304 E HA 0.057 4.406 4.350 -0.001 0.000 0.196 304 E C 0.239 176.920 176.600 0.136 0.000 1.028 304 E CA 0.005 56.471 56.400 0.110 0.000 0.864 304 E CB -0.083 29.663 29.700 0.077 0.000 0.813 304 E HN 0.697 nan 8.360 nan 0.000 0.514 305 H N 1.073 120.151 119.070 0.013 0.000 2.871 305 H HA 0.108 4.663 4.556 -0.001 0.000 0.355 305 H C 0.143 175.491 175.328 0.034 0.000 1.092 305 H CA 0.603 56.658 56.048 0.012 0.000 1.420 305 H CB 0.724 30.494 29.762 0.013 0.000 1.400 305 H HN -0.117 nan 8.280 nan 0.000 0.604 306 K N 3.019 123.469 120.400 0.084 0.000 2.616 306 K HA 0.270 4.589 4.320 -0.001 0.000 0.255 306 K C -2.015 174.611 176.600 0.043 0.000 0.995 306 K CA -0.430 55.917 56.287 0.100 0.000 0.860 306 K CB 0.603 33.135 32.500 0.054 0.000 1.264 306 K HN 0.306 nan 8.250 nan 0.000 0.451 307 I N 3.804 124.438 120.570 0.106 0.000 2.562 307 I HA 0.541 4.711 4.170 -0.001 0.000 0.301 307 I C -1.166 175.001 176.117 0.083 0.000 1.003 307 I CA -0.933 60.360 61.300 -0.011 0.000 1.127 307 I CB 1.759 39.709 38.000 -0.083 0.000 1.304 307 I HN 0.572 nan 8.210 nan 0.000 0.446 308 L N 5.820 127.013 121.223 -0.050 0.000 2.441 308 L HA 0.604 4.943 4.340 -0.001 0.000 0.270 308 L C -1.595 175.357 176.870 0.137 0.000 0.973 308 L CA -0.011 54.910 54.840 0.135 0.000 0.842 308 L CB 0.903 42.967 42.059 0.008 0.000 1.239 308 L HN 0.322 nan 8.230 nan 0.000 0.406 309 F N 4.606 124.749 119.950 0.322 0.000 2.379 309 F HA 0.530 5.057 4.527 -0.001 0.000 0.332 309 F C -0.025 176.071 175.800 0.494 0.000 1.096 309 F CA -0.528 57.671 58.000 0.331 0.000 1.105 309 F CB 1.576 40.692 39.000 0.193 0.000 1.189 309 F HN 0.403 nan 8.300 nan 0.000 0.515 310 L N 2.999 124.529 121.223 0.513 0.000 2.283 310 L HA 0.801 5.140 4.340 -0.001 0.000 0.281 310 L C -0.192 176.809 176.870 0.218 0.000 1.033 310 L CA 0.253 55.228 54.840 0.226 0.000 0.848 310 L CB 0.182 42.003 42.059 -0.396 0.000 1.226 310 L HN 0.736 nan 8.230 nan 0.000 0.429 311 G N 3.386 112.361 108.800 0.292 0.000 2.406 311 G HA2 0.457 4.417 3.960 -0.001 0.000 0.680 311 G HA3 0.457 4.417 3.960 -0.001 0.000 0.680 311 G C -0.658 174.344 174.900 0.170 0.000 1.338 311 G CA -0.316 44.888 45.100 0.172 0.000 0.941 311 G HN 1.384 nan 8.290 nan 0.000 0.633 312 A N -0.164 122.711 122.820 0.091 0.000 2.816 312 A HA 0.797 5.117 4.320 -0.001 0.000 0.208 312 A C 0.856 178.473 177.584 0.054 0.000 0.896 312 A CA 1.047 53.111 52.037 0.046 0.000 1.183 312 A CB -0.117 18.929 19.000 0.076 0.000 1.249 312 A HN 2.261 nan 8.150 nan 0.000 0.484 313 G N -0.610 108.231 108.800 0.068 0.000 2.782 313 G HA2 0.459 4.418 3.960 -0.001 0.000 0.201 313 G HA3 0.459 4.418 3.960 -0.001 0.000 0.201 313 G C 0.577 175.573 174.900 0.161 0.000 1.374 313 G CA 0.272 45.447 45.100 0.125 0.000 1.039 313 G HN 0.274 nan 8.290 nan 0.000 0.576 314 E N -0.311 119.956 120.200 0.112 0.000 2.063 314 E HA -0.308 4.041 4.350 -0.001 0.000 0.221 314 E C 2.809 179.407 176.600 -0.003 0.000 1.052 314 E CA 1.867 58.230 56.400 -0.062 0.000 0.891 314 E CB -0.365 29.209 29.700 -0.210 0.000 0.792 314 E HN 0.400 nan 8.360 nan 0.000 0.482 315 A N 1.084 123.905 122.820 0.001 0.000 1.883 315 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 315 A C 2.389 179.985 177.584 0.021 0.000 1.186 315 A CA 2.201 54.258 52.037 0.033 0.000 0.624 315 A CB -0.933 18.109 19.000 0.070 0.000 0.822 315 A HN 0.352 nan 8.150 nan 0.000 0.444 316 A N -0.421 122.380 122.820 -0.032 0.000 1.883 316 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 316 A C 2.206 179.495 177.584 -0.491 0.000 1.186 316 A CA 1.624 53.468 52.037 -0.320 0.000 0.624 316 A CB -0.648 18.174 19.000 -0.297 0.000 0.822 316 A HN 0.479 nan 8.150 nan 0.000 0.444 317 L N -0.821 120.289 121.223 -0.187 0.000 2.093 317 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 317 L C 2.819 179.703 176.870 0.023 0.000 1.085 317 L CA 0.962 55.759 54.840 -0.072 0.000 0.755 317 L CB -0.690 41.442 42.059 0.121 0.000 0.904 317 L HN 0.499 nan 8.230 nan 0.000 0.435 318 G N 0.099 108.936 108.800 0.062 0.000 2.422 318 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.218 318 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.218 318 G C 1.585 176.519 174.900 0.055 0.000 1.146 318 G CA 0.625 45.765 45.100 0.065 0.000 0.769 318 G HN 0.270 nan 8.290 nan 0.000 0.547 319 I N 1.108 121.701 120.570 0.038 0.000 2.277 319 I HA -0.037 4.133 4.170 -0.001 0.000 0.243 319 I C 3.259 179.430 176.117 0.089 0.000 1.094 319 I CA 0.797 62.167 61.300 0.117 0.000 1.393 319 I CB -0.172 37.985 38.000 0.262 0.000 1.078 319 I HN 0.213 nan 8.210 nan 0.000 0.417 320 A N 0.929 123.668 122.820 -0.135 0.000 1.948 320 A HA -0.271 4.048 4.320 -0.001 0.000 0.220 320 A C 2.010 179.632 177.584 0.064 0.000 1.177 320 A CA 2.270 54.173 52.037 -0.224 0.000 0.636 320 A CB -1.125 17.294 19.000 -0.969 0.000 0.815 320 A HN 0.529 nan 8.150 nan 0.000 0.449 321 N N -0.743 118.036 118.700 0.131 0.000 2.039 321 N HA -0.144 4.595 4.740 -0.001 0.000 0.193 321 N C 1.601 177.215 175.510 0.174 0.000 1.044 321 N CA 1.337 54.516 53.050 0.216 0.000 0.847 321 N CB -0.241 38.360 38.487 0.191 0.000 1.030 321 N HN 0.313 nan 8.380 nan 0.000 0.422 322 L N 1.652 122.962 121.223 0.144 0.000 2.079 322 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 322 L C 1.954 178.902 176.870 0.131 0.000 1.081 322 L CA 1.169 56.090 54.840 0.136 0.000 0.752 322 L CB -0.432 41.708 42.059 0.135 0.000 0.896 322 L HN 0.246 nan 8.230 nan 0.000 0.433 323 I N -1.677 118.978 120.570 0.142 0.000 2.076 323 I HA -0.280 3.889 4.170 -0.001 0.000 0.237 323 I C 1.367 177.561 176.117 0.128 0.000 1.059 323 I CA 0.559 61.939 61.300 0.133 0.000 1.317 323 I CB -0.358 37.739 38.000 0.162 0.000 1.037 323 I HN -0.106 nan 8.210 nan 0.000 0.398 329 E N 0.919 121.137 120.200 0.030 0.000 2.418 329 E HA -0.053 4.297 4.350 -0.001 0.000 0.197 329 E C 0.913 177.523 176.600 0.017 0.000 1.026 329 E CA 1.454 57.870 56.400 0.028 0.000 0.862 329 E CB -0.067 29.654 29.700 0.034 0.000 0.799 329 E HN 0.635 nan 8.360 nan 0.000 0.518 330 N N 0.457 119.162 118.700 0.009 0.000 2.458 330 N HA 0.172 4.911 4.740 -0.001 0.000 0.274 330 N C 0.083 175.590 175.510 -0.005 0.000 1.242 330 N CA 0.520 53.569 53.050 -0.002 0.000 0.904 330 N CB 1.371 39.849 38.487 -0.016 0.000 1.206 330 N HN 0.387 nan 8.380 nan 0.000 0.510 331 G N 0.707 109.508 108.800 0.002 0.000 3.110 331 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.238 331 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.238 331 G C -0.381 174.522 174.900 0.005 0.000 1.647 331 G CA -0.686 44.415 45.100 0.002 0.000 1.146 331 G HN 0.235 nan 8.290 nan 0.000 0.545 332 L N 1.506 122.731 121.223 0.002 0.000 4.122 332 L HA 0.160 4.500 4.340 -0.001 0.000 0.514 332 L C 1.648 178.526 176.870 0.013 0.000 1.153 332 L CA 0.985 55.829 54.840 0.008 0.000 0.612 332 L CB -0.321 41.744 42.059 0.009 0.000 0.786 332 L HN 1.646 nan 8.230 nan 0.000 0.977 333 S N 2.767 118.474 115.700 0.011 0.000 2.584 333 S HA 0.210 4.680 4.470 -0.001 0.000 0.273 333 S C 1.109 175.718 174.600 0.015 0.000 1.311 333 S CA 0.073 58.279 58.200 0.010 0.000 1.034 333 S CB 0.982 64.184 63.200 0.003 0.000 0.939 333 S HN 0.732 nan 8.310 nan 0.000 0.513 334 E N 1.363 121.573 120.200 0.015 0.000 2.171 334 E HA -0.282 4.068 4.350 -0.001 0.000 0.197 334 E C 1.834 178.437 176.600 0.004 0.000 0.997 334 E CA 1.475 57.886 56.400 0.019 0.000 0.810 334 E CB -0.149 29.557 29.700 0.010 0.000 0.738 334 E HN 0.827 nan 8.360 nan 0.000 0.467 335 Q N 0.027 119.821 119.800 -0.010 0.000 2.046 335 Q HA -0.185 4.154 4.340 -0.001 0.000 0.200 335 Q C 1.936 177.926 176.000 -0.016 0.000 0.975 335 Q CA 1.850 57.638 55.803 -0.025 0.000 0.836 335 Q CB 0.035 28.757 28.738 -0.028 0.000 0.896 335 Q HN 0.569 nan 8.270 nan 0.000 0.428 336 E N -0.781 119.417 120.200 -0.003 0.000 2.371 336 E HA 0.018 4.368 4.350 -0.001 0.000 0.194 336 E C 1.695 178.312 176.600 0.027 0.000 1.012 336 E CA 0.569 56.969 56.400 0.001 0.000 0.860 336 E CB 0.001 29.703 29.700 0.004 0.000 0.811 336 E HN 0.232 nan 8.360 nan 0.000 0.502 337 A N 2.091 124.938 122.820 0.046 0.000 1.841 337 A HA -0.230 4.090 4.320 -0.001 0.000 0.214 337 A C 2.225 179.895 177.584 0.143 0.000 1.195 337 A CA 1.510 53.599 52.037 0.086 0.000 0.611 337 A CB -0.609 18.445 19.000 0.090 0.000 0.835 337 A HN 0.184 nan 8.150 nan 0.000 0.443 338 Q N -0.379 119.508 119.800 0.145 0.000 2.133 338 Q HA -0.234 4.106 4.340 -0.001 0.000 0.208 338 Q C 1.901 178.036 176.000 0.225 0.000 0.991 338 Q CA 2.084 58.032 55.803 0.241 0.000 0.867 338 Q CB -0.236 28.482 28.738 -0.034 0.000 0.911 338 Q HN 0.604 nan 8.270 nan 0.000 0.417 339 K N 0.045 120.451 120.400 0.010 0.000 2.515 339 K HA -0.086 4.234 4.320 -0.001 0.000 0.196 339 K C 1.162 177.696 176.600 -0.109 0.000 1.038 339 K CA 0.576 56.716 56.287 -0.245 0.000 0.967 339 K CB 0.306 32.673 32.500 -0.222 0.000 0.780 339 K HN 0.025 nan 8.250 nan 0.000 0.483 340 K N 0.046 120.501 120.400 0.091 0.000 2.379 340 K HA 0.133 4.452 4.320 -0.001 0.000 0.194 340 K C 0.560 177.335 176.600 0.291 0.000 1.031 340 K CA 0.406 56.803 56.287 0.184 0.000 1.037 340 K CB 0.435 33.035 32.500 0.167 0.000 0.824 340 K HN 0.133 nan 8.250 nan 0.000 0.516 341 I N 0.345 121.101 120.570 0.311 0.000 2.359 341 I HA 0.256 4.426 4.170 -0.001 0.000 0.294 341 I C -0.506 175.850 176.117 0.398 0.000 0.987 341 I CA -0.824 60.698 61.300 0.370 0.000 1.225 341 I CB 0.875 39.009 38.000 0.223 0.000 1.366 341 I HN -0.108 nan 8.210 nan 0.000 0.466 345 D N 4.156 124.590 120.400 0.056 0.000 2.564 345 D HA 0.195 4.835 4.640 -0.001 0.000 0.273 345 D C 1.033 177.233 176.300 -0.166 0.000 1.192 345 D CA -0.238 53.770 54.000 0.013 0.000 1.080 345 D CB 0.721 41.509 40.800 -0.019 0.000 1.160 345 D HN 0.603 nan 8.370 nan 0.000 0.607 346 K N -0.939 119.289 120.400 -0.287 0.000 2.442 346 K HA -0.193 4.126 4.320 -0.001 0.000 0.200 346 K C 0.614 176.942 176.600 -0.453 0.000 1.045 346 K CA 1.325 57.381 56.287 -0.385 0.000 0.937 346 K CB -0.589 31.606 32.500 -0.508 0.000 0.757 346 K HN 0.511 nan 8.250 nan 0.000 0.474 347 Y N 0.019 120.256 120.300 -0.105 0.000 2.531 347 Y HA 0.331 4.881 4.550 -0.001 0.000 0.249 347 Y C 1.076 176.826 175.900 -0.250 0.000 1.168 347 Y CA -0.358 57.671 58.100 -0.117 0.000 1.226 347 Y CB 1.288 39.703 38.460 -0.074 0.000 1.177 347 Y HN 0.341 nan 8.280 nan 0.000 0.527 348 G N 0.688 109.184 108.800 -0.506 0.000 2.428 348 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.202 348 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.202 348 G C -1.540 172.795 174.900 -0.943 0.000 1.247 348 G CA -1.074 43.387 45.100 -1.066 0.000 1.020 348 G HN -0.008 nan 8.290 nan 0.000 0.529 349 L N 1.072 122.043 121.223 -0.421 0.000 2.410 349 L HA 0.464 4.804 4.340 -0.001 0.000 0.273 349 L C 1.011 177.946 176.870 0.109 0.000 1.144 349 L CA -0.268 54.611 54.840 0.065 0.000 0.863 349 L CB 0.472 42.700 42.059 0.281 0.000 1.140 349 L HN 0.469 nan 8.230 nan 0.000 0.463 350 L N 7.014 128.336 121.223 0.164 0.000 2.485 350 L HA 0.227 4.566 4.340 -0.001 0.000 0.279 350 L C -0.232 176.692 176.870 0.090 0.000 1.124 350 L CA -0.139 54.760 54.840 0.098 0.000 0.888 350 L CB -0.002 42.102 42.059 0.075 0.000 1.217 350 L HN 0.512 nan 8.230 nan 0.000 0.464 351 V N 1.023 120.981 119.914 0.074 0.000 2.841 351 V HA 0.451 4.571 4.120 -0.001 0.000 0.310 351 V C -0.091 176.016 176.094 0.022 0.000 1.090 351 V CA -1.446 60.898 62.300 0.074 0.000 0.930 351 V CB 1.944 33.873 31.823 0.176 0.000 1.014 351 V HN 0.597 nan 8.190 nan 0.000 0.425 352 K N 2.516 122.916 120.400 0.001 0.000 2.511 352 K HA 0.401 4.721 4.320 -0.001 0.000 0.280 352 K C 1.224 177.829 176.600 0.009 0.000 1.008 352 K CA 1.113 57.395 56.287 -0.009 0.000 1.050 352 K CB 0.214 32.711 32.500 -0.005 0.000 0.889 352 K HN 1.745 nan 8.250 nan 0.000 0.484 353 G N 2.074 110.871 108.800 -0.005 0.000 2.148 353 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.254 353 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.254 353 G C 0.087 174.987 174.900 -0.001 0.000 0.981 353 G CA 0.610 45.708 45.100 -0.002 0.000 0.670 353 G HN 0.746 nan 8.290 nan 0.000 0.528 354 R N -0.619 119.881 120.500 0.000 0.000 2.615 354 R HA 0.677 5.016 4.340 -0.001 0.000 0.270 354 R C 1.549 177.832 176.300 -0.028 0.000 1.081 354 R CA 0.188 56.287 56.100 -0.002 0.000 1.154 354 R CB 0.600 30.906 30.300 0.010 0.000 1.063 354 R HN 0.030 nan 8.270 nan 0.000 0.519 355 K N 2.363 122.740 120.400 -0.039 0.000 2.002 355 K HA -0.019 4.300 4.320 -0.001 0.000 0.209 355 K C 0.433 176.962 176.600 -0.118 0.000 1.048 355 K CA 1.641 57.887 56.287 -0.068 0.000 0.930 355 K CB -0.599 31.861 32.500 -0.066 0.000 0.714 355 K HN 0.729 nan 8.250 nan 0.000 0.438 356 A N 1.915 124.635 122.820 -0.167 0.000 2.492 356 A HA 0.136 4.456 4.320 -0.001 0.000 0.236 356 A C -0.431 177.056 177.584 -0.160 0.000 1.078 356 A CA -0.107 51.746 52.037 -0.307 0.000 0.773 356 A CB -0.023 18.716 19.000 -0.435 0.000 1.023 356 A HN 0.340 nan 8.150 nan 0.000 0.504 357 K N 0.789 121.095 120.400 -0.157 0.000 2.144 357 K HA 0.591 4.910 4.320 -0.001 0.000 0.270 357 K C -1.048 175.549 176.600 -0.004 0.000 1.005 357 K CA -0.191 56.058 56.287 -0.065 0.000 0.932 357 K CB 0.624 33.090 32.500 -0.056 0.000 1.021 357 K HN 0.383 nan 8.250 nan 0.000 0.462 358 I N 1.273 121.839 120.570 -0.006 0.000 2.693 358 I HA 0.202 4.371 4.170 -0.001 0.000 0.303 358 I C 0.312 176.427 176.117 -0.003 0.000 1.025 358 I CA -0.387 60.917 61.300 0.007 0.000 1.086 358 I CB 1.786 39.776 38.000 -0.017 0.000 1.268 358 I HN 0.751 nan 8.210 nan 0.000 0.440 359 D N 1.563 121.966 120.400 0.004 0.000 2.621 359 D HA 0.186 4.826 4.640 -0.001 0.000 0.255 359 D C 0.985 177.241 176.300 -0.073 0.000 1.122 359 D CA -0.319 53.676 54.000 -0.008 0.000 1.096 359 D CB 0.985 41.815 40.800 0.050 0.000 1.282 359 D HN 0.404 nan 8.370 nan 0.000 0.619 360 S N -0.915 114.698 115.700 -0.145 0.000 2.374 360 S HA -0.265 4.204 4.470 -0.001 0.000 0.227 360 S C 1.789 176.151 174.600 -0.397 0.000 1.037 360 S CA 1.244 59.250 58.200 -0.324 0.000 1.024 360 S CB -0.871 62.024 63.200 -0.508 0.000 0.861 360 S HN 0.540 nan 8.310 nan 0.000 0.456 361 Y N 1.271 121.437 120.300 -0.224 0.000 2.457 361 Y HA 0.166 4.715 4.550 -0.001 0.000 0.292 361 Y C 2.701 178.527 175.900 -0.123 0.000 1.125 361 Y CA 0.919 58.872 58.100 -0.244 0.000 1.254 361 Y CB -0.244 37.915 38.460 -0.503 0.000 1.012 361 Y HN 0.415 nan 8.280 nan 0.000 0.555 362 Q N -0.486 119.340 119.800 0.043 0.000 2.408 362 Q HA -0.073 4.267 4.340 -0.001 0.000 0.205 362 Q C 1.815 177.788 176.000 -0.045 0.000 0.919 362 Q CA 0.080 55.930 55.803 0.079 0.000 0.932 362 Q CB 0.185 28.961 28.738 0.064 0.000 1.058 362 Q HN 0.286 nan 8.270 nan 0.000 0.517 363 E N 1.361 121.486 120.200 -0.124 0.000 2.097 363 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 363 E C -0.853 175.589 176.600 -0.264 0.000 1.000 363 E CA 1.447 57.743 56.400 -0.172 0.000 0.804 363 E CB -0.889 28.712 29.700 -0.166 0.000 0.740 363 E HN 0.294 nan 8.360 nan 0.000 0.454 364 P HA -0.096 nan 4.420 nan 0.000 0.228 364 P C 0.468 177.339 177.300 -0.716 0.000 1.151 364 P CA 1.074 63.811 63.100 -0.605 0.000 0.770 364 P CB -0.249 30.944 31.700 -0.845 0.000 0.786 365 F N -2.455 117.364 119.950 -0.218 0.000 2.683 365 F HA 0.205 4.731 4.527 -0.001 0.000 0.306 365 F C 0.439 175.680 175.800 -0.931 0.000 1.102 365 F CA -0.260 57.492 58.000 -0.413 0.000 1.244 365 F CB 0.106 39.006 39.000 -0.167 0.000 1.029 365 F HN -0.365 nan 8.300 nan 0.000 0.545 366 T N 1.782 115.963 114.554 -0.623 0.000 2.753 366 T HA 0.310 4.660 4.350 -0.001 0.000 0.297 366 T C -0.346 174.004 174.700 -0.584 0.000 0.981 366 T CA -0.335 61.460 62.100 -0.508 0.000 0.956 366 T CB 0.262 69.002 68.868 -0.213 0.000 0.936 366 T HN 0.081 nan 8.240 nan 0.000 0.463 367 H N 0.582 119.487 119.070 -0.275 0.000 2.676 367 H HA 0.436 4.992 4.556 -0.001 0.000 0.352 367 H C 0.204 175.488 175.328 -0.074 0.000 1.193 367 H CA -1.161 54.731 56.048 -0.260 0.000 1.243 367 H CB 0.895 30.336 29.762 -0.534 0.000 1.751 367 H HN 0.455 nan 8.280 nan 0.000 0.567 368 S N 0.703 116.479 115.700 0.127 0.000 2.596 368 S HA 0.189 4.659 4.470 -0.001 0.000 0.298 368 S C 0.745 175.479 174.600 0.223 0.000 1.255 368 S CA -0.376 57.901 58.200 0.128 0.000 1.083 368 S CB -0.024 63.238 63.200 0.103 0.000 0.837 368 S HN 0.748 nan 8.310 nan 0.000 0.499 369 A N 5.656 128.597 122.820 0.201 0.000 2.587 369 A HA 0.311 4.631 4.320 -0.001 0.000 0.233 369 A C -1.017 176.712 177.584 0.242 0.000 1.049 369 A CA -0.773 51.415 52.037 0.252 0.000 0.754 369 A CB -0.604 18.491 19.000 0.159 0.000 0.977 369 A HN 0.637 nan 8.150 nan 0.000 0.509 370 P HA 0.078 nan 4.420 nan 0.000 0.275 370 P C 0.855 178.198 177.300 0.072 0.000 1.270 370 P CA -0.171 63.006 63.100 0.128 0.000 0.791 370 P CB 0.392 32.084 31.700 -0.013 0.000 1.089 371 E N 0.032 120.255 120.200 0.038 0.000 2.147 371 E HA -0.133 4.216 4.350 -0.001 0.000 0.199 371 E C 0.008 176.621 176.600 0.022 0.000 1.005 371 E CA 1.307 57.723 56.400 0.026 0.000 0.810 371 E CB -0.605 29.100 29.700 0.009 0.000 0.736 371 E HN 0.449 nan 8.360 nan 0.000 0.460 372 S N 0.182 115.888 115.700 0.010 0.000 2.542 372 S HA 0.595 5.064 4.470 -0.001 0.000 0.293 372 S C -0.578 174.034 174.600 0.021 0.000 1.089 372 S CA -1.025 57.182 58.200 0.013 0.000 0.961 372 S CB 1.816 65.015 63.200 -0.003 0.000 1.062 372 S HN 0.113 nan 8.310 nan 0.000 0.483 373 I N 3.644 124.238 120.570 0.040 0.000 2.304 373 I HA 0.380 4.550 4.170 -0.001 0.000 0.291 373 I C -2.166 173.994 176.117 0.072 0.000 1.018 373 I CA -2.253 59.085 61.300 0.063 0.000 1.260 373 I CB 0.927 38.970 38.000 0.073 0.000 1.390 373 I HN 0.474 nan 8.210 nan 0.000 0.475 374 P HA 0.093 nan 4.420 nan 0.000 0.267 374 P C -0.445 176.979 177.300 0.207 0.000 1.205 374 P CA 0.047 63.224 63.100 0.128 0.000 0.765 374 P CB 1.130 32.921 31.700 0.152 0.000 0.828 375 D N 0.689 121.189 120.400 0.167 0.000 2.201 375 D HA -0.020 4.619 4.640 -0.001 0.000 0.209 375 D C 1.024 177.499 176.300 0.291 0.000 0.961 375 D CA 1.384 55.494 54.000 0.184 0.000 0.861 375 D CB 0.212 41.082 40.800 0.118 0.000 0.997 375 D HN 0.518 nan 8.370 nan 0.000 0.486 376 T N -3.377 111.317 114.554 0.233 0.000 2.930 376 T HA 0.250 4.599 4.350 -0.001 0.000 0.290 376 T C 0.761 175.450 174.700 -0.017 0.000 1.052 376 T CA -0.792 61.437 62.100 0.215 0.000 1.017 376 T CB 1.060 70.001 68.868 0.120 0.000 1.137 376 T HN -0.121 nan 8.240 nan 0.000 0.511 377 F N 0.664 120.344 119.950 -0.451 0.000 2.250 377 F HA 0.017 4.544 4.527 -0.001 0.000 0.301 377 F C 2.381 177.967 175.800 -0.358 0.000 1.077 377 F CA 1.899 59.442 58.000 -0.761 0.000 1.348 377 F CB -0.089 38.549 39.000 -0.604 0.000 1.040 377 F HN 0.905 nan 8.300 nan 0.000 0.509 378 E N -0.103 120.044 120.200 -0.089 0.000 2.106 378 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 378 E C 1.596 178.095 176.600 -0.168 0.000 0.984 378 E CA 1.568 57.905 56.400 -0.106 0.000 0.806 378 E CB -0.114 29.569 29.700 -0.028 0.000 0.750 378 E HN 0.356 nan 8.360 nan 0.000 0.458 379 D N 0.582 120.904 120.400 -0.131 0.000 2.117 379 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 379 D C 1.823 178.015 176.300 -0.181 0.000 0.987 379 D CA 1.425 55.362 54.000 -0.105 0.000 0.829 379 D CB -0.371 40.416 40.800 -0.021 0.000 0.961 379 D HN 0.315 nan 8.370 nan 0.000 0.460 380 A N 0.536 123.185 122.820 -0.286 0.000 1.858 380 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 380 A C 2.438 179.758 177.584 -0.441 0.000 1.190 380 A CA 1.440 53.250 52.037 -0.378 0.000 0.617 380 A CB -0.920 17.726 19.000 -0.590 0.000 0.827 380 A HN 0.147 nan 8.150 nan 0.000 0.443 381 V N 1.001 120.604 119.914 -0.519 0.000 2.568 381 V HA -0.268 3.852 4.120 -0.001 0.000 0.253 381 V C 1.996 177.927 176.094 -0.272 0.000 1.072 381 V CA 2.228 64.284 62.300 -0.406 0.000 1.084 381 V CB -1.053 30.555 31.823 -0.358 0.000 0.676 381 V HN 0.603 nan 8.190 nan 0.000 0.469 382 N N -0.321 118.244 118.700 -0.226 0.000 2.368 382 N HA 0.129 4.869 4.740 -0.001 0.000 0.176 382 N C 1.644 177.058 175.510 -0.161 0.000 1.021 382 N CA 0.862 53.814 53.050 -0.165 0.000 0.888 382 N CB -0.113 38.299 38.487 -0.124 0.000 0.995 382 N HN 0.418 nan 8.380 nan 0.000 0.437 383 I N 0.079 120.539 120.570 -0.184 0.000 2.277 383 I HA -0.111 4.058 4.170 -0.001 0.000 0.243 383 I C 1.544 177.518 176.117 -0.238 0.000 1.094 383 I CA 0.688 61.882 61.300 -0.177 0.000 1.393 383 I CB -0.014 37.884 38.000 -0.169 0.000 1.078 383 I HN 0.036 nan 8.210 nan 0.000 0.417 384 L N 0.647 121.671 121.223 -0.330 0.000 2.131 384 L HA -0.011 4.328 4.340 -0.001 0.000 0.206 384 L C 0.838 177.539 176.870 -0.280 0.000 1.087 384 L CA 1.231 55.823 54.840 -0.414 0.000 0.767 384 L CB -0.974 40.726 42.059 -0.598 0.000 0.917 384 L HN 0.318 nan 8.230 nan 0.000 0.441 385 K N -0.134 120.122 120.400 -0.241 0.000 3.393 385 K HA -0.136 4.183 4.320 -0.001 0.000 0.272 385 K C -2.224 174.277 176.600 -0.164 0.000 1.004 385 K CA 0.006 56.185 56.287 -0.180 0.000 0.764 385 K CB -1.648 30.771 32.500 -0.136 0.000 1.373 385 K HN 0.316 nan 8.250 nan 0.000 0.458 386 P HA 0.041 nan 4.420 nan 0.000 0.276 386 P C 0.707 177.917 177.300 -0.150 0.000 1.244 386 P CA -0.249 62.761 63.100 -0.149 0.000 0.801 386 P CB 1.373 32.979 31.700 -0.157 0.000 1.006 387 S N -0.126 115.483 115.700 -0.151 0.000 2.458 387 S HA 0.071 4.541 4.470 -0.001 0.000 0.223 387 S C 0.580 175.064 174.600 -0.193 0.000 1.019 387 S CA 0.487 58.578 58.200 -0.182 0.000 0.937 387 S CB -0.568 62.479 63.200 -0.254 0.000 0.788 387 S HN 0.523 nan 8.310 nan 0.000 0.511 388 T N 1.857 116.293 114.554 -0.197 0.000 2.893 388 T HA 0.684 5.033 4.350 -0.001 0.000 0.293 388 T C -1.496 173.072 174.700 -0.220 0.000 1.027 388 T CA -0.402 61.562 62.100 -0.227 0.000 0.988 388 T CB 1.822 70.519 68.868 -0.286 0.000 1.043 388 T HN 0.142 nan 8.240 nan 0.000 0.461 389 I N 3.004 123.457 120.570 -0.194 0.000 2.439 389 I HA 0.475 4.644 4.170 -0.001 0.000 0.285 389 I C -1.094 175.031 176.117 0.015 0.000 1.021 389 I CA -0.789 60.444 61.300 -0.111 0.000 1.091 389 I CB 1.056 38.919 38.000 -0.229 0.000 1.242 389 I HN 0.595 nan 8.210 nan 0.000 0.439 390 I N 7.045 127.611 120.570 -0.007 0.000 2.390 390 I HA 0.409 4.579 4.170 -0.001 0.000 0.283 390 I C 0.587 176.895 176.117 0.317 0.000 1.016 390 I CA -0.536 60.809 61.300 0.075 0.000 1.151 390 I CB 1.370 39.148 38.000 -0.369 0.000 1.293 390 I HN 0.630 nan 8.210 nan 0.000 0.458 391 G N 4.311 113.301 108.800 0.316 0.000 2.339 391 G HA2 0.433 4.393 3.960 -0.001 0.000 0.287 391 G HA3 0.433 4.393 3.960 -0.001 0.000 0.287 391 G C -0.201 174.676 174.900 -0.038 0.000 1.163 391 G CA -0.183 44.831 45.100 -0.143 0.000 0.872 391 G HN 0.442 nan 8.290 nan 0.000 0.464 392 V N 1.999 121.909 119.914 -0.006 0.000 4.475 392 V HA 0.365 4.484 4.120 -0.001 0.000 0.718 392 V C 1.034 177.138 176.094 0.017 0.000 2.112 392 V CA 0.493 62.819 62.300 0.042 0.000 3.229 392 V CB 0.110 32.028 31.823 0.157 0.000 1.020 392 V HN 0.941 nan 8.190 nan 0.000 0.655 393 A N 0.033 122.824 122.820 -0.048 0.000 2.044 393 A HA 0.546 4.866 4.320 -0.001 0.000 0.213 393 A C 1.946 179.503 177.584 -0.044 0.000 1.169 393 A CA 1.027 53.042 52.037 -0.038 0.000 0.724 393 A CB -0.165 18.796 19.000 -0.064 0.000 0.840 393 A HN 1.847 nan 8.150 nan 0.000 0.463 394 G N -1.619 107.145 108.800 -0.061 0.000 2.176 394 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.252 394 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.252 394 G C 0.738 175.608 174.900 -0.050 0.000 1.024 394 G CA 0.635 45.706 45.100 -0.049 0.000 0.755 394 G HN 1.500 nan 8.290 nan 0.000 0.507 395 A N -0.930 121.850 122.820 -0.066 0.000 2.390 395 A HA 0.731 5.050 4.320 -0.001 0.000 0.232 395 A C 1.928 179.482 177.584 -0.051 0.000 1.233 395 A CA 1.494 53.499 52.037 -0.054 0.000 0.907 395 A CB 0.076 19.044 19.000 -0.052 0.000 0.967 395 A HN 2.581 nan 8.150 nan 0.000 0.512 396 G N -0.128 108.636 108.800 -0.060 0.000 2.428 396 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.202 396 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.202 396 G C -0.688 174.176 174.900 -0.061 0.000 1.247 396 G CA -0.819 44.257 45.100 -0.041 0.000 1.020 396 G HN 0.259 nan 8.290 nan 0.000 0.529 397 R N 1.176 121.660 120.500 -0.027 0.000 3.268 397 R HA 0.226 4.565 4.340 -0.001 0.000 0.217 397 R C 0.870 177.161 176.300 -0.015 0.000 1.568 397 R CA -0.368 55.722 56.100 -0.016 0.000 1.322 397 R CB -0.159 30.153 30.300 0.019 0.000 1.280 397 R HN 0.321 nan 8.270 nan 0.000 0.667 398 L N 0.462 121.637 121.223 -0.081 0.000 2.509 398 L HA 0.160 4.500 4.340 -0.001 0.000 0.222 398 L C 0.869 177.813 176.870 0.125 0.000 1.123 398 L CA 0.790 55.601 54.840 -0.049 0.000 0.856 398 L CB -0.360 41.595 42.059 -0.173 0.000 0.985 398 L HN 0.370 nan 8.230 nan 0.000 0.456 399 F N 2.012 121.908 119.950 -0.091 0.000 2.541 399 F HA 0.088 4.614 4.527 -0.001 0.000 0.351 399 F C 1.118 176.906 175.800 -0.019 0.000 1.209 399 F CA -0.881 57.092 58.000 -0.045 0.000 1.277 399 F CB 0.247 39.237 39.000 -0.016 0.000 1.632 399 F HN 0.034 nan 8.300 nan 0.000 0.619 400 T N -0.504 114.144 114.554 0.157 0.000 2.856 400 T HA 0.065 4.414 4.350 -0.001 0.000 0.306 400 T C -1.709 173.017 174.700 0.044 0.000 1.062 400 T CA -1.554 60.593 62.100 0.079 0.000 1.083 400 T CB 1.232 70.135 68.868 0.059 0.000 0.984 400 T HN 0.137 nan 8.240 nan 0.000 0.542 401 P HA -0.115 nan 4.420 nan 0.000 0.217 401 P C 0.728 178.018 177.300 -0.017 0.000 1.151 401 P CA 1.266 64.361 63.100 -0.008 0.000 0.849 401 P CB -0.078 31.616 31.700 -0.010 0.000 0.787 402 D N -1.319 119.076 120.400 -0.008 0.000 2.144 402 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 402 D C 1.945 178.225 176.300 -0.033 0.000 0.978 402 D CA 0.701 54.690 54.000 -0.018 0.000 0.833 402 D CB -1.014 39.781 40.800 -0.009 0.000 0.961 402 D HN -0.046 nan 8.370 nan 0.000 0.470 403 V N 1.213 121.117 119.914 -0.017 0.000 2.332 403 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 403 V C 2.241 178.274 176.094 -0.101 0.000 1.055 403 V CA 1.212 63.486 62.300 -0.043 0.000 1.038 403 V CB -0.375 31.457 31.823 0.015 0.000 0.651 403 V HN 0.270 nan 8.190 nan 0.000 0.450 404 I N -0.550 119.972 120.570 -0.081 0.000 2.163 404 I HA -0.208 3.961 4.170 -0.001 0.000 0.240 404 I C 2.653 178.716 176.117 -0.090 0.000 1.081 404 I CA 1.573 62.813 61.300 -0.099 0.000 1.353 404 I CB -0.832 37.120 38.000 -0.079 0.000 1.054 404 I HN 0.214 nan 8.210 nan 0.000 0.407 405 R N 1.204 121.663 120.500 -0.068 0.000 2.120 405 R HA -0.008 4.332 4.340 -0.001 0.000 0.234 405 R C 1.381 177.640 176.300 -0.069 0.000 1.123 405 R CA 0.872 56.936 56.100 -0.061 0.000 0.975 405 R CB -0.302 29.971 30.300 -0.045 0.000 0.866 405 R HN 0.379 nan 8.270 nan 0.000 0.446 409 S N 0.128 115.789 115.700 -0.065 0.000 2.425 409 S HA 0.092 4.562 4.470 -0.001 0.000 0.225 409 S C 1.815 176.378 174.600 -0.061 0.000 1.024 409 S CA 1.266 59.432 58.200 -0.056 0.000 0.951 409 S CB -0.434 62.733 63.200 -0.055 0.000 0.796 409 S HN 0.450 nan 8.310 nan 0.000 0.498 410 I N 1.664 122.188 120.570 -0.076 0.000 2.406 410 I HA 0.048 4.218 4.170 -0.001 0.000 0.249 410 I C 0.386 176.458 176.117 -0.076 0.000 1.122 410 I CA 0.519 61.771 61.300 -0.081 0.000 1.431 410 I CB -0.161 37.776 38.000 -0.104 0.000 1.087 410 I HN 0.328 nan 8.210 nan 0.000 0.424 411 N N 0.276 118.930 118.700 -0.077 0.000 2.265 411 N HA 0.134 4.873 4.740 -0.001 0.000 0.300 411 N C 0.414 175.890 175.510 -0.056 0.000 1.148 411 N CA -0.498 52.509 53.050 -0.071 0.000 0.772 411 N CB 2.271 40.706 38.487 -0.087 0.000 1.434 411 N HN -0.095 nan 8.380 nan 0.000 0.481 412 E N 0.815 120.988 120.200 -0.045 0.000 2.046 412 E HA -0.004 4.346 4.350 -0.001 0.000 0.190 412 E C -0.117 176.465 176.600 -0.030 0.000 0.982 412 E CA 1.289 57.670 56.400 -0.031 0.000 0.800 412 E CB 0.354 30.041 29.700 -0.021 0.000 0.756 412 E HN 0.368 nan 8.360 nan 0.000 0.449 413 R N 1.131 121.611 120.500 -0.034 0.000 2.477 413 R HA 0.331 4.671 4.340 -0.001 0.000 0.285 413 R C -2.353 173.920 176.300 -0.045 0.000 1.415 413 R CA -2.146 53.937 56.100 -0.028 0.000 1.446 413 R CB 0.684 30.978 30.300 -0.010 0.000 1.110 413 R HN 0.087 nan 8.270 nan 0.000 0.590 414 P HA 0.113 nan 4.420 nan 0.000 0.272 414 P C -0.138 177.138 177.300 -0.040 0.000 1.223 414 P CA -0.266 62.791 63.100 -0.072 0.000 0.784 414 P CB 1.215 32.863 31.700 -0.086 0.000 0.923 415 V N 4.333 124.216 119.914 -0.052 0.000 2.370 415 V HA 0.349 4.469 4.120 -0.001 0.000 0.283 415 V C 0.440 176.567 176.094 0.055 0.000 1.023 415 V CA -0.401 61.907 62.300 0.014 0.000 0.857 415 V CB 0.836 32.609 31.823 -0.083 0.000 0.985 415 V HN 0.358 nan 8.190 nan 0.000 0.443 416 I N 5.467 126.177 120.570 0.233 0.000 2.410 416 I HA 0.467 4.637 4.170 -0.001 0.000 0.286 416 I C -1.232 175.193 176.117 0.514 0.000 1.009 416 I CA -0.299 61.181 61.300 0.299 0.000 1.111 416 I CB 1.607 39.758 38.000 0.252 0.000 1.262 416 I HN 0.357 nan 8.210 nan 0.000 0.443 417 F N 4.754 124.761 119.950 0.094 0.000 2.403 417 F HA 0.529 5.056 4.527 -0.001 0.000 0.355 417 F C 0.458 176.323 175.800 0.107 0.000 1.119 417 F CA -1.261 56.734 58.000 -0.008 0.000 1.007 417 F CB 1.911 40.916 39.000 0.009 0.000 1.194 417 F HN 0.445 nan 8.300 nan 0.000 0.443 418 A N 5.600 128.450 122.820 0.050 0.000 2.838 418 A HA 0.534 4.854 4.320 -0.001 0.000 0.337 418 A C 0.511 178.095 177.584 -0.001 0.000 1.383 418 A CA -0.247 51.815 52.037 0.041 0.000 0.985 418 A CB -0.354 18.779 19.000 0.222 0.000 1.157 418 A HN 0.863 nan 8.150 nan 0.000 0.497 419 L N 0.927 122.159 121.223 0.015 0.000 2.509 419 L HA 0.040 4.380 4.340 -0.001 0.000 0.222 419 L C 0.799 177.679 176.870 0.017 0.000 1.123 419 L CA 0.096 54.954 54.840 0.029 0.000 0.856 419 L CB -0.128 41.993 42.059 0.103 0.000 0.985 419 L HN 0.559 nan 8.230 nan 0.000 0.456 420 S N 1.092 116.784 115.700 -0.014 0.000 2.560 420 S HA 0.173 4.643 4.470 -0.001 0.000 0.284 420 S C -0.029 174.558 174.600 -0.022 0.000 1.327 420 S CA -0.460 57.726 58.200 -0.023 0.000 1.055 420 S CB 0.467 63.633 63.200 -0.056 0.000 0.868 420 S HN 0.219 nan 8.310 nan 0.000 0.506 421 N N 2.276 120.957 118.700 -0.032 0.000 2.362 421 N HA 0.595 5.335 4.740 -0.001 0.000 0.299 421 N C -2.833 172.642 175.510 -0.058 0.000 1.170 421 N CA -1.774 51.242 53.050 -0.056 0.000 0.825 421 N CB 1.268 39.708 38.487 -0.079 0.000 1.299 421 N HN 0.261 nan 8.380 nan 0.000 0.502 422 P HA 0.292 nan 4.420 nan 0.000 0.302 422 P C 0.654 177.912 177.300 -0.069 0.000 1.307 422 P CA -0.148 62.900 63.100 -0.086 0.000 0.754 422 P CB 0.190 31.837 31.700 -0.089 0.000 1.298 423 T N -0.260 114.236 114.554 -0.097 0.000 2.680 423 T HA -0.272 4.078 4.350 -0.001 0.000 0.268 423 T C 1.756 176.462 174.700 0.009 0.000 1.033 423 T CA 2.490 64.540 62.100 -0.084 0.000 1.152 423 T CB -1.193 67.592 68.868 -0.137 0.000 0.859 423 T HN 0.493 nan 8.240 nan 0.000 0.452 424 A N 0.547 123.365 122.820 -0.003 0.000 2.070 424 A HA -0.082 4.238 4.320 -0.001 0.000 0.220 424 A C 2.241 179.830 177.584 0.008 0.000 1.159 424 A CA 1.222 53.267 52.037 0.014 0.000 0.656 424 A CB -0.394 18.607 19.000 0.001 0.000 0.800 424 A HN 0.327 nan 8.150 nan 0.000 0.453 425 Q N -0.537 119.259 119.800 -0.007 0.000 2.398 425 Q HA 0.392 4.731 4.340 -0.001 0.000 0.204 425 Q C 0.916 176.900 176.000 -0.026 0.000 0.932 425 Q CA 0.565 56.355 55.803 -0.021 0.000 0.916 425 Q CB -0.423 28.295 28.738 -0.032 0.000 1.024 425 Q HN 0.590 nan 8.270 nan 0.000 0.504 426 A N 0.710 123.537 122.820 0.012 0.000 2.561 426 A HA -0.033 4.286 4.320 -0.001 0.000 0.234 426 A C 0.791 178.366 177.584 -0.015 0.000 1.055 426 A CA 0.042 52.102 52.037 0.039 0.000 0.756 426 A CB 0.277 19.393 19.000 0.194 0.000 0.986 426 A HN 0.202 nan 8.150 nan 0.000 0.505 427 E N -0.178 119.941 120.200 -0.136 0.000 2.204 427 E HA 0.012 4.362 4.350 -0.001 0.000 0.195 427 E C 0.641 177.216 176.600 -0.042 0.000 0.990 427 E CA 1.613 57.834 56.400 -0.298 0.000 0.821 427 E CB -0.288 28.796 29.700 -1.027 0.000 0.750 427 E HN 0.961 nan 8.360 nan 0.000 0.477 428 C N -3.157 116.196 119.300 0.088 0.000 3.216 428 C HA 0.614 5.074 4.460 -0.001 0.000 0.346 428 C C -0.238 174.762 174.990 0.016 0.000 1.384 428 C CA -0.601 58.469 59.018 0.088 0.000 1.208 428 C CB 0.951 28.774 27.740 0.139 0.000 1.483 428 C HN 0.231 nan 8.230 nan 0.000 0.453 429 T N -0.672 113.724 114.554 -0.262 0.000 2.948 429 T HA 0.709 5.058 4.350 -0.001 0.000 0.285 429 T C 1.159 175.212 174.700 -1.078 0.000 1.019 429 T CA 0.220 61.807 62.100 -0.854 0.000 1.013 429 T CB 1.488 69.998 68.868 -0.596 0.000 1.117 429 T HN 2.226 nan 8.240 nan 0.000 0.533 430 A N 0.499 122.465 122.820 -1.424 0.000 1.865 430 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 430 A C 2.221 179.448 177.584 -0.596 0.000 1.191 430 A CA 2.185 53.533 52.037 -1.148 0.000 0.623 430 A CB -1.440 17.350 19.000 -0.350 0.000 0.826 430 A HN 1.078 nan 8.150 nan 0.000 0.444 431 E N 0.070 120.059 120.200 -0.352 0.000 2.108 431 E HA -0.281 4.069 4.350 -0.001 0.000 0.203 431 E C 1.836 178.328 176.600 -0.181 0.000 1.022 431 E CA 2.164 58.472 56.400 -0.154 0.000 0.823 431 E CB -0.214 29.421 29.700 -0.109 0.000 0.744 431 E HN 0.777 nan 8.360 nan 0.000 0.456 432 E N -0.231 119.807 120.200 -0.271 0.000 2.072 432 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 432 E C 2.084 178.523 176.600 -0.268 0.000 0.982 432 E CA 0.721 56.995 56.400 -0.209 0.000 0.803 432 E CB -0.180 29.419 29.700 -0.167 0.000 0.755 432 E HN 0.396 nan 8.360 nan 0.000 0.453 433 A N 1.042 123.569 122.820 -0.488 0.000 1.841 433 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 433 A C 1.974 179.272 177.584 -0.476 0.000 1.199 433 A CA 1.494 53.187 52.037 -0.573 0.000 0.621 433 A CB -1.117 17.196 19.000 -1.144 0.000 0.835 433 A HN 0.285 nan 8.150 nan 0.000 0.445 434 Y N 0.832 120.914 120.300 -0.363 0.000 2.114 434 Y HA -0.231 4.319 4.550 -0.001 0.000 0.284 434 Y C 3.267 179.044 175.900 -0.206 0.000 1.143 434 Y CA 1.964 59.870 58.100 -0.324 0.000 1.135 434 Y CB -0.814 37.458 38.460 -0.315 0.000 0.980 434 Y HN 0.520 nan 8.280 nan 0.000 0.499 435 T N -1.549 113.018 114.554 0.021 0.000 2.746 435 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 435 T C 1.720 176.404 174.700 -0.026 0.000 1.039 435 T CA 1.138 63.244 62.100 0.010 0.000 1.142 435 T CB -0.640 68.231 68.868 0.005 0.000 0.866 435 T HN 0.069 nan 8.240 nan 0.000 0.444 436 L N 2.481 123.665 121.223 -0.064 0.000 2.275 436 L HA 0.125 4.464 4.340 -0.001 0.000 0.215 436 L C 2.629 179.461 176.870 -0.064 0.000 1.119 436 L CA 1.820 56.622 54.840 -0.063 0.000 0.790 436 L CB -1.063 40.949 42.059 -0.079 0.000 0.919 436 L HN 0.711 nan 8.230 nan 0.000 0.443 437 T N -4.708 109.798 114.554 -0.079 0.000 3.054 437 T HA 0.113 4.462 4.350 -0.001 0.000 0.255 437 T C 0.253 174.923 174.700 -0.050 0.000 1.035 437 T CA -0.170 61.886 62.100 -0.074 0.000 0.941 437 T CB 0.105 68.911 68.868 -0.104 0.000 1.026 437 T HN 0.276 nan 8.240 nan 0.000 0.533 438 E N 0.852 121.034 120.200 -0.030 0.000 2.287 438 E HA -0.187 4.162 4.350 -0.001 0.000 0.229 438 E C 1.038 177.638 176.600 0.001 0.000 1.194 438 E CA 0.660 57.063 56.400 0.005 0.000 0.704 438 E CB -2.628 27.077 29.700 0.009 0.000 1.216 438 E HN 1.107 nan 8.360 nan 0.000 0.381 439 G N 0.184 108.939 108.800 -0.075 0.000 2.200 439 G HA2 -0.451 3.508 3.960 -0.001 0.000 0.267 439 G HA3 -0.451 3.508 3.960 -0.001 0.000 0.267 439 G C 1.155 175.910 174.900 -0.242 0.000 0.993 439 G CA 1.161 46.047 45.100 -0.356 0.000 0.701 439 G HN 0.475 nan 8.290 nan 0.000 0.524 440 R N -0.340 120.099 120.500 -0.102 0.000 2.066 440 R HA 0.110 4.449 4.340 -0.001 0.000 0.224 440 R C 2.530 178.800 176.300 -0.050 0.000 1.122 440 R CA 0.915 56.986 56.100 -0.048 0.000 0.974 440 R CB -0.822 29.459 30.300 -0.030 0.000 0.871 440 R HN 0.893 nan 8.270 nan 0.000 0.435 441 C N 0.946 120.198 119.300 -0.080 0.000 2.867 441 C HA 0.146 4.605 4.460 -0.001 0.000 0.385 441 C C 0.488 175.476 174.990 -0.005 0.000 1.270 441 C CA -0.738 58.240 59.018 -0.067 0.000 2.000 441 C CB -0.448 27.207 27.740 -0.143 0.000 2.664 441 C HN 0.304 nan 8.230 nan 0.000 0.730 442 L N 2.313 123.568 121.223 0.054 0.000 2.388 442 L HA 0.477 4.817 4.340 -0.001 0.000 0.267 442 L C -0.286 176.702 176.870 0.197 0.000 0.995 442 L CA -0.072 54.852 54.840 0.140 0.000 0.864 442 L CB 0.650 42.787 42.059 0.130 0.000 1.216 442 L HN 0.809 nan 8.230 nan 0.000 0.430 443 F N 3.231 123.151 119.950 -0.051 0.000 2.432 443 F HA 0.844 5.371 4.527 -0.001 0.000 0.329 443 F C -0.031 175.703 175.800 -0.110 0.000 1.076 443 F CA -0.457 57.463 58.000 -0.134 0.000 1.018 443 F CB 1.594 40.309 39.000 -0.475 0.000 1.201 443 F HN 0.394 nan 8.300 nan 0.000 0.489 444 A N 2.911 124.977 122.820 -1.256 0.000 2.517 444 A HA 0.651 4.970 4.320 -0.001 0.000 0.297 444 A C -1.337 175.487 177.584 -1.268 0.000 1.050 444 A CA -0.166 51.243 52.037 -1.045 0.000 0.694 444 A CB 1.185 19.421 19.000 -1.274 0.000 1.277 444 A HN 1.046 nan 8.150 nan 0.000 0.400 445 S N 0.372 115.718 115.700 -0.590 0.000 2.599 445 S HA 0.713 5.183 4.470 -0.001 0.000 0.287 445 S C 0.826 175.380 174.600 -0.076 0.000 1.105 445 S CA 0.014 58.085 58.200 -0.214 0.000 0.899 445 S CB 1.485 64.903 63.200 0.363 0.000 1.100 445 S HN 1.788 nan 8.310 nan 0.000 0.482 446 G N 0.632 109.420 108.800 -0.020 0.000 2.430 446 G HA2 0.211 4.171 3.960 -0.001 0.000 0.216 446 G HA3 0.211 4.171 3.960 -0.001 0.000 0.216 446 G C 0.401 175.286 174.900 -0.025 0.000 1.146 446 G CA 0.188 45.279 45.100 -0.014 0.000 0.793 446 G HN 0.677 nan 8.290 nan 0.000 0.537 447 S N 0.812 116.469 115.700 -0.073 0.000 2.638 447 S HA 0.542 5.011 4.470 -0.001 0.000 0.298 447 S C -2.570 171.869 174.600 -0.269 0.000 1.111 447 S CA -1.061 57.033 58.200 -0.176 0.000 1.027 447 S CB 2.220 65.263 63.200 -0.261 0.000 1.064 447 S HN 0.008 nan 8.310 nan 0.000 0.525 448 P HA 0.194 nan 4.420 nan 0.000 0.267 448 P C -1.230 175.885 177.300 -0.308 0.000 1.205 448 P CA 0.361 63.372 63.100 -0.147 0.000 0.765 448 P CB -0.037 31.626 31.700 -0.061 0.000 0.828 449 F N 1.238 121.272 119.950 0.139 0.000 2.561 449 F HA 0.456 4.983 4.527 -0.001 0.000 0.313 449 F C 1.131 177.017 175.800 0.144 0.000 1.126 449 F CA -0.776 57.315 58.000 0.152 0.000 0.918 449 F CB 2.255 41.388 39.000 0.220 0.000 1.199 449 F HN 0.293 nan 8.300 nan 0.000 0.444 450 G N 2.502 111.503 108.800 0.335 0.000 2.599 450 G HA2 0.487 4.447 3.960 -0.001 0.000 0.264 450 G HA3 0.487 4.447 3.960 -0.001 0.000 0.264 450 G C -2.787 172.231 174.900 0.197 0.000 1.200 450 G CA -1.362 43.867 45.100 0.213 0.000 0.896 450 G HN 0.276 nan 8.290 nan 0.000 0.536 451 P HA 0.210 nan 4.420 nan 0.000 0.267 451 P C -0.339 176.999 177.300 0.064 0.000 1.200 451 P CA -0.229 62.924 63.100 0.088 0.000 0.772 451 P CB 1.236 32.963 31.700 0.045 0.000 0.855 452 V N 2.940 122.872 119.914 0.030 0.000 2.407 452 V HA 0.389 4.508 4.120 -0.001 0.000 0.291 452 V C -0.572 175.526 176.094 0.006 0.000 1.018 452 V CA -0.760 61.562 62.300 0.036 0.000 0.842 452 V CB 1.126 33.000 31.823 0.085 0.000 0.996 452 V HN 0.358 nan 8.190 nan 0.000 0.426 453 K N 7.273 127.673 120.400 -0.001 0.000 2.234 453 K HA 0.501 4.820 4.320 -0.001 0.000 0.277 453 K C -0.646 175.962 176.600 0.014 0.000 1.038 453 K CA -0.587 55.681 56.287 -0.032 0.000 0.888 453 K CB 1.131 33.607 32.500 -0.039 0.000 1.091 453 K HN 0.855 nan 8.250 nan 0.000 0.467 454 L N 2.685 123.928 121.223 0.034 0.000 2.475 454 L HA 0.114 4.453 4.340 -0.001 0.000 0.253 454 L C 2.148 179.034 176.870 0.027 0.000 1.198 454 L CA -0.325 54.557 54.840 0.069 0.000 0.814 454 L CB 0.595 42.738 42.059 0.141 0.000 1.134 454 L HN 0.808 nan 8.230 nan 0.000 0.478 455 T N -3.069 111.503 114.554 0.029 0.000 2.881 455 T HA -0.179 4.171 4.350 -0.001 0.000 0.270 455 T C 1.077 175.782 174.700 0.008 0.000 1.068 455 T CA 1.098 63.206 62.100 0.014 0.000 1.131 455 T CB -0.373 68.504 68.868 0.015 0.000 0.871 455 T HN 0.786 nan 8.240 nan 0.000 0.479 456 D N 1.321 121.731 120.400 0.017 0.000 2.332 456 D HA 0.173 4.813 4.640 -0.001 0.000 0.244 456 D C 1.646 177.938 176.300 -0.013 0.000 1.136 456 D CA 0.651 54.656 54.000 0.008 0.000 0.884 456 D CB -0.780 40.034 40.800 0.023 0.000 0.906 456 D HN 0.620 nan 8.370 nan 0.000 0.520 457 G N 0.749 109.533 108.800 -0.025 0.000 2.304 457 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.252 457 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.252 457 G C 0.558 175.390 174.900 -0.112 0.000 1.014 457 G CA 0.105 45.172 45.100 -0.055 0.000 0.619 457 G HN 0.506 nan 8.290 nan 0.000 0.525 458 R N 0.136 120.553 120.500 -0.138 0.000 2.538 458 R HA 0.417 4.757 4.340 -0.001 0.000 0.282 458 R C -0.090 175.924 176.300 -0.477 0.000 1.009 458 R CA 0.418 56.317 56.100 -0.334 0.000 1.063 458 R CB 0.792 30.907 30.300 -0.308 0.000 0.945 458 R HN 0.134 nan 8.270 nan 0.000 0.414 459 V N 5.970 125.513 119.914 -0.618 0.000 2.378 459 V HA 0.358 4.478 4.120 -0.001 0.000 0.288 459 V C -0.886 174.793 176.094 -0.691 0.000 1.016 459 V CA -0.529 61.477 62.300 -0.490 0.000 0.840 459 V CB 1.000 32.675 31.823 -0.246 0.000 0.994 459 V HN 0.512 nan 8.190 nan 0.000 0.431 460 F N 2.054 121.824 119.950 -0.299 0.000 2.436 460 F HA 0.536 5.062 4.527 -0.001 0.000 0.340 460 F C 0.786 176.417 175.800 -0.282 0.000 1.113 460 F CA -0.608 57.133 58.000 -0.430 0.000 1.022 460 F CB 1.881 40.226 39.000 -1.092 0.000 1.128 460 F HN 0.286 nan 8.300 nan 0.000 0.466 461 T N 4.894 119.480 114.554 0.054 0.000 2.929 461 T HA 0.285 4.634 4.350 -0.001 0.000 0.331 461 T C -2.571 172.279 174.700 0.249 0.000 1.120 461 T CA -1.549 60.627 62.100 0.127 0.000 0.973 461 T CB 0.475 69.402 68.868 0.099 0.000 1.036 461 T HN 0.208 nan 8.240 nan 0.000 0.502 462 P HA 0.252 nan 4.420 nan 0.000 0.269 462 P C 0.303 177.828 177.300 0.375 0.000 1.215 462 P CA -0.119 63.294 63.100 0.522 0.000 0.780 462 P CB 0.741 32.868 31.700 0.711 0.000 0.898 463 G N 1.190 110.192 108.800 0.336 0.000 2.434 463 G HA2 0.316 4.276 3.960 -0.001 0.000 0.330 463 G HA3 0.316 4.276 3.960 -0.001 0.000 0.330 463 G C -1.010 174.017 174.900 0.212 0.000 1.155 463 G CA -0.516 44.778 45.100 0.325 0.000 0.917 463 G HN 0.502 nan 8.290 nan 0.000 0.493 464 Q N 0.401 120.283 119.800 0.136 0.000 2.398 464 Q HA 0.399 4.738 4.340 -0.001 0.000 0.251 464 Q C 0.482 176.299 176.000 -0.306 0.000 0.999 464 Q CA -0.571 55.226 55.803 -0.010 0.000 0.874 464 Q CB 0.941 29.712 28.738 0.055 0.000 1.215 464 Q HN 0.595 nan 8.270 nan 0.000 0.470 465 G N 4.326 112.909 108.800 -0.363 0.000 2.821 465 G HA2 0.020 3.980 3.960 -0.001 0.000 0.289 465 G HA3 0.020 3.980 3.960 -0.001 0.000 0.289 465 G C -0.304 174.524 174.900 -0.120 0.000 0.771 465 G CA -0.139 44.712 45.100 -0.415 0.000 1.908 465 G HN 0.514 nan 8.290 nan 0.000 0.539 466 N N 1.263 119.933 118.700 -0.049 0.000 2.258 466 N HA 0.042 4.781 4.740 -0.001 0.000 0.299 466 N C 0.972 176.569 175.510 0.144 0.000 1.047 466 N CA -0.614 52.485 53.050 0.082 0.000 0.814 466 N CB 1.439 39.978 38.487 0.085 0.000 1.413 466 N HN 0.343 nan 8.380 nan 0.000 0.478 467 N N 1.865 120.697 118.700 0.220 0.000 2.585 467 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 467 N C 1.325 176.934 175.510 0.165 0.000 1.102 467 N CA 0.607 53.829 53.050 0.287 0.000 0.920 467 N CB -0.090 38.642 38.487 0.408 0.000 0.963 467 N HN 0.259 nan 8.380 nan 0.000 0.447 468 V N -0.582 119.321 119.914 -0.019 0.000 2.913 468 V HA -0.151 3.969 4.120 -0.001 0.000 0.260 468 V C 1.133 176.877 176.094 -0.584 0.000 1.098 468 V CA 1.256 63.185 62.300 -0.618 0.000 1.121 468 V CB -0.797 30.716 31.823 -0.517 0.000 0.714 468 V HN 0.376 nan 8.190 nan 0.000 0.487 469 Y N -1.191 118.948 120.300 -0.269 0.000 2.457 469 Y HA -0.006 4.543 4.550 -0.001 0.000 0.292 469 Y C 2.108 177.919 175.900 -0.148 0.000 1.125 469 Y CA 0.927 58.916 58.100 -0.185 0.000 1.254 469 Y CB 0.443 38.834 38.460 -0.116 0.000 1.012 469 Y HN 0.242 nan 8.280 nan 0.000 0.555 470 I N -1.573 119.015 120.570 0.031 0.000 3.136 470 I HA -0.133 4.036 4.170 -0.001 0.000 0.262 470 I C 2.150 178.291 176.117 0.040 0.000 1.132 470 I CA 0.683 62.030 61.300 0.078 0.000 1.450 470 I CB -1.392 36.741 38.000 0.222 0.000 1.315 470 I HN 0.167 nan 8.210 nan 0.000 0.460 471 F N 2.566 122.598 119.950 0.137 0.000 2.161 471 F HA -0.015 4.511 4.527 -0.001 0.000 0.300 471 F C -0.758 174.966 175.800 -0.125 0.000 1.089 471 F CA 0.955 59.026 58.000 0.118 0.000 1.282 471 F CB -2.878 36.317 39.000 0.325 0.000 1.010 471 F HN 0.076 nan 8.300 nan 0.000 0.485 472 P HA 0.004 nan 4.420 nan 0.000 0.216 472 P C 2.058 179.216 177.300 -0.237 0.000 1.153 472 P CA 2.198 65.071 63.100 -0.377 0.000 0.848 472 P CB -0.424 31.031 31.700 -0.409 0.000 0.787 473 G N -0.330 108.368 108.800 -0.170 0.000 2.394 473 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.215 473 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.215 473 G C 1.650 176.490 174.900 -0.100 0.000 1.165 473 G CA 0.475 45.512 45.100 -0.105 0.000 0.784 473 G HN 0.135 nan 8.290 nan 0.000 0.535 474 V N 1.563 121.409 119.914 -0.112 0.000 2.343 474 V HA -0.122 3.998 4.120 -0.001 0.000 0.247 474 V C 3.321 179.326 176.094 -0.148 0.000 1.051 474 V CA 1.993 64.189 62.300 -0.173 0.000 1.036 474 V CB -0.704 30.956 31.823 -0.272 0.000 0.654 474 V HN 0.467 nan 8.190 nan 0.000 0.451 475 A N -0.180 122.571 122.820 -0.114 0.000 1.877 475 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 475 A C 2.168 179.737 177.584 -0.025 0.000 1.186 475 A CA 2.157 54.163 52.037 -0.051 0.000 0.620 475 A CB -0.626 18.256 19.000 -0.196 0.000 0.822 475 A HN 0.458 nan 8.150 nan 0.000 0.443 476 L N -0.217 120.968 121.223 -0.063 0.000 2.042 476 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 476 L C 2.674 179.554 176.870 0.017 0.000 1.076 476 L CA 2.263 57.093 54.840 -0.015 0.000 0.749 476 L CB -0.804 41.236 42.059 -0.031 0.000 0.893 476 L HN 0.364 nan 8.230 nan 0.000 0.432 477 A N -1.068 121.754 122.820 0.003 0.000 1.851 477 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 477 A C 2.289 179.895 177.584 0.037 0.000 1.195 477 A CA 2.195 54.252 52.037 0.033 0.000 0.622 477 A CB -1.304 17.696 19.000 -0.000 0.000 0.831 477 A HN 0.283 nan 8.150 nan 0.000 0.444 478 V N -0.042 119.874 119.914 0.002 0.000 2.380 478 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 478 V C 2.415 178.546 176.094 0.063 0.000 1.063 478 V CA 2.217 64.529 62.300 0.020 0.000 1.055 478 V CB -0.654 31.174 31.823 0.009 0.000 0.657 478 V HN 0.558 nan 8.190 nan 0.000 0.455 479 I N -0.968 119.646 120.570 0.073 0.000 2.162 479 I HA -0.216 3.954 4.170 -0.001 0.000 0.238 479 I C 2.252 178.428 176.117 0.099 0.000 1.076 479 I CA 1.458 62.808 61.300 0.084 0.000 1.353 479 I CB -0.310 37.735 38.000 0.074 0.000 1.063 479 I HN 0.192 nan 8.210 nan 0.000 0.408 480 L N -0.252 121.037 121.223 0.111 0.000 2.127 480 L HA -0.277 4.062 4.340 -0.001 0.000 0.211 480 L C 2.222 179.244 176.870 0.252 0.000 1.089 480 L CA 1.086 56.036 54.840 0.184 0.000 0.757 480 L CB -0.571 41.614 42.059 0.211 0.000 0.899 480 L HN 0.451 nan 8.230 nan 0.000 0.434 481 C N -0.276 119.117 119.300 0.154 0.000 2.626 481 C HA 0.084 4.544 4.460 -0.001 0.000 0.266 481 C C 1.186 176.202 174.990 0.042 0.000 1.317 481 C CA -0.273 58.768 59.018 0.038 0.000 1.716 481 C CB -1.757 25.917 27.740 -0.109 0.000 1.819 481 C HN 0.633 nan 8.230 nan 0.000 0.578 482 N N 0.405 119.177 118.700 0.120 0.000 2.721 482 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 482 N C -0.348 175.289 175.510 0.211 0.000 1.072 482 N CA 0.213 53.357 53.050 0.157 0.000 0.710 482 N CB -0.982 37.625 38.487 0.201 0.000 0.993 482 N HN 0.461 nan 8.380 nan 0.000 0.547 483 T N -0.151 114.496 114.554 0.154 0.000 2.930 483 T HA 0.107 4.457 4.350 -0.001 0.000 0.306 483 T C 1.536 176.300 174.700 0.107 0.000 1.045 483 T CA 0.027 62.249 62.100 0.204 0.000 1.134 483 T CB 1.249 70.173 68.868 0.094 0.000 0.961 483 T HN 0.209 nan 8.240 nan 0.000 0.545 484 R N 0.669 121.199 120.500 0.049 0.000 2.128 484 R HA 0.125 4.464 4.340 -0.001 0.000 0.211 484 R C 0.020 175.998 176.300 -0.536 0.000 1.067 484 R CA 0.713 56.625 56.100 -0.314 0.000 1.010 484 R CB 0.236 30.224 30.300 -0.521 0.000 0.922 484 R HN 0.682 nan 8.270 nan 0.000 0.457 485 H N -1.515 117.627 119.070 0.120 0.000 2.930 485 H HA 0.375 4.930 4.556 -0.001 0.000 0.371 485 H C -1.236 174.176 175.328 0.140 0.000 1.169 485 H CA -0.730 55.398 56.048 0.133 0.000 1.157 485 H CB 2.045 31.872 29.762 0.108 0.000 1.789 485 H HN -0.122 nan 8.280 nan 0.000 0.547 486 I N 2.342 123.086 120.570 0.291 0.000 2.328 486 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 486 I C 0.153 176.422 176.117 0.253 0.000 1.012 486 I CA -0.486 60.940 61.300 0.210 0.000 1.195 486 I CB 1.022 39.136 38.000 0.190 0.000 1.350 486 I HN 0.583 nan 8.210 nan 0.000 0.464 487 S N 2.800 118.619 115.700 0.198 0.000 2.617 487 S HA 0.227 4.696 4.470 -0.001 0.000 0.269 487 S C 0.710 175.473 174.600 0.272 0.000 1.292 487 S CA -0.670 57.659 58.200 0.215 0.000 1.010 487 S CB 1.462 64.768 63.200 0.177 0.000 0.944 487 S HN 0.539 nan 8.310 nan 0.000 0.536 488 D N 1.496 122.067 120.400 0.285 0.000 2.149 488 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 488 D C 2.201 178.664 176.300 0.270 0.000 0.990 488 D CA 1.870 56.073 54.000 0.339 0.000 0.839 488 D CB -0.623 40.314 40.800 0.228 0.000 0.948 488 D HN 0.751 nan 8.370 nan 0.000 0.460 489 S N -0.235 115.573 115.700 0.180 0.000 2.469 489 S HA -0.088 4.381 4.470 -0.001 0.000 0.238 489 S C 2.075 176.637 174.600 -0.064 0.000 0.998 489 S CA 0.438 58.703 58.200 0.108 0.000 0.957 489 S CB -0.342 62.971 63.200 0.188 0.000 0.764 489 S HN 0.067 nan 8.310 nan 0.000 0.514 490 V N 0.392 120.272 119.914 -0.056 0.000 2.667 490 V HA 0.035 4.155 4.120 -0.001 0.000 0.252 490 V C 1.804 177.638 176.094 -0.432 0.000 1.065 490 V CA 1.346 63.465 62.300 -0.301 0.000 1.083 490 V CB -0.836 30.805 31.823 -0.304 0.000 0.692 490 V HN 0.527 nan 8.190 nan 0.000 0.468 491 F N -1.209 118.699 119.950 -0.071 0.000 2.569 491 F HA 0.087 4.613 4.527 -0.001 0.000 0.295 491 F C 1.980 177.754 175.800 -0.043 0.000 1.115 491 F CA 0.740 58.713 58.000 -0.045 0.000 1.450 491 F CB -0.046 38.961 39.000 0.012 0.000 1.107 491 F HN 0.039 nan 8.300 nan 0.000 0.563 492 L N 0.132 121.402 121.223 0.078 0.000 2.056 492 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 492 L C 2.413 179.241 176.870 -0.072 0.000 1.078 492 L CA 1.538 56.394 54.840 0.026 0.000 0.749 492 L CB -0.135 41.934 42.059 0.016 0.000 0.901 492 L HN 0.076 nan 8.230 nan 0.000 0.433 493 E N 0.117 120.178 120.200 -0.232 0.000 2.208 493 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 493 E C 1.809 178.296 176.600 -0.188 0.000 0.988 493 E CA 1.160 57.369 56.400 -0.317 0.000 0.828 493 E CB 0.040 29.286 29.700 -0.758 0.000 0.763 493 E HN 0.480 nan 8.360 nan 0.000 0.478 494 A N 0.035 122.767 122.820 -0.146 0.000 2.119 494 A HA 0.253 4.573 4.320 -0.001 0.000 0.216 494 A C 2.223 179.810 177.584 0.004 0.000 1.152 494 A CA 1.152 53.144 52.037 -0.074 0.000 0.708 494 A CB -0.377 18.578 19.000 -0.076 0.000 0.805 494 A HN 0.325 nan 8.150 nan 0.000 0.460 495 A N 0.361 123.196 122.820 0.025 0.000 1.898 495 A HA -0.017 4.303 4.320 -0.001 0.000 0.214 495 A C 2.050 179.648 177.584 0.023 0.000 1.183 495 A CA 1.520 53.592 52.037 0.058 0.000 0.622 495 A CB -0.289 18.760 19.000 0.081 0.000 0.824 495 A HN 0.465 nan 8.150 nan 0.000 0.444 496 K N 0.111 120.509 120.400 -0.004 0.000 2.025 496 K HA 0.006 4.326 4.320 -0.001 0.000 0.207 496 K C 2.127 178.720 176.600 -0.012 0.000 1.049 496 K CA 1.197 57.477 56.287 -0.011 0.000 0.933 496 K CB -0.326 32.160 32.500 -0.024 0.000 0.714 496 K HN 0.387 nan 8.250 nan 0.000 0.438 497 A N 0.898 123.706 122.820 -0.020 0.000 2.125 497 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 497 A C 2.005 179.589 177.584 -0.001 0.000 1.156 497 A CA 1.028 53.057 52.037 -0.012 0.000 0.671 497 A CB -0.309 18.678 19.000 -0.022 0.000 0.794 497 A HN 0.268 nan 8.150 nan 0.000 0.459 498 L N -2.030 119.196 121.223 0.005 0.000 2.200 498 L HA 0.104 4.443 4.340 -0.001 0.000 0.200 498 L C 2.277 179.138 176.870 -0.015 0.000 1.072 498 L CA 2.396 57.241 54.840 0.008 0.000 0.787 498 L CB -0.751 41.327 42.059 0.033 0.000 0.957 498 L HN 0.174 nan 8.230 nan 0.000 0.459 499 T N -0.766 113.776 114.554 -0.020 0.000 2.915 499 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 499 T C 1.811 176.493 174.700 -0.031 0.000 1.071 499 T CA 1.255 63.327 62.100 -0.047 0.000 1.132 499 T CB -0.308 68.535 68.868 -0.043 0.000 0.878 499 T HN 0.651 nan 8.240 nan 0.000 0.479 500 S N 0.468 116.159 115.700 -0.015 0.000 2.603 500 S HA 0.053 4.523 4.470 -0.001 0.000 0.229 500 S C 1.492 176.090 174.600 -0.004 0.000 0.972 500 S CA 0.376 58.571 58.200 -0.008 0.000 0.935 500 S CB -0.237 62.962 63.200 -0.003 0.000 0.769 500 S HN 0.547 nan 8.310 nan 0.000 0.536 501 Q N -0.124 119.672 119.800 -0.007 0.000 2.217 501 Q HA 0.384 4.724 4.340 -0.001 0.000 0.217 501 Q C -0.069 175.932 176.000 0.001 0.000 0.844 501 Q CA -0.225 55.580 55.803 0.002 0.000 0.957 501 Q CB 0.493 29.238 28.738 0.011 0.000 1.127 501 Q HN 0.497 nan 8.270 nan 0.000 0.503 502 L N 3.298 124.513 121.223 -0.013 0.000 2.361 502 L HA 0.142 4.482 4.340 -0.001 0.000 0.278 502 L C 0.382 177.250 176.870 -0.002 0.000 1.113 502 L CA 0.141 54.974 54.840 -0.013 0.000 0.849 502 L CB 0.776 42.809 42.059 -0.043 0.000 1.155 502 L HN 0.168 nan 8.230 nan 0.000 0.452 503 T N -0.292 114.267 114.554 0.008 0.000 2.882 503 T HA 0.132 4.481 4.350 -0.001 0.000 0.287 503 T C 0.807 175.514 174.700 0.012 0.000 1.014 503 T CA -0.623 61.483 62.100 0.010 0.000 1.049 503 T CB 1.103 69.980 68.868 0.014 0.000 1.001 503 T HN 0.593 nan 8.240 nan 0.000 0.525 504 D N 1.011 121.418 120.400 0.011 0.000 2.149 504 D HA -0.084 4.556 4.640 -0.001 0.000 0.198 504 D C 1.823 178.133 176.300 0.017 0.000 0.990 504 D CA 1.341 55.349 54.000 0.014 0.000 0.839 504 D CB -0.172 40.635 40.800 0.012 0.000 0.948 504 D HN 0.759 nan 8.370 nan 0.000 0.460 505 E N 0.956 121.165 120.200 0.015 0.000 2.051 505 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 505 E C 1.890 178.504 176.600 0.022 0.000 0.991 505 E CA 0.941 57.350 56.400 0.015 0.000 0.799 505 E CB -0.273 29.434 29.700 0.012 0.000 0.748 505 E HN 0.352 nan 8.360 nan 0.000 0.449 506 E N 0.382 120.598 120.200 0.027 0.000 2.110 506 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 506 E C 1.942 178.570 176.600 0.046 0.000 0.988 506 E CA 0.514 56.938 56.400 0.039 0.000 0.804 506 E CB -0.071 29.653 29.700 0.041 0.000 0.745 506 E HN 0.174 nan 8.360 nan 0.000 0.458 507 L N 0.125 121.370 121.223 0.036 0.000 2.093 507 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 507 L C 2.309 179.215 176.870 0.059 0.000 1.085 507 L CA 1.088 55.953 54.840 0.041 0.000 0.755 507 L CB -0.344 41.730 42.059 0.025 0.000 0.904 507 L HN 0.187 nan 8.230 nan 0.000 0.435 508 A N 0.099 122.946 122.820 0.046 0.000 1.978 508 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 508 A C 1.799 179.415 177.584 0.054 0.000 1.170 508 A CA 1.671 53.736 52.037 0.046 0.000 0.636 508 A CB -0.439 18.575 19.000 0.024 0.000 0.810 508 A HN 0.750 nan 8.150 nan 0.000 0.448 509 Q N -1.804 118.027 119.800 0.052 0.000 2.247 509 Q HA 0.436 4.775 4.340 -0.001 0.000 0.205 509 Q C 0.873 176.947 176.000 0.123 0.000 0.896 509 Q CA 0.358 56.187 55.803 0.044 0.000 0.950 509 Q CB -0.104 28.642 28.738 0.015 0.000 1.054 509 Q HN 0.808 nan 8.270 nan 0.000 0.482 510 G N 1.603 110.513 108.800 0.184 0.000 2.176 510 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.253 510 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.253 510 G C -0.037 175.000 174.900 0.229 0.000 0.979 510 G CA -0.294 44.964 45.100 0.264 0.000 0.641 510 G HN 0.343 nan 8.290 nan 0.000 0.530 511 R N -0.027 120.570 120.500 0.162 0.000 2.316 511 R HA 0.510 4.849 4.340 -0.001 0.000 0.314 511 R C 1.100 177.440 176.300 0.067 0.000 1.069 511 R CA -0.295 55.893 56.100 0.146 0.000 0.959 511 R CB 0.569 30.943 30.300 0.124 0.000 0.987 511 R HN 0.255 nan 8.270 nan 0.000 0.446 512 L N 3.240 124.473 121.223 0.017 0.000 2.628 512 L HA 0.208 4.548 4.340 -0.001 0.000 0.229 512 L C -0.574 175.941 176.870 -0.592 0.000 1.137 512 L CA 0.225 54.923 54.840 -0.236 0.000 0.909 512 L CB 0.135 42.030 42.059 -0.273 0.000 1.137 512 L HN 0.580 nan 8.230 nan 0.000 0.470 513 Y N -1.874 118.391 120.300 -0.057 0.000 2.571 513 Y HA 0.400 4.950 4.550 -0.001 0.000 0.341 513 Y C -2.433 173.411 175.900 -0.094 0.000 1.076 513 Y CA -2.746 55.243 58.100 -0.185 0.000 1.029 513 Y CB 1.062 39.294 38.460 -0.380 0.000 1.308 513 Y HN -0.215 nan 8.280 nan 0.000 0.461 514 P HA 0.105 nan 4.420 nan 0.000 0.268 514 P C -2.559 174.862 177.300 0.202 0.000 1.205 514 P CA -0.914 62.244 63.100 0.097 0.000 0.771 514 P CB 0.043 31.791 31.700 0.079 0.000 0.858 515 P HA -0.082 nan 4.420 nan 0.000 0.266 515 P C 0.703 178.121 177.300 0.198 0.000 1.186 515 P CA 0.166 63.367 63.100 0.167 0.000 0.767 515 P CB 0.340 32.102 31.700 0.104 0.000 0.820 516 L N 2.986 124.305 121.223 0.159 0.000 2.552 516 L HA 0.001 4.340 4.340 -0.001 0.000 0.227 516 L C 1.974 178.851 176.870 0.012 0.000 1.146 516 L CA 1.365 56.237 54.840 0.053 0.000 0.858 516 L CB -0.982 41.062 42.059 -0.025 0.000 0.969 516 L HN 0.402 nan 8.230 nan 0.000 0.451 517 A N -0.222 122.622 122.820 0.040 0.000 2.014 517 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 517 A C 1.514 179.108 177.584 0.016 0.000 1.163 517 A CA 1.557 53.606 52.037 0.019 0.000 0.652 517 A CB -0.657 18.359 19.000 0.025 0.000 0.808 517 A HN 0.657 nan 8.150 nan 0.000 0.449 518 N N -0.641 118.083 118.700 0.041 0.000 2.320 518 N HA 0.271 5.011 4.740 -0.001 0.000 0.237 518 N C 0.901 176.439 175.510 0.046 0.000 1.129 518 N CA -0.067 53.006 53.050 0.039 0.000 0.854 518 N CB 0.181 38.698 38.487 0.051 0.000 1.083 518 N HN 0.494 nan 8.380 nan 0.000 0.504 519 I N 0.594 121.175 120.570 0.018 0.000 2.286 519 I HA -0.351 3.819 4.170 -0.001 0.000 0.248 519 I C 1.761 177.860 176.117 -0.031 0.000 1.115 519 I CA 1.675 62.966 61.300 -0.015 0.000 1.392 519 I CB 0.250 38.152 38.000 -0.163 0.000 1.065 519 I HN 0.151 nan 8.210 nan 0.000 0.418 520 Q N 0.431 120.210 119.800 -0.036 0.000 2.050 520 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 520 Q C 2.152 178.141 176.000 -0.020 0.000 0.980 520 Q CA 2.133 57.915 55.803 -0.035 0.000 0.840 520 Q CB -0.475 28.244 28.738 -0.032 0.000 0.898 520 Q HN 0.644 nan 8.270 nan 0.000 0.424 521 E N 0.413 120.609 120.200 -0.006 0.000 2.158 521 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 521 E C 1.830 178.438 176.600 0.013 0.000 0.982 521 E CA 0.851 57.252 56.400 0.001 0.000 0.823 521 E CB 0.147 29.849 29.700 0.004 0.000 0.766 521 E HN 0.217 nan 8.360 nan 0.000 0.468 522 V N 1.064 120.997 119.914 0.032 0.000 2.358 522 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 522 V C 2.478 178.592 176.094 0.034 0.000 1.047 522 V CA 1.855 64.187 62.300 0.053 0.000 1.035 522 V CB -0.412 31.482 31.823 0.119 0.000 0.658 522 V HN 0.262 nan 8.190 nan 0.000 0.452 523 S N -0.130 115.577 115.700 0.012 0.000 2.356 523 S HA -0.155 4.315 4.470 -0.001 0.000 0.223 523 S C 1.853 176.438 174.600 -0.025 0.000 1.032 523 S CA 1.787 59.972 58.200 -0.025 0.000 1.005 523 S CB -0.344 62.813 63.200 -0.072 0.000 0.867 523 S HN 0.488 nan 8.310 nan 0.000 0.449 524 I N 2.144 122.703 120.570 -0.019 0.000 2.315 524 I HA -0.168 4.002 4.170 -0.001 0.000 0.248 524 I C 1.953 178.070 176.117 -0.000 0.000 1.117 524 I CA 0.803 62.095 61.300 -0.013 0.000 1.404 524 I CB -0.325 37.667 38.000 -0.013 0.000 1.071 524 I HN 0.201 nan 8.210 nan 0.000 0.419 525 N N 0.682 119.385 118.700 0.004 0.000 2.188 525 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 525 N C 1.898 177.414 175.510 0.009 0.000 1.018 525 N CA 1.351 54.407 53.050 0.010 0.000 0.858 525 N CB -0.216 38.279 38.487 0.013 0.000 0.989 525 N HN 0.357 nan 8.380 nan 0.000 0.426 526 I N 0.802 121.374 120.570 0.003 0.000 2.353 526 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 526 I C 2.231 178.340 176.117 -0.013 0.000 1.119 526 I CA 0.549 61.845 61.300 -0.007 0.000 1.417 526 I CB -0.186 37.809 38.000 -0.009 0.000 1.078 526 I HN 0.041 nan 8.210 nan 0.000 0.421 527 A N 1.326 124.140 122.820 -0.010 0.000 1.865 527 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 527 A C 2.233 179.837 177.584 0.032 0.000 1.191 527 A CA 1.725 53.761 52.037 -0.001 0.000 0.623 527 A CB -0.894 18.105 19.000 -0.002 0.000 0.826 527 A HN 0.351 nan 8.150 nan 0.000 0.444 528 I N -0.825 119.769 120.570 0.040 0.000 2.208 528 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 528 I C 2.469 178.624 176.117 0.063 0.000 1.097 528 I CA 1.782 63.120 61.300 0.064 0.000 1.363 528 I CB -0.187 37.844 38.000 0.052 0.000 1.051 528 I HN 0.162 nan 8.210 nan 0.000 0.413 529 K N 0.334 120.759 120.400 0.041 0.000 2.057 529 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 529 K C 1.994 178.631 176.600 0.062 0.000 1.049 529 K CA 1.094 57.406 56.287 0.043 0.000 0.931 529 K CB -0.327 32.181 32.500 0.013 0.000 0.714 529 K HN 0.078 nan 8.250 nan 0.000 0.440 530 V N 0.620 120.552 119.914 0.029 0.000 2.427 530 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 530 V C 2.412 178.572 176.094 0.110 0.000 1.051 530 V CA 2.171 64.491 62.300 0.034 0.000 1.048 530 V CB -0.696 31.095 31.823 -0.054 0.000 0.666 530 V HN 0.635 nan 8.190 nan 0.000 0.456 531 T N -1.334 113.284 114.554 0.107 0.000 2.777 531 T HA -0.233 4.116 4.350 -0.001 0.000 0.266 531 T C 1.692 176.509 174.700 0.195 0.000 1.040 531 T CA 1.860 64.051 62.100 0.152 0.000 1.141 531 T CB -0.330 68.662 68.868 0.207 0.000 0.868 531 T HN 0.585 nan 8.240 nan 0.000 0.444 532 E N -0.420 119.874 120.200 0.157 0.000 2.085 532 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 532 E C 1.897 178.581 176.600 0.140 0.000 0.994 532 E CA 1.547 58.026 56.400 0.131 0.000 0.801 532 E CB -0.345 29.411 29.700 0.094 0.000 0.743 532 E HN 0.713 nan 8.360 nan 0.000 0.453 533 Y N 1.296 121.609 120.300 0.022 0.000 2.145 533 Y HA -0.208 4.342 4.550 -0.001 0.000 0.286 533 Y C 1.942 177.830 175.900 -0.020 0.000 1.145 533 Y CA 1.380 59.479 58.100 -0.002 0.000 1.148 533 Y CB -0.182 38.266 38.460 -0.020 0.000 0.981 533 Y HN -0.045 nan 8.280 nan 0.000 0.507 534 L N -1.251 119.982 121.223 0.016 0.000 1.989 534 L HA -0.302 4.037 4.340 -0.001 0.000 0.211 534 L C 2.287 179.003 176.870 -0.257 0.000 1.071 534 L CA 1.933 56.681 54.840 -0.153 0.000 0.749 534 L CB -0.991 40.986 42.059 -0.137 0.000 0.890 534 L HN 0.254 nan 8.230 nan 0.000 0.431 535 Y N -0.265 119.940 120.300 -0.158 0.000 2.256 535 Y HA -0.266 4.284 4.550 -0.001 0.000 0.288 535 Y C 2.599 178.386 175.900 -0.190 0.000 1.155 535 Y CA 1.131 59.121 58.100 -0.184 0.000 1.203 535 Y CB -0.346 38.024 38.460 -0.151 0.000 0.980 535 Y HN 0.190 nan 8.280 nan 0.000 0.530 536 A N -0.139 122.654 122.820 -0.044 0.000 2.015 536 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 536 A C 1.666 179.133 177.584 -0.194 0.000 1.163 536 A CA 1.601 53.574 52.037 -0.108 0.000 0.646 536 A CB -0.446 18.486 19.000 -0.113 0.000 0.806 536 A HN 0.517 nan 8.150 nan 0.000 0.448 537 N N -0.477 118.038 118.700 -0.308 0.000 2.235 537 N HA 0.135 4.875 4.740 -0.001 0.000 0.209 537 N C -0.729 174.654 175.510 -0.211 0.000 1.122 537 N CA 0.077 52.949 53.050 -0.297 0.000 0.845 537 N CB 0.363 38.566 38.487 -0.473 0.000 1.004 537 N HN 0.364 nan 8.380 nan 0.000 0.499 541 F N 1.250 121.084 119.950 -0.193 0.000 2.654 541 F HA 0.308 4.835 4.527 -0.001 0.000 0.303 541 F C 1.281 177.127 175.800 0.076 0.000 1.099 541 F CA -0.228 57.747 58.000 -0.042 0.000 1.270 541 F CB 0.603 39.590 39.000 -0.021 0.000 1.024 541 F HN 0.564 nan 8.300 nan 0.000 0.548 542 R N 2.251 122.851 120.500 0.167 0.000 2.316 542 R HA 0.125 4.465 4.340 -0.001 0.000 0.314 542 R C -1.104 175.407 176.300 0.351 0.000 1.069 542 R CA -0.123 56.146 56.100 0.282 0.000 0.959 542 R CB 0.072 30.531 30.300 0.266 0.000 0.987 542 R HN 0.395 nan 8.270 nan 0.000 0.446 543 Y N 4.373 124.757 120.300 0.140 0.000 2.409 543 Y HA 0.692 5.242 4.550 -0.001 0.000 0.339 543 Y C -2.334 173.608 175.900 0.071 0.000 1.033 543 Y CA -2.355 55.803 58.100 0.096 0.000 1.094 543 Y CB 1.108 39.618 38.460 0.085 0.000 1.210 543 Y HN 0.474 nan 8.280 nan 0.000 0.456 544 P HA 0.190 nan 4.420 nan 0.000 0.279 544 P C -1.353 175.903 177.300 -0.074 0.000 1.276 544 P CA -0.674 62.438 63.100 0.021 0.000 0.801 544 P CB 1.159 32.843 31.700 -0.026 0.000 1.127 545 E N 1.516 121.637 120.200 -0.131 0.000 2.324 545 E HA 0.148 4.497 4.350 -0.001 0.000 0.271 545 E C -1.784 174.533 176.600 -0.472 0.000 1.028 545 E CA -1.799 54.323 56.400 -0.464 0.000 0.890 545 E CB 0.058 29.474 29.700 -0.473 0.000 1.004 545 E HN 0.237 nan 8.360 nan 0.000 0.431 546 P HA -0.017 nan 4.420 nan 0.000 0.271 546 P C -0.040 177.054 177.300 -0.343 0.000 1.233 546 P CA 0.246 63.070 63.100 -0.460 0.000 0.764 546 P CB 1.348 32.611 31.700 -0.727 0.000 0.825 547 E N 2.593 122.675 120.200 -0.197 0.000 2.077 547 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 547 E C 0.126 176.660 176.600 -0.111 0.000 0.989 547 E CA 0.977 57.291 56.400 -0.144 0.000 0.800 547 E CB 0.094 29.741 29.700 -0.089 0.000 0.746 547 E HN 0.365 nan 8.360 nan 0.000 0.452 548 D N 0.063 120.420 120.400 -0.071 0.000 2.485 548 D HA 0.043 4.682 4.640 -0.001 0.000 0.229 548 D C 0.403 176.707 176.300 0.007 0.000 1.101 548 D CA -0.298 53.686 54.000 -0.027 0.000 0.906 548 D CB 0.662 41.460 40.800 -0.003 0.000 1.019 548 D HN -0.079 nan 8.370 nan 0.000 0.516 549 K N 2.432 122.825 120.400 -0.013 0.000 2.001 549 K HA -0.167 4.152 4.320 -0.001 0.000 0.214 549 K C 1.865 178.538 176.600 0.121 0.000 1.050 549 K CA 1.431 57.747 56.287 0.048 0.000 0.934 549 K CB -1.027 31.490 32.500 0.029 0.000 0.718 549 K HN 0.459 nan 8.250 nan 0.000 0.443 550 A N 2.077 124.937 122.820 0.067 0.000 1.896 550 A HA -0.303 4.017 4.320 -0.001 0.000 0.220 550 A C 2.265 179.883 177.584 0.055 0.000 1.206 550 A CA 2.802 54.872 52.037 0.055 0.000 0.647 550 A CB -0.626 18.392 19.000 0.030 0.000 0.828 550 A HN 0.500 nan 8.150 nan 0.000 0.455 551 K N -2.156 118.276 120.400 0.054 0.000 2.148 551 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 551 K C 1.954 178.585 176.600 0.050 0.000 1.050 551 K CA 1.520 57.829 56.287 0.038 0.000 0.942 551 K CB -0.423 32.095 32.500 0.029 0.000 0.724 551 K HN 0.502 nan 8.250 nan 0.000 0.446 552 Y N 1.547 121.836 120.300 -0.018 0.000 2.128 552 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 552 Y C 1.761 177.662 175.900 0.002 0.000 1.154 552 Y CA 1.885 59.977 58.100 -0.013 0.000 1.149 552 Y CB -0.326 38.121 38.460 -0.021 0.000 0.976 552 Y HN -0.105 nan 8.280 nan 0.000 0.505 553 V N 1.519 121.421 119.914 -0.020 0.000 2.244 553 V HA -0.292 3.828 4.120 -0.001 0.000 0.244 553 V C 2.312 178.343 176.094 -0.104 0.000 1.042 553 V CA 2.365 64.612 62.300 -0.088 0.000 1.006 553 V CB -0.756 31.091 31.823 0.039 0.000 0.641 553 V HN 0.332 nan 8.190 nan 0.000 0.446 554 K N 0.325 120.694 120.400 -0.052 0.000 2.211 554 K HA -0.232 4.088 4.320 -0.001 0.000 0.204 554 K C 1.919 178.475 176.600 -0.074 0.000 1.047 554 K CA 1.457 57.713 56.287 -0.052 0.000 0.935 554 K CB -0.356 32.125 32.500 -0.032 0.000 0.728 554 K HN 0.536 nan 8.250 nan 0.000 0.452 555 E N 1.165 121.307 120.200 -0.096 0.000 2.268 555 E HA -0.118 4.232 4.350 -0.001 0.000 0.195 555 E C 0.719 177.243 176.600 -0.126 0.000 0.995 555 E CA 0.574 56.912 56.400 -0.104 0.000 0.836 555 E CB 0.229 29.863 29.700 -0.109 0.000 0.763 555 E HN 0.341 nan 8.360 nan 0.000 0.491 556 R N 0.610 121.012 120.500 -0.163 0.000 2.816 556 R HA 0.133 4.472 4.340 -0.001 0.000 0.382 556 R C -0.197 176.061 176.300 -0.070 0.000 1.140 556 R CA -0.121 55.897 56.100 -0.138 0.000 1.050 556 R CB 0.251 30.416 30.300 -0.226 0.000 1.396 556 R HN -0.101 nan 8.270 nan 0.000 0.583 557 T N -2.666 111.860 114.554 -0.048 0.000 2.829 557 T HA 0.268 4.617 4.350 -0.001 0.000 0.282 557 T C -0.484 174.233 174.700 0.030 0.000 0.990 557 T CA -0.764 61.335 62.100 -0.001 0.000 1.028 557 T CB 1.606 70.460 68.868 -0.022 0.000 0.951 557 T HN 0.393 nan 8.240 nan 0.000 0.460 558 W N 3.725 124.967 121.300 -0.097 0.000 2.253 558 W HA 0.461 5.121 4.660 -0.001 0.000 0.322 558 W C 0.383 176.838 176.519 -0.107 0.000 1.342 558 W CA -0.706 56.578 57.345 -0.101 0.000 1.218 558 W CB 0.445 29.831 29.460 -0.122 0.000 1.205 558 W HN 0.813 nan 8.180 nan 0.000 0.551 559 R N 2.822 122.797 120.500 -0.876 0.000 2.668 559 R HA 0.262 4.602 4.340 -0.001 0.000 0.279 559 R C 1.273 176.829 176.300 -1.240 0.000 0.976 559 R CA 0.201 55.832 56.100 -0.782 0.000 0.978 559 R CB 1.538 31.562 30.300 -0.460 0.000 1.133 559 R HN 0.578 nan 8.270 nan 0.000 0.484 560 S N 1.093 116.327 115.700 -0.777 0.000 2.593 560 S HA 0.065 4.534 4.470 -0.001 0.000 0.217 560 S C -0.198 174.104 174.600 -0.496 0.000 0.966 560 S CA -0.172 57.644 58.200 -0.639 0.000 0.914 560 S CB 0.120 63.131 63.200 -0.316 0.000 0.776 560 S HN 0.493 nan 8.310 nan 0.000 0.523 561 E N 1.701 121.642 120.200 -0.431 0.000 2.360 561 E HA 0.139 4.489 4.350 -0.001 0.000 0.269 561 E C -0.669 175.783 176.600 -0.247 0.000 1.022 561 E CA -0.368 55.833 56.400 -0.331 0.000 0.887 561 E CB 0.181 29.752 29.700 -0.216 0.000 0.990 561 E HN 0.550 nan 8.360 nan 0.000 0.426 562 Y N 1.465 121.695 120.300 -0.116 0.000 2.712 562 Y HA -0.073 4.476 4.550 -0.001 0.000 0.333 562 Y C 1.005 176.861 175.900 -0.073 0.000 1.225 562 Y CA 0.177 58.222 58.100 -0.091 0.000 1.499 562 Y CB 0.582 38.988 38.460 -0.090 0.000 1.288 562 Y HN 0.291 nan 8.280 nan 0.000 0.575 563 D N 0.843 121.326 120.400 0.138 0.000 2.326 563 D HA 0.112 4.752 4.640 -0.001 0.000 0.251 563 D C -0.507 175.839 176.300 0.077 0.000 1.023 563 D CA -0.467 53.575 54.000 0.071 0.000 0.966 563 D CB 1.754 42.590 40.800 0.059 0.000 1.156 563 D HN 0.396 nan 8.370 nan 0.000 0.494 564 S N 0.349 116.085 115.700 0.060 0.000 2.545 564 S HA 0.204 4.674 4.470 -0.001 0.000 0.275 564 S C 0.937 175.580 174.600 0.072 0.000 1.299 564 S CA -0.527 57.711 58.200 0.062 0.000 1.048 564 S CB 0.312 63.543 63.200 0.050 0.000 0.938 564 S HN 0.373 nan 8.310 nan 0.000 0.496 565 L N 4.183 125.459 121.223 0.088 0.000 2.585 565 L HA 0.320 4.659 4.340 -0.001 0.000 0.226 565 L C 0.393 177.300 176.870 0.062 0.000 1.113 565 L CA -0.098 54.797 54.840 0.091 0.000 0.876 565 L CB -0.163 41.980 42.059 0.141 0.000 1.072 565 L HN 0.546 nan 8.230 nan 0.000 0.468 566 L N 1.952 123.208 121.223 0.054 0.000 2.483 566 L HA 0.085 4.424 4.340 -0.001 0.000 0.276 566 L C -1.440 175.452 176.870 0.038 0.000 1.213 566 L CA -1.292 53.570 54.840 0.037 0.000 0.843 566 L CB -0.146 41.934 42.059 0.035 0.000 1.107 566 L HN -0.025 nan 8.230 nan 0.000 0.487 567 P HA 0.023 nan 4.420 nan 0.000 0.275 567 P C -0.951 176.381 177.300 0.053 0.000 1.266 567 P CA -0.449 62.669 63.100 0.031 0.000 0.793 567 P CB 0.601 32.304 31.700 0.005 0.000 1.074 568 D N 0.632 121.082 120.400 0.083 0.000 2.522 568 D HA 0.202 4.842 4.640 -0.001 0.000 0.218 568 D C -0.558 175.866 176.300 0.207 0.000 1.149 568 D CA -0.215 53.883 54.000 0.164 0.000 0.981 568 D CB -0.392 40.530 40.800 0.203 0.000 1.041 568 D HN -0.061 nan 8.370 nan 0.000 0.518 569 V N 4.586 124.570 119.914 0.117 0.000 2.509 569 V HA 0.490 4.609 4.120 -0.001 0.000 0.284 569 V C -0.283 175.895 176.094 0.139 0.000 1.047 569 V CA -0.428 61.859 62.300 -0.020 0.000 0.952 569 V CB 0.688 32.478 31.823 -0.054 0.000 0.988 569 V HN 0.373 nan 8.190 nan 0.000 0.469 570 Y N 0.563 120.856 120.300 -0.013 0.000 2.620 570 Y HA 0.690 5.239 4.550 -0.001 0.000 0.331 570 Y C -0.712 175.205 175.900 0.028 0.000 1.173 570 Y CA -1.340 56.776 58.100 0.026 0.000 1.076 570 Y CB 1.056 39.556 38.460 0.067 0.000 1.336 570 Y HN 0.543 nan 8.280 nan 0.000 0.459 571 E N 1.107 121.425 120.200 0.198 0.000 2.374 571 E HA 0.301 4.650 4.350 -0.001 0.000 0.260 571 E C -1.558 175.280 176.600 0.398 0.000 1.101 571 E CA -0.310 56.186 56.400 0.159 0.000 0.907 571 E CB 0.640 30.420 29.700 0.135 0.000 1.014 571 E HN 0.560 nan 8.360 nan 0.000 0.427 572 W N 2.668 124.003 121.300 0.059 0.000 2.520 572 W HA 0.373 5.032 4.660 -0.001 0.000 0.323 572 W C -1.628 174.924 176.519 0.055 0.000 1.062 572 W CA -2.336 55.056 57.345 0.078 0.000 1.215 572 W CB 0.135 29.619 29.460 0.040 0.000 1.340 572 W HN 0.586 nan 8.180 nan 0.000 0.516 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.136 63.100 0.059 0.000 0.800 573 P CB 0.000 31.692 31.700 -0.014 0.000 0.726