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 1um0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTLGRFLRL TTFGESHGDV IGGVLDGMPS GIKIDYALLE NEMKRRQGGR DATA SEQUENCE NVFITPRKED DKVEITSGVF EDFSTGTPIG FLIHNQRARS KDYDNIKNLF DATA SEQUENCE RPSHADFTYF HKYGIRDFRG GGRSSARESA IRVAAGAFAK MLLREIGIVC DATA SEQUENCE ESGIIEIGGI KAKNYDFNHA LKSEIFALDE EQEEAQKTAI QNAIKNHDSI DATA SEQUENCE GGVALIRARS IKTNQKLPIG LGQGLYAKLD AKIAEAMMGL NGVKAVEIGK DATA SEQUENCE GVESSLLKGS EYNDLMDQKG FLSNRSGGVL GGMSNGEEII VRVHFKPTPS DATA SEQUENCE IFQPQRTIDI NGNECECLLK GRHDPCIAIR GSVVCESLLA LVLADMVLLN DATA SEQUENCE LTSKIEYLKT IYNEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 N N 1.478 120.217 118.700 0.065 0.000 2.279 2 N HA 0.216 4.959 4.740 0.006 0.000 0.226 2 N C -1.044 174.507 175.510 0.069 0.000 1.126 2 N CA -0.180 52.914 53.050 0.073 0.000 0.846 2 N CB 0.450 38.980 38.487 0.072 0.000 1.050 2 N HN 0.579 nan 8.380 nan 0.000 0.502 3 T N 1.141 115.733 114.554 0.062 0.000 2.861 3 T HA 0.459 4.812 4.350 0.006 0.000 0.287 3 T C -1.002 173.735 174.700 0.062 0.000 1.003 3 T CA -0.632 61.505 62.100 0.061 0.000 0.977 3 T CB 1.978 70.879 68.868 0.055 0.000 0.996 3 T HN 0.179 nan 8.240 nan 0.000 0.448 4 L N 2.913 124.176 121.223 0.067 0.000 2.341 4 L HA 0.842 5.186 4.340 0.006 0.000 0.278 4 L C 0.150 177.060 176.870 0.068 0.000 1.005 4 L CA 0.757 55.637 54.840 0.066 0.000 0.818 4 L CB 0.726 42.827 42.059 0.071 0.000 1.259 4 L HN 0.982 nan 8.230 nan 0.000 0.418 5 G N 3.502 112.339 108.800 0.061 0.000 2.612 5 G HA2 -0.089 3.875 3.960 0.006 0.000 0.686 5 G HA3 -0.089 3.875 3.960 0.006 0.000 0.686 5 G C -0.423 174.522 174.900 0.076 0.000 1.274 5 G CA 0.014 45.154 45.100 0.066 0.000 0.849 5 G HN 0.946 nan 8.290 nan 0.000 0.595 6 R N -0.484 120.066 120.500 0.084 0.000 2.098 6 R HA 0.545 4.889 4.340 0.006 0.000 0.203 6 R C 2.106 178.586 176.300 0.300 0.000 1.166 6 R CA 1.476 57.644 56.100 0.113 0.000 1.090 6 R CB -0.339 29.954 30.300 -0.013 0.000 0.992 6 R HN 0.549 nan 8.270 nan 0.000 0.477 7 F N -0.628 119.340 119.950 0.031 0.000 2.298 7 F HA 0.224 4.755 4.527 0.006 0.000 0.282 7 F C 0.335 176.151 175.800 0.027 0.000 1.045 7 F CA -0.650 57.367 58.000 0.029 0.000 1.280 7 F CB 0.253 39.270 39.000 0.029 0.000 1.114 7 F HN -0.047 nan 8.300 nan 0.000 0.546 8 L N 2.543 123.910 121.223 0.240 0.000 2.363 8 L HA 0.226 4.570 4.340 0.006 0.000 0.286 8 L C -0.329 176.611 176.870 0.115 0.000 1.106 8 L CA 0.153 55.075 54.840 0.137 0.000 0.859 8 L CB -0.028 42.101 42.059 0.117 0.000 1.223 8 L HN -0.016 nan 8.230 nan 0.000 0.446 9 R N 5.241 125.798 120.500 0.095 0.000 2.310 9 R HA 0.464 4.807 4.340 0.006 0.000 0.324 9 R C -1.149 175.194 176.300 0.073 0.000 0.955 9 R CA -1.021 55.129 56.100 0.084 0.000 0.830 9 R CB 1.588 31.935 30.300 0.078 0.000 1.154 9 R HN 0.480 nan 8.270 nan 0.000 0.458 10 L N 2.452 123.724 121.223 0.082 0.000 2.264 10 L HA 0.379 4.723 4.340 0.006 0.000 0.289 10 L C -0.772 176.140 176.870 0.070 0.000 1.044 10 L CA 0.399 55.293 54.840 0.090 0.000 0.807 10 L CB 1.783 43.916 42.059 0.122 0.000 1.192 10 L HN 0.498 nan 8.230 nan 0.000 0.425 11 T N 3.426 118.006 114.554 0.045 0.000 2.807 11 T HA 0.468 4.821 4.350 0.006 0.000 0.279 11 T C -0.318 174.403 174.700 0.036 0.000 0.993 11 T CA -0.398 61.731 62.100 0.047 0.000 0.970 11 T CB 1.427 70.323 68.868 0.046 0.000 0.950 11 T HN 0.717 nan 8.240 nan 0.000 0.441 12 T N 1.285 115.885 114.554 0.076 0.000 2.918 12 T HA 0.483 4.837 4.350 0.006 0.000 0.286 12 T C 0.456 175.295 174.700 0.232 0.000 1.026 12 T CA -0.771 61.387 62.100 0.096 0.000 1.031 12 T CB 0.393 69.314 68.868 0.088 0.000 1.046 12 T HN 0.357 nan 8.240 nan 0.000 0.479 13 F N 2.559 122.476 119.950 -0.054 0.000 2.546 13 F HA 0.286 4.816 4.527 0.006 0.000 0.298 13 F C 1.980 177.771 175.800 -0.016 0.000 1.120 13 F CA 0.639 58.612 58.000 -0.044 0.000 1.456 13 F CB -1.089 37.876 39.000 -0.058 0.000 1.088 13 F HN 1.010 nan 8.300 nan 0.000 0.572 14 G N 0.567 109.479 108.800 0.186 0.000 2.796 14 G HA2 -0.188 3.776 3.960 0.006 0.000 0.571 14 G HA3 -0.188 3.776 3.960 0.006 0.000 0.571 14 G C -0.313 174.653 174.900 0.110 0.000 1.370 14 G CA -0.514 44.659 45.100 0.121 0.000 0.856 14 G HN 0.279 nan 8.290 nan 0.000 0.538 15 E N -0.201 120.051 120.200 0.086 0.000 2.442 15 E HA 0.452 4.805 4.350 0.006 0.000 0.262 15 E C 0.480 177.123 176.600 0.072 0.000 1.004 15 E CA 0.571 57.012 56.400 0.068 0.000 0.928 15 E CB 1.052 30.762 29.700 0.018 0.000 0.937 15 E HN 1.861 nan 8.360 nan 0.000 0.446 16 S N 1.035 116.794 115.700 0.097 0.000 2.611 16 S HA 0.338 4.812 4.470 0.006 0.000 0.268 16 S C -0.139 174.566 174.600 0.175 0.000 1.156 16 S CA -0.733 57.550 58.200 0.138 0.000 0.817 16 S CB 1.035 64.282 63.200 0.080 0.000 1.122 16 S HN 0.810 nan 8.310 nan 0.000 0.466 17 H N -0.615 118.457 119.070 0.003 0.000 2.662 17 H HA 0.397 4.957 4.556 0.007 0.000 0.268 17 H C 0.562 175.893 175.328 0.004 0.000 1.152 17 H CA 0.028 56.072 56.048 -0.007 0.000 1.072 17 H CB -0.504 29.238 29.762 -0.033 0.000 1.660 17 H HN 0.791 nan 8.280 nan 0.000 0.584 18 G N 1.067 109.732 108.800 -0.224 0.000 2.535 18 G HA2 0.047 4.011 3.960 0.006 0.000 0.282 18 G HA3 0.047 4.011 3.960 0.006 0.000 0.282 18 G C 0.662 175.537 174.900 -0.043 0.000 1.350 18 G CA 0.136 45.130 45.100 -0.176 0.000 1.039 18 G HN 0.358 nan 8.290 nan 0.000 0.509 19 D N -1.925 118.471 120.400 -0.007 0.000 2.350 19 D HA -0.011 4.633 4.640 0.006 0.000 0.213 19 D C 0.356 176.708 176.300 0.087 0.000 1.031 19 D CA 0.217 54.242 54.000 0.042 0.000 0.861 19 D CB 0.340 41.169 40.800 0.048 0.000 0.926 19 D HN 0.060 nan 8.370 nan 0.000 0.520 20 V N 1.245 121.201 119.914 0.071 0.000 2.638 20 V HA 0.411 4.535 4.120 0.006 0.000 0.306 20 V C -0.746 175.354 176.094 0.009 0.000 1.052 20 V CA -1.067 61.261 62.300 0.047 0.000 0.885 20 V CB 2.031 33.922 31.823 0.114 0.000 0.999 20 V HN 0.019 nan 8.190 nan 0.000 0.424 21 I N 2.739 123.269 120.570 -0.066 0.000 2.740 21 I HA 0.987 5.160 4.170 0.006 0.000 0.303 21 I C 0.255 176.210 176.117 -0.270 0.000 1.044 21 I CA -0.018 61.242 61.300 -0.067 0.000 1.064 21 I CB 2.102 40.092 38.000 -0.016 0.000 1.249 21 I HN 0.763 nan 8.210 nan 0.000 0.433 22 G N 3.050 111.531 108.800 -0.531 0.000 2.725 22 G HA2 0.824 4.787 3.960 0.006 0.000 0.288 22 G HA3 0.824 4.787 3.960 0.006 0.000 0.288 22 G C -1.255 173.059 174.900 -0.976 0.000 1.399 22 G CA -0.426 44.070 45.100 -1.005 0.000 0.859 22 G HN 1.039 nan 8.290 nan 0.000 0.479 23 G N -2.233 105.869 108.800 -1.164 0.000 2.623 23 G HA2 0.694 4.657 3.960 0.006 0.000 0.290 23 G HA3 0.694 4.657 3.960 0.006 0.000 0.290 23 G C -1.982 172.255 174.900 -1.106 0.000 1.437 23 G CA -0.081 44.454 45.100 -0.943 0.000 0.798 23 G HN 1.646 nan 8.290 nan 0.000 0.488 24 V N 0.168 119.761 119.914 -0.535 0.000 2.733 24 V HA 0.747 4.871 4.120 0.006 0.000 0.306 24 V C -1.663 174.393 176.094 -0.063 0.000 1.084 24 V CA -0.853 61.271 62.300 -0.294 0.000 0.905 24 V CB 1.722 33.454 31.823 -0.151 0.000 1.010 24 V HN 0.935 nan 8.190 nan 0.000 0.424 25 L N 5.581 126.818 121.223 0.024 0.000 2.280 25 L HA 0.708 5.052 4.340 0.006 0.000 0.287 25 L C -0.600 176.261 176.870 -0.016 0.000 1.023 25 L CA 0.301 55.168 54.840 0.046 0.000 0.819 25 L CB 1.292 43.386 42.059 0.059 0.000 1.212 25 L HN 0.865 nan 8.230 nan 0.000 0.420 26 D N 3.172 123.576 120.400 0.007 0.000 2.185 26 D HA 0.668 5.312 4.640 0.006 0.000 0.247 26 D C 0.781 177.088 176.300 0.010 0.000 1.027 26 D CA 0.659 54.658 54.000 -0.002 0.000 0.861 26 D CB 1.613 42.417 40.800 0.006 0.000 1.202 26 D HN 0.784 nan 8.370 nan 0.000 0.453 27 G N 2.859 111.654 108.800 -0.009 0.000 2.179 27 G HA2 -0.189 3.775 3.960 0.006 0.000 0.220 27 G HA3 -0.189 3.775 3.960 0.006 0.000 0.220 27 G C 0.181 175.083 174.900 0.004 0.000 0.990 27 G CA -0.227 44.870 45.100 -0.005 0.000 0.646 27 G HN 0.431 nan 8.290 nan 0.000 0.517 28 M N 1.267 120.863 119.600 -0.006 0.000 2.217 28 M HA 0.263 4.747 4.480 0.006 0.000 0.352 28 M C -2.006 174.296 176.300 0.002 0.000 1.376 28 M CA -1.522 53.779 55.300 0.002 0.000 1.107 28 M CB 0.088 32.672 32.600 -0.025 0.000 1.723 28 M HN -0.053 nan 8.290 nan 0.000 0.461 29 P HA 0.064 nan 4.420 nan 0.000 0.269 29 P C -0.387 176.929 177.300 0.026 0.000 1.215 29 P CA -0.199 62.907 63.100 0.010 0.000 0.780 29 P CB 0.462 32.170 31.700 0.014 0.000 0.898 30 S N 0.557 116.270 115.700 0.022 0.000 2.614 30 S HA 0.491 4.964 4.470 0.006 0.000 0.265 30 S C 1.116 175.758 174.600 0.071 0.000 1.303 30 S CA 0.184 58.413 58.200 0.048 0.000 1.000 30 S CB 0.243 63.459 63.200 0.028 0.000 0.935 30 S HN 0.953 nan 8.310 nan 0.000 0.551 31 G N 0.272 109.150 108.800 0.130 0.000 2.141 31 G HA2 -0.203 3.760 3.960 0.006 0.000 0.242 31 G HA3 -0.203 3.760 3.960 0.006 0.000 0.242 31 G C -0.108 175.004 174.900 0.354 0.000 0.982 31 G CA 0.055 45.249 45.100 0.156 0.000 0.662 31 G HN 0.797 nan 8.290 nan 0.000 0.527 32 I N 1.198 121.949 120.570 0.302 0.000 2.325 32 I HA 0.237 4.410 4.170 0.006 0.000 0.291 32 I C 0.900 177.064 176.117 0.078 0.000 1.019 32 I CA -0.642 60.776 61.300 0.196 0.000 1.302 32 I CB 1.338 39.393 38.000 0.092 0.000 1.401 32 I HN 0.062 nan 8.210 nan 0.000 0.485 33 K N 7.033 127.344 120.400 -0.148 0.000 2.447 33 K HA 0.138 4.462 4.320 0.006 0.000 0.281 33 K C -0.338 176.018 176.600 -0.406 0.000 1.031 33 K CA -0.461 55.386 56.287 -0.733 0.000 1.019 33 K CB 0.535 32.674 32.500 -0.601 0.000 0.918 33 K HN 0.424 nan 8.250 nan 0.000 0.476 34 I N 4.459 124.762 120.570 -0.446 0.000 2.436 34 I HA -0.038 4.136 4.170 0.006 0.000 0.289 34 I C 0.370 176.178 176.117 -0.515 0.000 1.083 34 I CA -0.044 60.999 61.300 -0.428 0.000 1.372 34 I CB 0.496 38.175 38.000 -0.536 0.000 1.408 34 I HN 0.643 nan 8.210 nan 0.000 0.516 35 D N 6.733 126.893 120.400 -0.399 0.000 2.483 35 D HA 0.022 4.666 4.640 0.006 0.000 0.220 35 D C 0.902 177.017 176.300 -0.309 0.000 1.173 35 D CA -0.255 53.573 54.000 -0.286 0.000 0.964 35 D CB 0.273 40.947 40.800 -0.209 0.000 1.046 35 D HN 0.318 nan 8.370 nan 0.000 0.517 36 Y N 1.892 122.110 120.300 -0.137 0.000 2.274 36 Y HA -0.175 4.379 4.550 0.006 0.000 0.290 36 Y C 2.430 178.252 175.900 -0.129 0.000 1.145 36 Y CA 1.206 59.229 58.100 -0.129 0.000 1.203 36 Y CB -0.328 38.078 38.460 -0.091 0.000 0.984 36 Y HN 0.506 nan 8.280 nan 0.000 0.533 37 A N -0.143 122.690 122.820 0.022 0.000 1.877 37 A HA -0.179 4.144 4.320 0.006 0.000 0.216 37 A C 2.189 179.726 177.584 -0.077 0.000 1.186 37 A CA 1.666 53.689 52.037 -0.024 0.000 0.620 37 A CB -1.060 17.923 19.000 -0.029 0.000 0.822 37 A HN 0.410 nan 8.150 nan 0.000 0.443 38 L N -0.699 120.452 121.223 -0.119 0.000 2.017 38 L HA -0.126 4.218 4.340 0.006 0.000 0.208 38 L C 2.254 179.005 176.870 -0.198 0.000 1.073 38 L CA 2.135 56.880 54.840 -0.157 0.000 0.745 38 L CB -0.708 41.240 42.059 -0.185 0.000 0.894 38 L HN 0.343 nan 8.230 nan 0.000 0.432 39 L N 0.020 121.089 121.223 -0.256 0.000 2.012 39 L HA -0.255 4.088 4.340 0.006 0.000 0.210 39 L C 2.554 179.309 176.870 -0.192 0.000 1.073 39 L CA 2.361 57.017 54.840 -0.307 0.000 0.748 39 L CB -0.941 40.893 42.059 -0.375 0.000 0.891 39 L HN 0.608 nan 8.230 nan 0.000 0.431 40 E N -0.892 119.235 120.200 -0.120 0.000 2.051 40 E HA -0.304 4.049 4.350 0.006 0.000 0.192 40 E C 2.036 178.574 176.600 -0.104 0.000 0.991 40 E CA 1.499 57.846 56.400 -0.089 0.000 0.799 40 E CB -0.213 29.454 29.700 -0.054 0.000 0.748 40 E HN 0.614 nan 8.360 nan 0.000 0.449 41 N N 0.220 118.855 118.700 -0.108 0.000 2.166 41 N HA -0.170 4.574 4.740 0.006 0.000 0.186 41 N C 1.694 177.135 175.510 -0.115 0.000 1.019 41 N CA 1.329 54.314 53.050 -0.109 0.000 0.856 41 N CB 0.052 38.481 38.487 -0.098 0.000 0.993 41 N HN 0.156 nan 8.380 nan 0.000 0.426 42 E N -0.075 120.046 120.200 -0.132 0.000 2.077 42 E HA -0.159 4.195 4.350 0.006 0.000 0.193 42 E C 1.834 178.370 176.600 -0.106 0.000 0.989 42 E CA 0.910 57.231 56.400 -0.132 0.000 0.800 42 E CB -0.245 29.356 29.700 -0.166 0.000 0.746 42 E HN 0.486 nan 8.360 nan 0.000 0.452 43 M N 0.632 120.166 119.600 -0.109 0.000 2.213 43 M HA -0.115 4.369 4.480 0.006 0.000 0.263 43 M C 2.136 178.397 176.300 -0.064 0.000 1.062 43 M CA 1.157 56.409 55.300 -0.080 0.000 1.105 43 M CB -0.860 31.691 32.600 -0.081 0.000 1.385 43 M HN 0.034 nan 8.290 nan 0.000 0.417 44 K N 0.475 120.824 120.400 -0.086 0.000 2.025 44 K HA -0.114 4.210 4.320 0.006 0.000 0.207 44 K C 2.130 178.703 176.600 -0.045 0.000 1.049 44 K CA 1.069 57.296 56.287 -0.100 0.000 0.933 44 K CB 0.014 32.418 32.500 -0.160 0.000 0.714 44 K HN 0.213 nan 8.250 nan 0.000 0.438 45 R N 0.464 120.944 120.500 -0.034 0.000 2.105 45 R HA -0.135 4.208 4.340 0.006 0.000 0.239 45 R C 2.527 178.894 176.300 0.112 0.000 1.135 45 R CA 1.424 57.545 56.100 0.037 0.000 0.967 45 R CB -0.355 29.884 30.300 -0.101 0.000 0.861 45 R HN 0.279 nan 8.270 nan 0.000 0.442 46 R N 1.451 121.972 120.500 0.035 0.000 2.170 46 R HA -0.162 4.182 4.340 0.006 0.000 0.242 46 R C 0.745 177.093 176.300 0.079 0.000 1.145 46 R CA 1.435 57.568 56.100 0.054 0.000 0.984 46 R CB 0.061 30.369 30.300 0.015 0.000 0.869 46 R HN 0.316 nan 8.270 nan 0.000 0.455 47 Q N -0.671 119.166 119.800 0.062 0.000 2.297 47 Q HA 0.156 4.499 4.340 0.006 0.000 0.265 47 Q C 0.736 176.768 176.000 0.053 0.000 0.904 47 Q CA 0.248 56.078 55.803 0.044 0.000 0.969 47 Q CB 0.879 29.625 28.738 0.014 0.000 1.115 47 Q HN 0.603 nan 8.270 nan 0.000 0.433 48 G N 0.973 109.832 108.800 0.098 0.000 2.746 48 G HA2 -0.412 3.552 3.960 0.006 0.000 0.236 48 G HA3 -0.412 3.552 3.960 0.006 0.000 0.236 48 G C 0.714 175.608 174.900 -0.010 0.000 1.172 48 G CA 0.253 45.337 45.100 -0.027 0.000 0.736 48 G HN 0.975 nan 8.290 nan 0.000 0.519 49 G N 0.862 109.700 108.800 0.063 0.000 2.354 49 G HA2 0.015 3.978 3.960 0.006 0.000 0.278 49 G HA3 0.015 3.978 3.960 0.006 0.000 0.278 49 G C 0.538 175.486 174.900 0.080 0.000 0.953 49 G CA 1.661 46.815 45.100 0.090 0.000 1.346 49 G HN 1.620 nan 8.290 nan 0.000 0.467 50 R N 0.332 120.879 120.500 0.078 0.000 2.221 50 R HA 0.405 4.749 4.340 0.006 0.000 0.157 50 R C 1.446 177.823 176.300 0.128 0.000 0.876 50 R CA -0.077 56.053 56.100 0.050 0.000 1.500 50 R CB 0.090 30.400 30.300 0.016 0.000 1.353 50 R HN 0.204 nan 8.270 nan 0.000 0.598 51 N N 0.108 118.846 118.700 0.062 0.000 2.143 51 N HA 0.005 4.748 4.740 0.006 0.000 0.190 51 N C 0.389 175.861 175.510 -0.064 0.000 1.058 51 N CA 0.932 53.992 53.050 0.016 0.000 0.860 51 N CB -0.356 38.116 38.487 -0.025 0.000 1.044 51 N HN 0.177 nan 8.380 nan 0.000 0.445 52 V N 2.528 122.388 119.914 -0.089 0.000 2.686 52 V HA 0.262 4.385 4.120 0.006 0.000 0.295 52 V C -0.374 175.683 176.094 -0.061 0.000 1.055 52 V CA -0.018 62.163 62.300 -0.198 0.000 1.050 52 V CB 0.025 31.780 31.823 -0.112 0.000 0.984 52 V HN 0.285 nan 8.190 nan 0.000 0.482 53 F N 2.856 122.806 119.950 -0.000 0.000 2.719 53 F HA 0.789 5.319 4.527 0.006 0.000 0.309 53 F C -1.191 174.611 175.800 0.003 0.000 1.138 53 F CA -1.668 56.333 58.000 0.002 0.000 0.943 53 F CB 0.910 39.913 39.000 0.005 0.000 1.304 53 F HN 0.268 nan 8.300 nan 0.000 0.445 54 I N 0.940 121.708 120.570 0.330 0.000 2.750 54 I HA 0.420 4.593 4.170 0.006 0.000 0.308 54 I C 0.075 176.315 176.117 0.205 0.000 1.016 54 I CA -1.285 60.143 61.300 0.212 0.000 1.098 54 I CB 2.412 40.475 38.000 0.106 0.000 1.279 54 I HN 0.843 nan 8.210 nan 0.000 0.454 55 T N 1.028 115.667 114.554 0.143 0.000 2.704 55 T HA 0.006 4.360 4.350 0.006 0.000 0.271 55 T C -1.960 172.769 174.700 0.048 0.000 1.000 55 T CA -0.824 61.329 62.100 0.088 0.000 1.216 55 T CB -0.207 68.696 68.868 0.059 0.000 0.961 55 T HN 0.374 nan 8.240 nan 0.000 0.515 56 P HA -0.118 nan 4.420 nan 0.000 0.224 56 P C 1.531 178.834 177.300 0.005 0.000 1.142 56 P CA 0.775 63.872 63.100 -0.006 0.000 0.778 56 P CB 0.086 31.757 31.700 -0.047 0.000 0.764 57 R N 0.857 121.363 120.500 0.011 0.000 2.109 57 R HA -0.139 4.204 4.340 0.006 0.000 0.227 57 R C 2.088 178.398 176.300 0.016 0.000 1.132 57 R CA 1.860 57.967 56.100 0.011 0.000 0.907 57 R CB -0.751 29.555 30.300 0.010 0.000 0.825 57 R HN 0.320 nan 8.270 nan 0.000 0.432 58 K N 0.414 120.825 120.400 0.019 0.000 2.487 58 K HA 0.059 4.382 4.320 0.006 0.000 0.192 58 K C 1.059 177.673 176.600 0.024 0.000 1.027 58 K CA 0.589 56.888 56.287 0.020 0.000 1.054 58 K CB 0.415 32.926 32.500 0.018 0.000 0.824 58 K HN 0.086 nan 8.250 nan 0.000 0.510 59 E N 1.590 121.806 120.200 0.026 0.000 2.033 59 E HA 0.071 4.425 4.350 0.006 0.000 0.194 59 E C -0.108 176.507 176.600 0.025 0.000 0.960 59 E CA 0.903 57.320 56.400 0.029 0.000 0.842 59 E CB 0.061 29.782 29.700 0.036 0.000 0.816 59 E HN 0.306 nan 8.360 nan 0.000 0.468 60 D N -0.310 120.102 120.400 0.020 0.000 2.758 60 D HA 0.191 4.835 4.640 0.006 0.000 0.279 60 D C -1.176 175.138 176.300 0.023 0.000 1.111 60 D CA -0.658 53.354 54.000 0.021 0.000 1.109 60 D CB 0.558 41.367 40.800 0.014 0.000 1.428 60 D HN -0.184 nan 8.370 nan 0.000 0.586 61 D N 0.392 120.808 120.400 0.026 0.000 2.777 61 D HA 0.039 4.683 4.640 0.006 0.000 0.218 61 D C -0.556 175.759 176.300 0.026 0.000 1.153 61 D CA 1.065 55.083 54.000 0.030 0.000 0.846 61 D CB 0.239 41.050 40.800 0.018 0.000 1.209 61 D HN 0.140 nan 8.370 nan 0.000 0.517 62 K N 0.254 120.680 120.400 0.044 0.000 2.501 62 K HA 0.512 4.836 4.320 0.006 0.000 0.252 62 K C -1.437 175.192 176.600 0.048 0.000 0.934 62 K CA -0.980 55.334 56.287 0.044 0.000 0.797 62 K CB 2.376 34.918 32.500 0.070 0.000 1.270 62 K HN 0.077 nan 8.250 nan 0.000 0.431 63 V N 2.251 122.186 119.914 0.034 0.000 2.385 63 V HA 0.145 4.269 4.120 0.006 0.000 0.269 63 V C -0.009 176.146 176.094 0.100 0.000 1.043 63 V CA -0.337 61.991 62.300 0.047 0.000 0.906 63 V CB 0.941 32.752 31.823 -0.020 0.000 0.995 63 V HN 0.744 nan 8.190 nan 0.000 0.467 64 E N 5.494 125.768 120.200 0.123 0.000 2.073 64 E HA 0.380 4.733 4.350 0.006 0.000 0.269 64 E C -0.706 176.005 176.600 0.184 0.000 0.917 64 E CA -0.601 55.887 56.400 0.147 0.000 0.757 64 E CB 0.941 30.735 29.700 0.157 0.000 1.111 64 E HN 0.644 nan 8.360 nan 0.000 0.410 65 I N 4.608 125.304 120.570 0.209 0.000 2.436 65 I HA -0.022 4.151 4.170 0.006 0.000 0.289 65 I C 1.692 177.902 176.117 0.156 0.000 1.083 65 I CA 0.157 61.591 61.300 0.223 0.000 1.372 65 I CB 1.012 39.165 38.000 0.255 0.000 1.408 65 I HN 0.611 nan 8.210 nan 0.000 0.516 66 T N 0.596 115.223 114.554 0.122 0.000 3.051 66 T HA 0.127 4.481 4.350 0.006 0.000 0.255 66 T C 0.604 175.347 174.700 0.071 0.000 1.085 66 T CA 0.321 62.471 62.100 0.085 0.000 1.109 66 T CB 0.131 69.032 68.868 0.054 0.000 0.921 66 T HN 0.661 nan 8.240 nan 0.000 0.488 67 S N -1.663 114.075 115.700 0.065 0.000 2.636 67 S HA 0.588 5.062 4.470 0.006 0.000 0.268 67 S C 0.773 175.392 174.600 0.031 0.000 1.159 67 S CA -0.163 58.066 58.200 0.048 0.000 0.815 67 S CB 0.953 64.167 63.200 0.024 0.000 1.130 67 S HN 1.248 nan 8.310 nan 0.000 0.471 68 G N -0.896 107.920 108.800 0.027 0.000 2.179 68 G HA2 -0.161 3.803 3.960 0.006 0.000 0.260 68 G HA3 -0.161 3.803 3.960 0.006 0.000 0.260 68 G C -0.092 174.836 174.900 0.046 0.000 0.977 68 G CA 0.198 45.302 45.100 0.006 0.000 0.641 68 G HN 1.536 nan 8.290 nan 0.000 0.533 69 V N 0.159 120.136 119.914 0.105 0.000 2.709 69 V HA 0.785 4.908 4.120 0.006 0.000 0.308 69 V C -0.925 175.336 176.094 0.277 0.000 1.062 69 V CA -0.856 61.544 62.300 0.166 0.000 0.901 69 V CB 2.029 33.941 31.823 0.148 0.000 1.003 69 V HN 0.518 nan 8.190 nan 0.000 0.425 70 F N 3.286 123.306 119.950 0.118 0.000 2.562 70 F HA 0.505 5.035 4.527 0.006 0.000 0.319 70 F C 0.525 176.426 175.800 0.168 0.000 1.154 70 F CA -0.852 57.218 58.000 0.117 0.000 0.931 70 F CB 1.428 40.480 39.000 0.087 0.000 1.198 70 F HN 0.798 nan 8.300 nan 0.000 0.444 71 E N 4.903 124.839 120.200 -0.439 0.000 2.269 71 E HA -0.283 4.071 4.350 0.006 0.000 0.223 71 E C -0.544 176.063 176.600 0.012 0.000 1.244 71 E CA 0.992 57.193 56.400 -0.333 0.000 0.713 71 E CB -1.107 28.234 29.700 -0.599 0.000 1.178 71 E HN 0.823 nan 8.360 nan 0.000 0.370 72 D N -2.605 117.835 120.400 0.066 0.000 3.041 72 D HA -0.216 4.427 4.640 0.006 0.000 0.220 72 D C -0.325 175.854 176.300 -0.202 0.000 1.157 72 D CA 1.438 55.460 54.000 0.036 0.000 0.876 72 D CB -1.346 39.457 40.800 0.006 0.000 1.107 72 D HN 0.272 nan 8.370 nan 0.000 0.422 73 F N 0.523 120.498 119.950 0.042 0.000 2.565 73 F HA 0.300 4.830 4.527 0.006 0.000 0.313 73 F C 0.671 176.510 175.800 0.066 0.000 1.091 73 F CA -0.842 57.183 58.000 0.043 0.000 0.915 73 F CB 1.552 40.578 39.000 0.043 0.000 1.208 73 F HN -0.197 nan 8.300 nan 0.000 0.453 74 S N -0.525 115.310 115.700 0.226 0.000 2.560 74 S HA 0.145 4.618 4.470 0.006 0.000 0.284 74 S C 0.829 175.522 174.600 0.155 0.000 1.327 74 S CA 0.111 58.391 58.200 0.134 0.000 1.055 74 S CB 1.012 64.258 63.200 0.077 0.000 0.868 74 S HN 0.832 nan 8.310 nan 0.000 0.506 75 T N -1.415 113.205 114.554 0.110 0.000 3.044 75 T HA 0.457 4.810 4.350 0.006 0.000 0.250 75 T C 1.509 176.231 174.700 0.036 0.000 1.081 75 T CA 0.398 62.551 62.100 0.089 0.000 1.040 75 T CB -0.387 68.525 68.868 0.074 0.000 0.962 75 T HN 1.805 nan 8.240 nan 0.000 0.506 76 G N 1.384 110.197 108.800 0.021 0.000 2.213 76 G HA2 -0.218 3.745 3.960 0.006 0.000 0.226 76 G HA3 -0.218 3.745 3.960 0.006 0.000 0.226 76 G C 0.367 175.256 174.900 -0.017 0.000 0.992 76 G CA 0.276 45.375 45.100 -0.002 0.000 0.632 76 G HN 1.107 nan 8.290 nan 0.000 0.511 77 T N -0.874 113.671 114.554 -0.015 0.000 2.897 77 T HA 0.669 5.023 4.350 0.006 0.000 0.278 77 T C -2.646 172.036 174.700 -0.030 0.000 0.981 77 T CA -1.550 60.537 62.100 -0.022 0.000 0.973 77 T CB 1.901 70.758 68.868 -0.018 0.000 1.092 77 T HN 0.038 nan 8.240 nan 0.000 0.543 78 P HA 0.203 nan 4.420 nan 0.000 0.262 78 P C -0.699 176.570 177.300 -0.052 0.000 1.182 78 P CA 0.124 63.201 63.100 -0.038 0.000 0.761 78 P CB 0.058 31.742 31.700 -0.026 0.000 0.795 79 I N 3.190 123.707 120.570 -0.090 0.000 2.282 79 I HA 0.262 4.435 4.170 0.006 0.000 0.290 79 I C 1.142 177.235 176.117 -0.041 0.000 1.090 79 I CA -0.098 61.128 61.300 -0.123 0.000 1.231 79 I CB 0.693 38.472 38.000 -0.369 0.000 1.434 79 I HN 0.360 nan 8.210 nan 0.000 0.487 80 G N 6.204 114.989 108.800 -0.024 0.000 2.420 80 G HA2 0.638 4.601 3.960 0.006 0.000 0.284 80 G HA3 0.638 4.601 3.960 0.006 0.000 0.284 80 G C -0.925 173.998 174.900 0.037 0.000 1.177 80 G CA -0.221 44.825 45.100 -0.089 0.000 0.841 80 G HN 0.542 nan 8.290 nan 0.000 0.527 81 F N -0.541 119.348 119.950 -0.103 0.000 2.641 81 F HA 0.740 5.270 4.527 0.006 0.000 0.308 81 F C -1.313 174.383 175.800 -0.173 0.000 1.105 81 F CA -1.656 56.300 58.000 -0.074 0.000 0.964 81 F CB 1.276 40.289 39.000 0.021 0.000 1.294 81 F HN 0.376 nan 8.300 nan 0.000 0.442 82 L N 3.377 124.614 121.223 0.023 0.000 2.341 82 L HA 0.719 5.062 4.340 0.006 0.000 0.267 82 L C -0.849 175.917 176.870 -0.174 0.000 1.009 82 L CA -1.033 53.688 54.840 -0.198 0.000 0.819 82 L CB 2.507 44.397 42.059 -0.282 0.000 1.323 82 L HN 0.676 nan 8.230 nan 0.000 0.425 83 I N 1.259 121.663 120.570 -0.277 0.000 2.468 83 I HA 0.320 4.493 4.170 0.006 0.000 0.285 83 I C -0.765 175.187 176.117 -0.274 0.000 1.039 83 I CA -0.618 60.569 61.300 -0.188 0.000 1.074 83 I CB 1.400 39.385 38.000 -0.026 0.000 1.228 83 I HN 0.502 nan 8.210 nan 0.000 0.436 84 H N 6.292 125.380 119.070 0.029 0.000 2.487 84 H HA 0.535 5.095 4.556 0.006 0.000 0.333 84 H C -0.530 174.809 175.328 0.018 0.000 1.114 84 H CA -0.385 55.675 56.048 0.020 0.000 1.310 84 H CB 1.600 31.373 29.762 0.018 0.000 1.462 84 H HN 0.670 nan 8.280 nan 0.000 0.516 85 N N 0.978 119.757 118.700 0.131 0.000 3.449 85 N HA 0.091 4.834 4.740 0.006 0.000 0.312 85 N C -1.398 174.147 175.510 0.058 0.000 1.582 85 N CA -0.773 52.322 53.050 0.076 0.000 0.850 85 N CB 1.925 40.441 38.487 0.049 0.000 1.822 85 N HN 0.589 nan 8.380 nan 0.000 0.577 86 Q N -0.348 119.475 119.800 0.039 0.000 3.166 86 Q HA -0.133 4.210 4.340 0.006 0.000 0.045 86 Q C -1.287 174.728 176.000 0.026 0.000 1.672 86 Q CA 0.561 56.381 55.803 0.028 0.000 0.274 86 Q CB -0.238 28.516 28.738 0.026 0.000 0.584 86 Q HN 0.899 nan 8.270 nan 0.000 0.322 87 R N 0.632 121.145 120.500 0.022 0.000 2.604 87 R HA 0.813 5.156 4.340 0.006 0.000 0.261 87 R C -1.100 175.213 176.300 0.021 0.000 1.080 87 R CA -0.038 56.074 56.100 0.020 0.000 0.917 87 R CB 0.612 30.925 30.300 0.020 0.000 1.252 87 R HN 1.552 nan 8.270 nan 0.000 0.456 88 A N 1.925 124.757 122.820 0.020 0.000 2.431 88 A HA -0.090 4.234 4.320 0.006 0.000 0.685 88 A C -0.501 177.100 177.584 0.029 0.000 0.140 88 A CA 0.249 52.299 52.037 0.023 0.000 0.038 88 A CB -0.267 18.748 19.000 0.025 0.000 3.966 88 A HN 0.813 nan 8.150 nan 0.000 0.547 89 R N 1.408 121.925 120.500 0.027 0.000 2.643 89 R HA 0.505 4.848 4.340 0.006 0.000 0.270 89 R C 1.283 177.615 176.300 0.053 0.000 1.061 89 R CA 0.314 56.434 56.100 0.033 0.000 1.107 89 R CB 0.376 30.690 30.300 0.024 0.000 0.999 89 R HN 1.432 nan 8.270 nan 0.000 0.460 90 S N 1.785 117.532 115.700 0.078 0.000 2.521 90 S HA 0.452 4.926 4.470 0.006 0.000 0.278 90 S C 0.523 175.187 174.600 0.107 0.000 1.140 90 S CA -0.507 57.784 58.200 0.152 0.000 1.028 90 S CB 1.349 64.698 63.200 0.248 0.000 1.203 90 S HN 0.508 nan 8.310 nan 0.000 0.491 91 K N -0.192 120.280 120.400 0.121 0.000 3.038 91 K HA 0.363 4.686 4.320 0.006 0.000 0.232 91 K C 0.181 176.756 176.600 -0.042 0.000 1.124 91 K CA 0.184 56.426 56.287 -0.074 0.000 1.232 91 K CB -0.148 32.158 32.500 -0.322 0.000 1.767 91 K HN 0.541 nan 8.250 nan 0.000 0.463 92 D N -2.370 117.953 120.400 -0.128 0.000 2.410 92 D HA 0.091 4.735 4.640 0.006 0.000 0.218 92 D C -0.325 176.062 176.300 0.144 0.000 1.359 92 D CA 0.060 54.060 54.000 0.000 0.000 1.348 92 D CB 0.220 40.976 40.800 -0.073 0.000 1.797 92 D HN 0.251 nan 8.370 nan 0.000 0.409 93 Y N 0.706 120.962 120.300 -0.073 0.000 4.851 93 Y HA -0.233 4.320 4.550 0.005 0.000 0.235 93 Y C -0.947 174.933 175.900 -0.034 0.000 0.998 93 Y CA 1.138 59.190 58.100 -0.080 0.000 1.980 93 Y CB -1.449 36.995 38.460 -0.027 0.000 1.561 93 Y HN 0.012 nan 8.280 nan 0.000 0.585 94 D N -1.220 119.224 120.400 0.075 0.000 2.625 94 D HA 0.131 4.775 4.640 0.006 0.000 0.203 94 D C 0.007 176.326 176.300 0.032 0.000 1.230 94 D CA -0.203 53.837 54.000 0.067 0.000 0.784 94 D CB 0.056 40.930 40.800 0.123 0.000 1.936 94 D HN 0.169 nan 8.370 nan 0.000 0.522 95 N N 1.619 120.333 118.700 0.022 0.000 2.125 95 N HA 0.012 4.756 4.740 0.006 0.000 0.241 95 N C 0.624 176.141 175.510 0.012 0.000 1.273 95 N CA -0.106 52.949 53.050 0.009 0.000 0.947 95 N CB -0.167 38.326 38.487 0.009 0.000 1.036 95 N HN 0.436 nan 8.380 nan 0.000 0.409 96 I N 1.369 121.942 120.570 0.005 0.000 2.705 96 I HA -0.038 4.136 4.170 0.006 0.000 0.291 96 I C 0.458 176.586 176.117 0.018 0.000 1.146 96 I CA 0.388 61.687 61.300 -0.001 0.000 1.383 96 I CB -0.322 37.668 38.000 -0.017 0.000 1.454 96 I HN 0.169 nan 8.210 nan 0.000 0.581 97 K N 5.956 126.384 120.400 0.047 0.000 2.686 97 K HA 0.095 4.418 4.320 0.006 0.000 0.244 97 K C 0.180 176.865 176.600 0.142 0.000 1.262 97 K CA 0.060 56.441 56.287 0.157 0.000 1.199 97 K CB -0.247 32.317 32.500 0.106 0.000 1.428 97 K HN 0.530 nan 8.250 nan 0.000 0.247 98 N N 1.430 120.137 118.700 0.012 0.000 2.240 98 N HA 0.078 4.822 4.740 0.006 0.000 0.240 98 N C -0.734 174.600 175.510 -0.293 0.000 1.277 98 N CA -0.068 52.925 53.050 -0.094 0.000 0.873 98 N CB 0.661 39.091 38.487 -0.096 0.000 1.222 98 N HN 0.168 nan 8.380 nan 0.000 0.507 99 L N -2.493 118.560 121.223 -0.283 0.000 2.301 99 L HA 0.738 5.081 4.340 0.006 0.000 0.264 99 L C -0.603 176.006 176.870 -0.435 0.000 1.016 99 L CA -1.084 53.477 54.840 -0.465 0.000 0.821 99 L CB 0.096 42.014 42.059 -0.234 0.000 1.346 99 L HN -0.276 nan 8.230 nan 0.000 0.429 100 F N 0.517 120.433 119.950 -0.058 0.000 2.390 100 F HA 0.562 5.093 4.527 0.006 0.000 0.361 100 F C 0.727 176.495 175.800 -0.054 0.000 1.124 100 F CA -0.536 57.441 58.000 -0.038 0.000 1.149 100 F CB 0.331 39.397 39.000 0.110 0.000 1.160 100 F HN 0.337 nan 8.300 nan 0.000 0.501 101 R N 4.063 124.581 120.500 0.029 0.000 2.401 101 R HA 0.228 4.572 4.340 0.006 0.000 0.299 101 R C -2.448 173.982 176.300 0.217 0.000 1.064 101 R CA -1.676 54.428 56.100 0.007 0.000 1.000 101 R CB 0.051 30.131 30.300 -0.366 0.000 0.973 101 R HN 0.274 nan 8.270 nan 0.000 0.438 102 P HA -0.094 nan 4.420 nan 0.000 0.263 102 P C -0.114 177.280 177.300 0.157 0.000 1.175 102 P CA 0.720 63.902 63.100 0.136 0.000 0.761 102 P CB 0.594 32.345 31.700 0.085 0.000 0.794 103 S N -1.171 114.559 115.700 0.050 0.000 3.127 103 S HA -0.218 4.256 4.470 0.006 0.000 0.281 103 S C 0.334 174.861 174.600 -0.123 0.000 1.293 103 S CA 1.071 59.247 58.200 -0.041 0.000 1.156 103 S CB -2.130 61.020 63.200 -0.084 0.000 1.389 103 S HN 0.670 nan 8.310 nan 0.000 0.672 104 H N -0.845 118.250 119.070 0.042 0.000 2.544 104 H HA 0.699 5.258 4.556 0.006 0.000 0.342 104 H C 0.879 176.267 175.328 0.100 0.000 1.185 104 H CA 0.161 56.245 56.048 0.060 0.000 1.264 104 H CB 0.849 30.621 29.762 0.017 0.000 1.607 104 H HN 0.141 nan 8.280 nan 0.000 0.550 105 A N 0.862 123.848 122.820 0.276 0.000 2.238 105 A HA -0.055 4.268 4.320 0.006 0.000 0.208 105 A C 1.117 178.920 177.584 0.364 0.000 1.177 105 A CA 0.375 52.576 52.037 0.275 0.000 0.804 105 A CB -0.308 18.904 19.000 0.354 0.000 0.823 105 A HN 0.733 nan 8.150 nan 0.000 0.482 106 D N -0.036 120.542 120.400 0.296 0.000 2.133 106 D HA -0.232 4.411 4.640 0.006 0.000 0.192 106 D C 1.469 177.970 176.300 0.335 0.000 1.001 106 D CA 1.425 55.591 54.000 0.276 0.000 0.844 106 D CB -0.459 40.408 40.800 0.112 0.000 0.944 106 D HN 0.530 nan 8.370 nan 0.000 0.447 107 F N 1.955 121.900 119.950 -0.009 0.000 2.075 107 F HA -0.234 4.296 4.527 0.004 0.000 0.297 107 F C 2.590 178.345 175.800 -0.075 0.000 1.113 107 F CA 2.338 60.084 58.000 -0.423 0.000 1.218 107 F CB -0.691 38.043 39.000 -0.444 0.000 0.984 107 F HN 0.013 nan 8.300 nan 0.000 0.472 108 T N -2.221 112.306 114.554 -0.044 0.000 2.777 108 T HA -0.230 4.124 4.350 0.006 0.000 0.266 108 T C 1.870 176.475 174.700 -0.159 0.000 1.040 108 T CA 1.519 63.508 62.100 -0.183 0.000 1.141 108 T CB -1.248 67.518 68.868 -0.170 0.000 0.868 108 T HN 0.326 nan 8.240 nan 0.000 0.444 109 Y N 0.733 121.060 120.300 0.046 0.000 2.181 109 Y HA 0.056 4.609 4.550 0.005 0.000 0.288 109 Y C 2.216 178.182 175.900 0.110 0.000 1.146 109 Y CA 0.741 58.912 58.100 0.118 0.000 1.164 109 Y CB -0.858 37.726 38.460 0.205 0.000 0.982 109 Y HN 0.263 nan 8.280 nan 0.000 0.515 110 F N 0.074 120.109 119.950 0.142 0.000 2.095 110 F HA -0.263 4.268 4.527 0.006 0.000 0.298 110 F C 2.211 177.929 175.800 -0.137 0.000 1.104 110 F CA 2.111 60.138 58.000 0.045 0.000 1.232 110 F CB -0.658 38.394 39.000 0.086 0.000 0.987 110 F HN 0.096 nan 8.300 nan 0.000 0.475 111 H N -0.460 118.383 119.070 -0.379 0.000 2.395 111 H HA -0.042 4.518 4.556 0.005 0.000 0.299 111 H C 2.278 177.364 175.328 -0.403 0.000 1.070 111 H CA 1.799 57.553 56.048 -0.491 0.000 1.356 111 H CB -0.214 29.244 29.762 -0.508 0.000 1.401 111 H HN 0.222 nan 8.280 nan 0.000 0.524 112 K N -0.195 120.041 120.400 -0.273 0.000 2.057 112 K HA -0.145 4.179 4.320 0.006 0.000 0.206 112 K C 0.749 177.040 176.600 -0.515 0.000 1.050 112 K CA 1.477 57.491 56.287 -0.454 0.000 0.935 112 K CB 0.109 32.211 32.500 -0.662 0.000 0.715 112 K HN 0.284 nan 8.250 nan 0.000 0.439 113 Y N -1.223 119.031 120.300 -0.076 0.000 2.462 113 Y HA 0.261 4.815 4.550 0.005 0.000 0.253 113 Y C 1.507 177.319 175.900 -0.146 0.000 1.095 113 Y CA 0.213 58.276 58.100 -0.063 0.000 1.283 113 Y CB 0.834 39.315 38.460 0.035 0.000 1.138 113 Y HN 0.340 nan 8.280 nan 0.000 0.522 114 G N 0.990 109.669 108.800 -0.203 0.000 2.220 114 G HA2 -0.333 3.631 3.960 0.006 0.000 0.269 114 G HA3 -0.333 3.631 3.960 0.006 0.000 0.269 114 G C 0.323 175.118 174.900 -0.174 0.000 0.977 114 G CA 0.470 45.312 45.100 -0.431 0.000 0.634 114 G HN 0.313 nan 8.290 nan 0.000 0.539 115 I N 1.327 121.917 120.570 0.034 0.000 2.342 115 I HA 0.233 4.406 4.170 0.006 0.000 0.291 115 I C 1.015 177.263 176.117 0.218 0.000 1.010 115 I CA -0.682 60.683 61.300 0.109 0.000 1.308 115 I CB 0.972 39.017 38.000 0.074 0.000 1.400 115 I HN 0.043 nan 8.210 nan 0.000 0.488 116 R N 4.801 125.446 120.500 0.242 0.000 3.688 116 R HA 0.017 4.360 4.340 0.006 0.000 0.194 116 R C 0.191 176.586 176.300 0.158 0.000 1.677 116 R CA -0.147 56.109 56.100 0.260 0.000 1.351 116 R CB -0.266 30.153 30.300 0.199 0.000 1.338 116 R HN 0.613 nan 8.270 nan 0.000 0.731 117 D N 1.224 121.719 120.400 0.157 0.000 2.306 117 D HA -0.037 4.607 4.640 0.006 0.000 0.282 117 D C 0.233 176.595 176.300 0.102 0.000 1.195 117 D CA -0.081 53.953 54.000 0.055 0.000 0.955 117 D CB 0.221 41.028 40.800 0.011 0.000 0.921 117 D HN 0.082 nan 8.370 nan 0.000 0.269 118 F N 0.152 120.057 119.950 -0.076 0.000 2.018 118 F HA -0.201 4.329 4.527 0.005 0.000 0.384 118 F C -0.545 175.199 175.800 -0.093 0.000 1.147 118 F CA 0.594 58.556 58.000 -0.064 0.000 1.245 118 F CB -0.087 38.918 39.000 0.009 0.000 1.982 118 F HN 0.398 nan 8.300 nan 0.000 0.729 119 R N 3.155 123.110 120.500 -0.907 0.000 2.829 119 R HA 0.711 5.055 4.340 0.006 0.000 0.267 119 R C 0.474 176.400 176.300 -0.624 0.000 1.051 119 R CA -0.236 55.361 56.100 -0.838 0.000 0.927 119 R CB 0.522 30.568 30.300 -0.424 0.000 1.292 119 R HN 1.024 nan 8.270 nan 0.000 0.445 120 G N -0.738 107.855 108.800 -0.346 0.000 2.447 120 G HA2 0.367 4.331 3.960 0.006 0.000 0.269 120 G HA3 0.367 4.331 3.960 0.006 0.000 0.269 120 G C 0.286 175.148 174.900 -0.064 0.000 1.455 120 G CA 0.069 45.076 45.100 -0.155 0.000 1.061 120 G HN 1.303 nan 8.290 nan 0.000 0.545 121 G N -2.606 106.164 108.800 -0.049 0.000 2.171 121 G HA2 0.296 4.259 3.960 0.006 0.000 0.238 121 G HA3 0.296 4.259 3.960 0.006 0.000 0.238 121 G C 1.383 176.293 174.900 0.017 0.000 1.039 121 G CA 0.829 45.920 45.100 -0.015 0.000 0.759 121 G HN 2.477 nan 8.290 nan 0.000 0.501 122 G N -0.387 108.424 108.800 0.018 0.000 2.155 122 G HA2 -0.030 3.934 3.960 0.006 0.000 0.257 122 G HA3 -0.030 3.934 3.960 0.006 0.000 0.257 122 G C 0.962 175.938 174.900 0.126 0.000 0.983 122 G CA 1.516 46.657 45.100 0.067 0.000 0.676 122 G HN 2.695 nan 8.290 nan 0.000 0.528 123 R N -1.977 118.610 120.500 0.145 0.000 3.772 123 R HA -0.305 4.039 4.340 0.006 0.000 0.499 123 R C 1.493 177.892 176.300 0.165 0.000 0.241 123 R CA 2.137 58.362 56.100 0.209 0.000 1.562 123 R CB -1.767 28.723 30.300 0.317 0.000 0.987 123 R HN 1.369 nan 8.270 nan 0.000 0.571 124 S N 0.053 115.865 115.700 0.186 0.000 2.490 124 S HA -0.219 4.255 4.470 0.006 0.000 0.243 124 S C 1.129 175.817 174.600 0.146 0.000 1.052 124 S CA 1.866 60.162 58.200 0.160 0.000 1.254 124 S CB -0.493 62.843 63.200 0.227 0.000 1.191 124 S HN 0.577 nan 8.310 nan 0.000 0.422 125 S N 0.282 116.073 115.700 0.152 0.000 2.534 125 S HA 0.414 4.888 4.470 0.006 0.000 0.241 125 S C 1.527 176.194 174.600 0.111 0.000 1.334 125 S CA 0.585 58.864 58.200 0.132 0.000 0.978 125 S CB -0.756 62.523 63.200 0.132 0.000 0.925 125 S HN 1.529 nan 8.310 nan 0.000 0.522 126 A N 0.122 123.002 122.820 0.100 0.000 1.282 126 A HA -0.339 3.985 4.320 0.006 0.000 0.226 126 A C 1.794 179.423 177.584 0.076 0.000 0.465 126 A CA 2.251 54.336 52.037 0.081 0.000 1.095 126 A CB -1.973 17.071 19.000 0.074 0.000 1.470 126 A HN 0.671 nan 8.150 nan 0.000 0.723 127 R N -1.057 119.490 120.500 0.078 0.000 2.082 127 R HA -0.143 4.200 4.340 0.006 0.000 0.234 127 R C 2.103 178.452 176.300 0.081 0.000 1.136 127 R CA 1.569 57.712 56.100 0.072 0.000 0.935 127 R CB -0.379 29.966 30.300 0.074 0.000 0.842 127 R HN 0.725 nan 8.270 nan 0.000 0.430 128 E N 0.514 120.770 120.200 0.094 0.000 2.130 128 E HA -0.157 4.197 4.350 0.006 0.000 0.196 128 E C 2.073 178.734 176.600 0.101 0.000 0.998 128 E CA 1.324 57.785 56.400 0.102 0.000 0.806 128 E CB -0.185 29.582 29.700 0.112 0.000 0.738 128 E HN 0.197 nan 8.360 nan 0.000 0.459 129 S N 0.632 116.389 115.700 0.095 0.000 2.383 129 S HA -0.196 4.278 4.470 0.006 0.000 0.229 129 S C 2.022 176.666 174.600 0.073 0.000 1.030 129 S CA 1.132 59.384 58.200 0.087 0.000 1.002 129 S CB -0.213 63.037 63.200 0.082 0.000 0.829 129 S HN 0.439 nan 8.310 nan 0.000 0.467 130 A N 1.905 124.767 122.820 0.070 0.000 1.883 130 A HA -0.096 4.227 4.320 0.006 0.000 0.217 130 A C 2.006 179.645 177.584 0.092 0.000 1.186 130 A CA 1.313 53.385 52.037 0.059 0.000 0.624 130 A CB -0.628 18.405 19.000 0.055 0.000 0.822 130 A HN 0.417 nan 8.150 nan 0.000 0.444 131 I N -0.341 120.317 120.570 0.146 0.000 2.179 131 I HA -0.204 3.969 4.170 0.006 0.000 0.242 131 I C 2.578 178.833 176.117 0.229 0.000 1.088 131 I CA 1.543 63.004 61.300 0.267 0.000 1.357 131 I CB -1.407 36.709 38.000 0.194 0.000 1.051 131 I HN 0.354 nan 8.210 nan 0.000 0.409 132 R N 0.174 120.761 120.500 0.145 0.000 2.081 132 R HA -0.109 4.235 4.340 0.006 0.000 0.235 132 R C 2.357 178.695 176.300 0.063 0.000 1.131 132 R CA 1.160 57.328 56.100 0.114 0.000 0.960 132 R CB -0.414 29.944 30.300 0.096 0.000 0.856 132 R HN 0.200 nan 8.270 nan 0.000 0.436 133 V N 0.828 120.759 119.914 0.028 0.000 2.358 133 V HA -0.198 3.925 4.120 0.006 0.000 0.246 133 V C 2.396 178.424 176.094 -0.109 0.000 1.047 133 V CA 1.864 64.144 62.300 -0.033 0.000 1.035 133 V CB -0.656 31.146 31.823 -0.035 0.000 0.658 133 V HN 0.405 nan 8.190 nan 0.000 0.452 134 A N 0.204 122.940 122.820 -0.139 0.000 1.877 134 A HA -0.126 4.197 4.320 0.006 0.000 0.216 134 A C 2.433 179.814 177.584 -0.338 0.000 1.186 134 A CA 2.154 53.980 52.037 -0.351 0.000 0.620 134 A CB -0.817 17.865 19.000 -0.529 0.000 0.822 134 A HN 0.557 nan 8.150 nan 0.000 0.443 135 A N -0.522 122.251 122.820 -0.079 0.000 1.902 135 A HA 0.135 4.459 4.320 0.006 0.000 0.217 135 A C 2.425 180.071 177.584 0.105 0.000 1.181 135 A CA 1.874 54.015 52.037 0.174 0.000 0.623 135 A CB -1.427 17.739 19.000 0.277 0.000 0.818 135 A HN 0.786 nan 8.150 nan 0.000 0.443 136 G N -0.452 108.355 108.800 0.012 0.000 2.450 136 G HA2 -0.029 3.934 3.960 0.006 0.000 0.220 136 G HA3 -0.029 3.934 3.960 0.006 0.000 0.220 136 G C 1.677 176.525 174.900 -0.086 0.000 1.130 136 G CA 1.450 46.540 45.100 -0.017 0.000 0.760 136 G HN 0.800 nan 8.290 nan 0.000 0.557 137 A N 0.439 123.131 122.820 -0.214 0.000 1.902 137 A HA 0.141 4.464 4.320 0.006 0.000 0.217 137 A C 2.159 179.541 177.584 -0.338 0.000 1.181 137 A CA 1.255 53.090 52.037 -0.337 0.000 0.623 137 A CB -0.503 18.182 19.000 -0.526 0.000 0.818 137 A HN 0.340 nan 8.150 nan 0.000 0.443 138 F N 0.135 120.003 119.950 -0.136 0.000 2.146 138 F HA -0.080 4.451 4.527 0.006 0.000 0.298 138 F C 2.805 178.564 175.800 -0.069 0.000 1.096 138 F CA 0.888 58.822 58.000 -0.112 0.000 1.275 138 F CB -0.310 38.634 39.000 -0.094 0.000 1.008 138 F HN 0.263 nan 8.300 nan 0.000 0.480 139 A N 0.272 123.165 122.820 0.122 0.000 1.933 139 A HA -0.207 4.117 4.320 0.006 0.000 0.218 139 A C 2.173 179.767 177.584 0.017 0.000 1.175 139 A CA 1.638 53.717 52.037 0.069 0.000 0.628 139 A CB -0.591 18.443 19.000 0.056 0.000 0.814 139 A HN 0.319 nan 8.150 nan 0.000 0.444 140 K N -0.948 119.437 120.400 -0.026 0.000 2.057 140 K HA -0.090 4.233 4.320 0.006 0.000 0.207 140 K C 2.082 178.652 176.600 -0.049 0.000 1.049 140 K CA 1.668 57.924 56.287 -0.052 0.000 0.931 140 K CB -0.304 32.142 32.500 -0.090 0.000 0.714 140 K HN 0.512 nan 8.250 nan 0.000 0.440 141 M N 0.788 120.356 119.600 -0.054 0.000 2.108 141 M HA -0.199 4.285 4.480 0.006 0.000 0.261 141 M C 2.323 178.617 176.300 -0.010 0.000 1.066 141 M CA 1.473 56.746 55.300 -0.046 0.000 1.107 141 M CB -0.316 32.258 32.600 -0.044 0.000 1.356 141 M HN 0.207 nan 8.290 nan 0.000 0.406 142 L N 0.472 121.705 121.223 0.017 0.000 2.017 142 L HA -0.216 4.128 4.340 0.006 0.000 0.208 142 L C 2.204 179.079 176.870 0.008 0.000 1.073 142 L CA 1.404 56.258 54.840 0.024 0.000 0.745 142 L CB -0.188 41.895 42.059 0.041 0.000 0.894 142 L HN 0.282 nan 8.230 nan 0.000 0.432 143 L N -0.349 120.874 121.223 -0.001 0.000 2.131 143 L HA -0.227 4.116 4.340 0.006 0.000 0.210 143 L C 2.779 179.638 176.870 -0.018 0.000 1.092 143 L CA 1.329 56.163 54.840 -0.010 0.000 0.759 143 L CB -0.572 41.477 42.059 -0.017 0.000 0.903 143 L HN 0.330 nan 8.230 nan 0.000 0.435 144 R N 0.243 120.729 120.500 -0.024 0.000 2.120 144 R HA -0.154 4.189 4.340 0.006 0.000 0.234 144 R C 2.065 178.355 176.300 -0.017 0.000 1.123 144 R CA 1.014 57.098 56.100 -0.027 0.000 0.975 144 R CB 0.018 30.296 30.300 -0.037 0.000 0.866 144 R HN 0.255 nan 8.270 nan 0.000 0.446 145 E N 0.672 120.867 120.200 -0.009 0.000 2.267 145 E HA -0.184 4.170 4.350 0.006 0.000 0.197 145 E C 1.461 178.057 176.600 -0.006 0.000 0.998 145 E CA 1.383 57.782 56.400 -0.001 0.000 0.830 145 E CB -0.030 29.675 29.700 0.009 0.000 0.751 145 E HN 0.682 nan 8.360 nan 0.000 0.491 146 I N -4.661 115.902 120.570 -0.011 0.000 3.833 146 I HA 0.464 4.638 4.170 0.006 0.000 0.328 146 I C 0.830 176.938 176.117 -0.016 0.000 1.554 146 I CA 0.099 61.390 61.300 -0.015 0.000 1.116 146 I CB 0.495 38.484 38.000 -0.017 0.000 1.182 146 I HN -0.027 nan 8.210 nan 0.000 0.459 147 G N 2.239 111.028 108.800 -0.018 0.000 2.176 147 G HA2 -0.244 3.720 3.960 0.006 0.000 0.252 147 G HA3 -0.244 3.720 3.960 0.006 0.000 0.252 147 G C -0.122 174.762 174.900 -0.027 0.000 1.024 147 G CA 0.318 45.406 45.100 -0.021 0.000 0.755 147 G HN 0.535 nan 8.290 nan 0.000 0.507 148 I N -0.403 120.149 120.570 -0.029 0.000 2.441 148 I HA 0.681 4.854 4.170 0.006 0.000 0.295 148 I C 0.064 176.152 176.117 -0.047 0.000 0.994 148 I CA -1.162 60.116 61.300 -0.036 0.000 1.144 148 I CB 2.037 40.020 38.000 -0.029 0.000 1.314 148 I HN 0.003 nan 8.210 nan 0.000 0.445 149 V N 5.962 125.839 119.914 -0.062 0.000 2.876 149 V HA 0.555 4.679 4.120 0.006 0.000 0.312 149 V C -1.142 174.895 176.094 -0.096 0.000 1.085 149 V CA -0.272 61.981 62.300 -0.078 0.000 0.945 149 V CB 2.053 33.823 31.823 -0.087 0.000 1.017 149 V HN 0.907 nan 8.190 nan 0.000 0.428 150 C N 4.581 123.823 119.300 -0.097 0.000 2.507 150 C HA 0.846 5.310 4.460 0.006 0.000 0.319 150 C C -0.264 174.652 174.990 -0.124 0.000 1.208 150 C CA -0.487 58.469 59.018 -0.104 0.000 1.619 150 C CB 1.039 28.737 27.740 -0.069 0.000 2.230 150 C HN 1.011 nan 8.230 nan 0.000 0.492 151 E N 0.560 120.667 120.200 -0.155 0.000 2.433 151 E HA 0.719 5.072 4.350 0.006 0.000 0.278 151 E C -1.037 175.562 176.600 -0.001 0.000 0.976 151 E CA -0.423 55.897 56.400 -0.134 0.000 0.793 151 E CB 2.383 31.885 29.700 -0.331 0.000 1.311 151 E HN 0.810 nan 8.360 nan 0.000 0.460 152 S N -0.578 115.231 115.700 0.182 0.000 2.672 152 S HA 0.951 5.424 4.470 0.006 0.000 0.271 152 S C -0.501 174.239 174.600 0.233 0.000 1.171 152 S CA -0.286 58.070 58.200 0.260 0.000 0.817 152 S CB 2.044 65.294 63.200 0.083 0.000 1.150 152 S HN 0.869 nan 8.310 nan 0.000 0.478 153 G N -0.356 108.501 108.800 0.094 0.000 2.356 153 G HA2 0.473 4.437 3.960 0.006 0.000 0.294 153 G HA3 0.473 4.437 3.960 0.006 0.000 0.294 153 G C -2.048 172.868 174.900 0.027 0.000 1.423 153 G CA -0.770 44.336 45.100 0.009 0.000 0.806 153 G HN 0.676 nan 8.290 nan 0.000 0.527 154 I N 1.694 122.300 120.570 0.060 0.000 2.315 154 I HA 0.306 4.480 4.170 0.006 0.000 0.291 154 I C 1.335 177.467 176.117 0.025 0.000 1.006 154 I CA -0.505 60.825 61.300 0.049 0.000 1.265 154 I CB 1.105 39.145 38.000 0.066 0.000 1.387 154 I HN 0.658 nan 8.210 nan 0.000 0.475 155 I N 2.048 122.631 120.570 0.022 0.000 4.057 155 I HA 0.407 4.581 4.170 0.006 0.000 0.334 155 I C 0.389 176.537 176.117 0.052 0.000 1.308 155 I CA 0.152 61.490 61.300 0.063 0.000 1.125 155 I CB 0.506 38.549 38.000 0.072 0.000 1.034 155 I HN 0.573 nan 8.210 nan 0.000 0.401 156 E N 1.616 121.832 120.200 0.027 0.000 2.381 156 E HA 0.572 4.926 4.350 0.006 0.000 0.286 156 E C -1.778 174.835 176.600 0.021 0.000 0.960 156 E CA -0.636 55.779 56.400 0.025 0.000 0.793 156 E CB 2.743 32.459 29.700 0.027 0.000 1.225 156 E HN 0.261 nan 8.360 nan 0.000 0.420 157 I N 3.030 123.613 120.570 0.020 0.000 2.548 157 I HA 0.354 4.528 4.170 0.006 0.000 0.287 157 I C 0.656 176.786 176.117 0.023 0.000 1.103 157 I CA -0.403 60.907 61.300 0.017 0.000 1.049 157 I CB 2.015 40.017 38.000 0.002 0.000 1.232 157 I HN 0.894 nan 8.210 nan 0.000 0.429 158 G N 4.113 112.933 108.800 0.032 0.000 2.283 158 G HA2 -0.145 3.819 3.960 0.006 0.000 0.280 158 G HA3 -0.145 3.819 3.960 0.006 0.000 0.280 158 G C 1.018 175.938 174.900 0.034 0.000 1.029 158 G CA 0.767 45.887 45.100 0.033 0.000 0.840 158 G HN 1.600 nan 8.290 nan 0.000 0.505 159 G N -1.451 107.373 108.800 0.041 0.000 2.225 159 G HA2 -0.277 3.687 3.960 0.006 0.000 0.254 159 G HA3 -0.277 3.687 3.960 0.006 0.000 0.254 159 G C 0.483 175.401 174.900 0.031 0.000 0.988 159 G CA 0.298 45.422 45.100 0.041 0.000 0.625 159 G HN 1.327 nan 8.290 nan 0.000 0.527 160 I N 2.351 122.935 120.570 0.023 0.000 2.347 160 I HA 0.225 4.399 4.170 0.006 0.000 0.294 160 I C 0.624 176.750 176.117 0.016 0.000 1.090 160 I CA -0.034 61.274 61.300 0.013 0.000 1.314 160 I CB 0.563 38.566 38.000 0.006 0.000 1.423 160 I HN 0.062 nan 8.210 nan 0.000 0.503 161 K N 5.596 126.006 120.400 0.016 0.000 2.118 161 K HA 0.701 5.025 4.320 0.006 0.000 0.267 161 K C -0.107 176.495 176.600 0.004 0.000 0.991 161 K CA -0.733 55.569 56.287 0.024 0.000 0.916 161 K CB 1.538 34.060 32.500 0.037 0.000 1.041 161 K HN 0.597 nan 8.250 nan 0.000 0.455 162 A N 2.073 124.905 122.820 0.021 0.000 2.371 162 A HA 0.153 4.477 4.320 0.006 0.000 0.257 162 A C 0.356 177.864 177.584 -0.127 0.000 1.089 162 A CA -0.222 51.791 52.037 -0.040 0.000 0.794 162 A CB 0.434 19.453 19.000 0.033 0.000 1.029 162 A HN 0.864 nan 8.150 nan 0.000 0.488 163 K N 0.423 120.675 120.400 -0.248 0.000 2.329 163 K HA 0.119 4.442 4.320 0.006 0.000 0.198 163 K C 0.009 176.275 176.600 -0.556 0.000 1.085 163 K CA 0.264 56.379 56.287 -0.287 0.000 0.961 163 K CB 0.181 32.576 32.500 -0.175 0.000 0.971 163 K HN 0.697 nan 8.250 nan 0.000 0.502 164 N N 0.028 118.370 118.700 -0.596 0.000 2.402 164 N HA 0.303 5.047 4.740 0.006 0.000 0.294 164 N C -1.337 173.692 175.510 -0.801 0.000 1.203 164 N CA -0.400 52.258 53.050 -0.654 0.000 0.838 164 N CB 1.343 39.651 38.487 -0.299 0.000 1.306 164 N HN -0.122 nan 8.380 nan 0.000 0.510 165 Y N -0.562 119.690 120.300 -0.080 0.000 2.373 165 Y HA 0.298 4.852 4.550 0.006 0.000 0.336 165 Y C -0.410 175.420 175.900 -0.116 0.000 0.979 165 Y CA -0.924 57.082 58.100 -0.157 0.000 1.080 165 Y CB 1.577 39.939 38.460 -0.163 0.000 1.190 165 Y HN 0.294 nan 8.280 nan 0.000 0.446 166 D N 3.372 123.753 120.400 -0.030 0.000 2.389 166 D HA 0.200 4.843 4.640 0.006 0.000 0.256 166 D C -0.081 176.240 176.300 0.035 0.000 1.239 166 D CA -0.295 53.738 54.000 0.055 0.000 0.925 166 D CB 0.462 41.299 40.800 0.062 0.000 1.145 166 D HN 0.425 nan 8.370 nan 0.000 0.542 167 F N 1.846 121.859 119.950 0.105 0.000 2.269 167 F HA -0.080 4.451 4.527 0.006 0.000 0.301 167 F C 2.341 178.181 175.800 0.068 0.000 1.082 167 F CA 0.828 58.871 58.000 0.072 0.000 1.360 167 F CB -0.282 38.735 39.000 0.029 0.000 1.041 167 F HN 0.430 nan 8.300 nan 0.000 0.512 168 N N -0.833 118.006 118.700 0.233 0.000 2.216 168 N HA -0.242 4.501 4.740 0.006 0.000 0.183 168 N C 2.227 177.813 175.510 0.127 0.000 1.017 168 N CA 0.713 53.852 53.050 0.148 0.000 0.861 168 N CB -0.231 38.327 38.487 0.119 0.000 0.986 168 N HN 0.284 nan 8.380 nan 0.000 0.428 169 H N 0.690 119.798 119.070 0.063 0.000 2.389 169 H HA 0.010 4.569 4.556 0.006 0.000 0.299 169 H C 1.816 177.182 175.328 0.063 0.000 1.081 169 H CA 1.531 57.608 56.048 0.049 0.000 1.345 169 H CB -0.042 29.736 29.762 0.026 0.000 1.393 169 H HN 0.381 nan 8.280 nan 0.000 0.520 170 A N 1.319 124.277 122.820 0.230 0.000 1.933 170 A HA -0.096 4.228 4.320 0.006 0.000 0.218 170 A C 2.863 180.564 177.584 0.194 0.000 1.175 170 A CA 1.107 53.271 52.037 0.212 0.000 0.628 170 A CB -0.859 18.204 19.000 0.105 0.000 0.814 170 A HN 0.418 nan 8.150 nan 0.000 0.444 171 L N 0.001 121.286 121.223 0.103 0.000 2.013 171 L HA -0.207 4.136 4.340 0.006 0.000 0.212 171 L C 2.384 179.318 176.870 0.108 0.000 1.073 171 L CA 1.916 56.791 54.840 0.058 0.000 0.753 171 L CB -0.431 41.646 42.059 0.030 0.000 0.890 171 L HN 0.504 nan 8.230 nan 0.000 0.432 172 K N -0.079 120.350 120.400 0.047 0.000 2.410 172 K HA 0.083 4.406 4.320 0.006 0.000 0.200 172 K C 0.381 176.987 176.600 0.010 0.000 1.023 172 K CA 0.040 56.344 56.287 0.029 0.000 1.149 172 K CB 0.240 32.722 32.500 -0.031 0.000 0.859 172 K HN 0.057 nan 8.250 nan 0.000 0.514 173 S N 1.098 116.838 115.700 0.067 0.000 2.537 173 S HA 0.174 4.647 4.470 0.006 0.000 0.275 173 S C 0.386 175.000 174.600 0.024 0.000 1.272 173 S CA -0.340 57.891 58.200 0.052 0.000 1.050 173 S CB 1.170 64.457 63.200 0.145 0.000 0.961 173 S HN 0.236 nan 8.310 nan 0.000 0.496 174 E N 2.942 123.115 120.200 -0.045 0.000 2.265 174 E HA -0.063 4.291 4.350 0.006 0.000 0.196 174 E C 1.103 177.515 176.600 -0.314 0.000 0.996 174 E CA 1.415 57.736 56.400 -0.130 0.000 0.832 174 E CB -0.245 29.411 29.700 -0.074 0.000 0.756 174 E HN 0.791 nan 8.360 nan 0.000 0.491 175 I N -4.751 115.663 120.570 -0.259 0.000 3.817 175 I HA 0.285 4.458 4.170 0.006 0.000 0.325 175 I C -0.411 175.588 176.117 -0.196 0.000 1.550 175 I CA -0.438 60.662 61.300 -0.332 0.000 1.100 175 I CB -0.164 37.750 38.000 -0.143 0.000 1.216 175 I HN -0.080 nan 8.210 nan 0.000 0.481 176 F N 1.044 121.004 119.950 0.016 0.000 3.100 176 F HA -0.290 4.240 4.527 0.006 0.000 0.284 176 F C 1.202 177.016 175.800 0.024 0.000 0.875 176 F CA 0.022 58.033 58.000 0.019 0.000 1.039 176 F CB -1.434 37.567 39.000 0.001 0.000 1.111 176 F HN 0.480 nan 8.300 nan 0.000 0.575 177 A N 0.896 123.829 122.820 0.188 0.000 2.520 177 A HA 0.397 4.721 4.320 0.006 0.000 0.245 177 A C 0.904 178.548 177.584 0.101 0.000 1.072 177 A CA -0.119 51.986 52.037 0.114 0.000 0.761 177 A CB 0.441 19.489 19.000 0.081 0.000 1.004 177 A HN 0.511 nan 8.150 nan 0.000 0.499 178 L N 0.840 122.066 121.223 0.005 0.000 2.446 178 L HA 0.105 4.448 4.340 0.006 0.000 0.219 178 L C 0.359 177.156 176.870 -0.121 0.000 1.116 178 L CA 0.418 55.218 54.840 -0.068 0.000 0.844 178 L CB 0.173 42.174 42.059 -0.096 0.000 0.970 178 L HN 0.673 nan 8.230 nan 0.000 0.457 179 D N 0.325 120.639 120.400 -0.144 0.000 2.454 179 D HA 0.042 4.686 4.640 0.006 0.000 0.247 179 D C 0.957 177.092 176.300 -0.276 0.000 1.129 179 D CA -0.213 53.656 54.000 -0.218 0.000 0.877 179 D CB 1.223 41.921 40.800 -0.170 0.000 1.082 179 D HN 0.292 nan 8.370 nan 0.000 0.537 180 E N 2.078 121.982 120.200 -0.493 0.000 2.267 180 E HA -0.193 4.161 4.350 0.006 0.000 0.197 180 E C 0.491 176.986 176.600 -0.175 0.000 0.998 180 E CA 1.075 57.194 56.400 -0.467 0.000 0.830 180 E CB 0.055 29.407 29.700 -0.580 0.000 0.751 180 E HN 0.506 nan 8.360 nan 0.000 0.491 181 E N 0.018 120.126 120.200 -0.154 0.000 2.481 181 E HA -0.038 4.316 4.350 0.006 0.000 0.195 181 E C 1.430 177.987 176.600 -0.071 0.000 1.047 181 E CA 0.293 56.638 56.400 -0.092 0.000 0.867 181 E CB 0.274 29.920 29.700 -0.091 0.000 0.858 181 E HN 0.281 nan 8.360 nan 0.000 0.513 182 Q N -0.288 119.465 119.800 -0.079 0.000 2.214 182 Q HA 0.047 4.390 4.340 0.006 0.000 0.229 182 Q C 1.371 177.351 176.000 -0.034 0.000 0.835 182 Q CA 0.100 55.872 55.803 -0.052 0.000 0.953 182 Q CB 0.738 29.444 28.738 -0.054 0.000 1.131 182 Q HN 0.302 nan 8.270 nan 0.000 0.501 183 E N 1.486 121.664 120.200 -0.036 0.000 2.049 183 E HA -0.226 4.128 4.350 0.006 0.000 0.198 183 E C 1.295 177.896 176.600 0.002 0.000 1.007 183 E CA 1.217 57.615 56.400 -0.003 0.000 0.809 183 E CB 0.393 30.113 29.700 0.034 0.000 0.749 183 E HN 0.149 nan 8.360 nan 0.000 0.450 184 E N 0.040 120.240 120.200 0.001 0.000 2.085 184 E HA -0.206 4.147 4.350 0.006 0.000 0.194 184 E C 1.955 178.552 176.600 -0.005 0.000 0.994 184 E CA 1.090 57.490 56.400 0.000 0.000 0.801 184 E CB -0.356 29.343 29.700 -0.000 0.000 0.743 184 E HN 0.391 nan 8.360 nan 0.000 0.453 185 A N 1.145 123.960 122.820 -0.008 0.000 1.902 185 A HA -0.232 4.091 4.320 0.006 0.000 0.217 185 A C 2.149 179.729 177.584 -0.006 0.000 1.181 185 A CA 1.598 53.630 52.037 -0.008 0.000 0.623 185 A CB -0.509 18.485 19.000 -0.010 0.000 0.818 185 A HN 0.227 nan 8.150 nan 0.000 0.443 186 Q N -0.372 119.424 119.800 -0.006 0.000 2.079 186 Q HA -0.150 4.193 4.340 0.006 0.000 0.200 186 Q C 2.052 178.047 176.000 -0.008 0.000 0.974 186 Q CA 1.657 57.457 55.803 -0.005 0.000 0.840 186 Q CB -0.164 28.571 28.738 -0.005 0.000 0.898 186 Q HN 0.639 nan 8.270 nan 0.000 0.430 187 K N -0.279 120.116 120.400 -0.009 0.000 2.097 187 K HA -0.080 4.244 4.320 0.006 0.000 0.205 187 K C 2.124 178.719 176.600 -0.009 0.000 1.050 187 K CA 1.484 57.764 56.287 -0.012 0.000 0.938 187 K CB -0.057 32.437 32.500 -0.010 0.000 0.718 187 K HN 0.128 nan 8.250 nan 0.000 0.442 188 T N 1.079 115.629 114.554 -0.006 0.000 2.821 188 T HA -0.114 4.240 4.350 0.006 0.000 0.267 188 T C 1.958 176.656 174.700 -0.004 0.000 1.046 188 T CA 1.257 63.354 62.100 -0.006 0.000 1.139 188 T CB -0.171 68.694 68.868 -0.005 0.000 0.871 188 T HN 0.317 nan 8.240 nan 0.000 0.454 189 A N 1.075 123.893 122.820 -0.002 0.000 1.933 189 A HA 0.005 4.328 4.320 0.006 0.000 0.218 189 A C 2.247 179.833 177.584 0.004 0.000 1.175 189 A CA 1.074 53.112 52.037 0.002 0.000 0.628 189 A CB -0.669 18.334 19.000 0.005 0.000 0.814 189 A HN 0.528 nan 8.150 nan 0.000 0.444 190 I N -0.646 119.924 120.570 -0.000 0.000 2.202 190 I HA -0.288 3.886 4.170 0.006 0.000 0.242 190 I C 2.734 178.854 176.117 0.005 0.000 1.091 190 I CA 1.382 62.683 61.300 0.001 0.000 1.368 190 I CB -0.500 37.493 38.000 -0.011 0.000 1.058 190 I HN 0.435 nan 8.210 nan 0.000 0.410 191 Q N 0.581 120.380 119.800 -0.001 0.000 2.124 191 Q HA -0.186 4.157 4.340 0.006 0.000 0.202 191 Q C 1.931 177.927 176.000 -0.006 0.000 0.977 191 Q CA 1.273 57.075 55.803 -0.002 0.000 0.850 191 Q CB -0.225 28.510 28.738 -0.006 0.000 0.901 191 Q HN 0.527 nan 8.270 nan 0.000 0.429 192 N N 0.604 119.300 118.700 -0.007 0.000 2.188 192 N HA -0.103 4.641 4.740 0.006 0.000 0.184 192 N C 1.684 177.188 175.510 -0.010 0.000 1.018 192 N CA 1.217 54.259 53.050 -0.013 0.000 0.858 192 N CB -0.227 38.255 38.487 -0.008 0.000 0.989 192 N HN 0.226 nan 8.380 nan 0.000 0.426 193 A N 1.688 124.513 122.820 0.009 0.000 1.858 193 A HA -0.081 4.242 4.320 0.006 0.000 0.216 193 A C 2.321 179.930 177.584 0.041 0.000 1.190 193 A CA 0.987 53.042 52.037 0.030 0.000 0.617 193 A CB -0.749 18.277 19.000 0.043 0.000 0.827 193 A HN 0.197 nan 8.150 nan 0.000 0.443 194 I N -0.516 120.078 120.570 0.040 0.000 2.208 194 I HA -0.291 3.883 4.170 0.006 0.000 0.245 194 I C 2.560 178.668 176.117 -0.015 0.000 1.097 194 I CA 1.938 63.276 61.300 0.063 0.000 1.363 194 I CB -0.319 37.713 38.000 0.053 0.000 1.051 194 I HN 0.400 nan 8.210 nan 0.000 0.413 195 K N 1.137 121.496 120.400 -0.069 0.000 2.026 195 K HA -0.163 4.161 4.320 0.006 0.000 0.208 195 K C 1.465 177.876 176.600 -0.315 0.000 1.048 195 K CA 1.548 57.739 56.287 -0.159 0.000 0.929 195 K CB 0.002 32.446 32.500 -0.092 0.000 0.713 195 K HN 0.304 nan 8.250 nan 0.000 0.439 196 N N 0.586 119.173 118.700 -0.187 0.000 2.370 196 N HA -0.047 4.696 4.740 0.006 0.000 0.198 196 N C -0.780 174.688 175.510 -0.070 0.000 1.156 196 N CA 0.347 53.301 53.050 -0.161 0.000 0.839 196 N CB 0.172 38.630 38.487 -0.049 0.000 0.989 196 N HN 0.261 nan 8.380 nan 0.000 0.468 197 H N -0.187 118.922 119.070 0.066 0.000 2.692 197 H HA -0.164 4.396 4.556 0.006 0.000 0.316 197 H C -0.353 175.058 175.328 0.138 0.000 1.176 197 H CA 0.782 56.910 56.048 0.132 0.000 1.142 197 H CB -1.329 28.498 29.762 0.109 0.000 1.475 197 H HN 0.373 nan 8.280 nan 0.000 0.423 198 D N -0.710 119.804 120.400 0.190 0.000 2.758 198 D HA 0.621 5.264 4.640 0.006 0.000 0.279 198 D C -0.028 176.347 176.300 0.125 0.000 1.111 198 D CA 0.224 54.310 54.000 0.144 0.000 1.109 198 D CB 2.006 42.860 40.800 0.090 0.000 1.428 198 D HN 0.252 nan 8.370 nan 0.000 0.586 199 S N -0.554 115.203 115.700 0.095 0.000 2.618 199 S HA 0.797 5.270 4.470 0.006 0.000 0.277 199 S C -0.434 174.202 174.600 0.060 0.000 1.138 199 S CA -0.825 57.422 58.200 0.079 0.000 0.844 199 S CB 1.420 64.669 63.200 0.082 0.000 1.127 199 S HN 0.467 nan 8.310 nan 0.000 0.474 200 I N -1.401 119.200 120.570 0.051 0.000 2.934 200 I HA 0.911 5.084 4.170 0.006 0.000 0.306 200 I C 0.326 176.476 176.117 0.055 0.000 1.110 200 I CA -1.262 60.066 61.300 0.048 0.000 1.019 200 I CB 1.587 39.609 38.000 0.037 0.000 1.227 200 I HN 0.831 nan 8.210 nan 0.000 0.434 201 G N 1.123 109.965 108.800 0.069 0.000 2.557 201 G HA2 0.721 4.684 3.960 0.006 0.000 0.292 201 G HA3 0.721 4.684 3.960 0.006 0.000 0.292 201 G C -0.426 174.527 174.900 0.088 0.000 1.237 201 G CA -0.375 44.786 45.100 0.100 0.000 0.978 201 G HN 1.157 nan 8.290 nan 0.000 0.498 202 G N -2.554 106.322 108.800 0.127 0.000 2.649 202 G HA2 0.554 4.518 3.960 0.006 0.000 0.290 202 G HA3 0.554 4.518 3.960 0.006 0.000 0.290 202 G C -1.972 173.006 174.900 0.131 0.000 1.426 202 G CA -0.393 44.758 45.100 0.086 0.000 0.794 202 G HN 0.990 nan 8.290 nan 0.000 0.483 203 V N 0.249 120.190 119.914 0.046 0.000 2.577 203 V HA 0.752 4.876 4.120 0.006 0.000 0.303 203 V C 0.338 176.443 176.094 0.019 0.000 1.042 203 V CA -0.535 61.742 62.300 -0.039 0.000 0.872 203 V CB 1.175 32.857 31.823 -0.235 0.000 0.998 203 V HN 1.326 nan 8.190 nan 0.000 0.423 204 A N 4.505 127.386 122.820 0.102 0.000 2.312 204 A HA 0.922 5.246 4.320 0.006 0.000 0.328 204 A C -1.055 176.556 177.584 0.045 0.000 1.158 204 A CA -0.522 51.575 52.037 0.100 0.000 0.821 204 A CB 1.305 20.430 19.000 0.208 0.000 1.170 204 A HN 0.837 nan 8.150 nan 0.000 0.490 205 L N 2.398 123.638 121.223 0.028 0.000 2.333 205 L HA 0.728 5.071 4.340 0.006 0.000 0.280 205 L C -1.348 175.576 176.870 0.091 0.000 1.004 205 L CA -0.226 54.621 54.840 0.012 0.000 0.820 205 L CB 1.164 43.173 42.059 -0.084 0.000 1.247 205 L HN 0.541 nan 8.230 nan 0.000 0.416 206 I N 4.867 125.480 120.570 0.072 0.000 2.474 206 I HA 0.629 4.802 4.170 0.006 0.000 0.294 206 I C -0.251 175.880 176.117 0.024 0.000 1.005 206 I CA -0.366 60.975 61.300 0.069 0.000 1.113 206 I CB 1.825 39.851 38.000 0.043 0.000 1.289 206 I HN 0.577 nan 8.210 nan 0.000 0.436 207 R N 3.866 124.346 120.500 -0.035 0.000 2.725 207 R HA 0.937 5.281 4.340 0.006 0.000 0.277 207 R C -1.777 174.435 176.300 -0.147 0.000 0.987 207 R CA -0.755 55.276 56.100 -0.115 0.000 0.901 207 R CB 2.053 32.221 30.300 -0.220 0.000 1.207 207 R HN 0.786 nan 8.270 nan 0.000 0.463 208 A N 3.782 126.533 122.820 -0.115 0.000 2.371 208 A HA 0.758 5.082 4.320 0.006 0.000 0.311 208 A C -1.077 176.447 177.584 -0.100 0.000 1.068 208 A CA -0.853 51.123 52.037 -0.101 0.000 0.744 208 A CB 1.142 20.104 19.000 -0.063 0.000 1.239 208 A HN 0.931 nan 8.150 nan 0.000 0.435 209 R N 0.289 120.728 120.500 -0.101 0.000 2.752 209 R HA 0.714 5.057 4.340 0.006 0.000 0.271 209 R C -0.823 175.439 176.300 -0.065 0.000 1.026 209 R CA -0.565 55.485 56.100 -0.083 0.000 0.901 209 R CB 1.151 31.386 30.300 -0.108 0.000 1.243 209 R HN 0.550 nan 8.270 nan 0.000 0.463 210 S N 0.207 115.880 115.700 -0.046 0.000 2.545 210 S HA 0.262 4.735 4.470 0.006 0.000 0.275 210 S C 1.432 176.009 174.600 -0.038 0.000 1.299 210 S CA -0.866 57.313 58.200 -0.035 0.000 1.048 210 S CB 0.366 63.554 63.200 -0.020 0.000 0.938 210 S HN 0.587 nan 8.310 nan 0.000 0.496 211 I N 2.785 123.333 120.570 -0.036 0.000 2.208 211 I HA -0.110 4.063 4.170 0.006 0.000 0.245 211 I C 0.927 177.029 176.117 -0.025 0.000 1.097 211 I CA 0.920 62.199 61.300 -0.035 0.000 1.363 211 I CB -0.173 37.809 38.000 -0.031 0.000 1.051 211 I HN 0.440 nan 8.210 nan 0.000 0.413 212 K N 2.304 122.693 120.400 -0.018 0.000 2.412 212 K HA 0.106 4.429 4.320 0.006 0.000 0.281 212 K C -0.058 176.535 176.600 -0.010 0.000 1.027 212 K CA 0.208 56.488 56.287 -0.012 0.000 0.989 212 K CB 0.088 32.584 32.500 -0.008 0.000 0.935 212 K HN 0.073 nan 8.250 nan 0.000 0.475 213 T N 4.110 118.660 114.554 -0.007 0.000 2.905 213 T HA -0.056 4.298 4.350 0.006 0.000 0.299 213 T C 0.792 175.492 174.700 0.000 0.000 1.024 213 T CA 0.057 62.155 62.100 -0.003 0.000 1.151 213 T CB -0.059 68.809 68.868 0.001 0.000 0.987 213 T HN 0.516 nan 8.240 nan 0.000 0.535 214 N N 1.164 119.866 118.700 0.002 0.000 2.693 214 N HA -0.168 4.575 4.740 0.006 0.000 0.249 214 N C -0.160 175.354 175.510 0.006 0.000 1.119 214 N CA 0.737 53.791 53.050 0.007 0.000 0.717 214 N CB -0.292 38.200 38.487 0.009 0.000 1.071 214 N HN 0.628 nan 8.380 nan 0.000 0.555 215 Q N 1.127 120.928 119.800 0.002 0.000 2.257 215 Q HA 0.237 4.581 4.340 0.006 0.000 0.255 215 Q C -0.099 175.903 176.000 0.004 0.000 0.920 215 Q CA -0.210 55.595 55.803 0.003 0.000 0.927 215 Q CB 1.096 29.833 28.738 -0.002 0.000 1.229 215 Q HN -0.016 nan 8.270 nan 0.000 0.433 216 K N 2.952 123.359 120.400 0.012 0.000 2.154 216 K HA 0.352 4.675 4.320 0.006 0.000 0.264 216 K C 0.349 176.955 176.600 0.011 0.000 1.008 216 K CA -0.429 55.869 56.287 0.018 0.000 0.937 216 K CB 0.625 33.145 32.500 0.034 0.000 1.002 216 K HN 0.583 nan 8.250 nan 0.000 0.469 217 L N 2.613 123.841 121.223 0.009 0.000 2.472 217 L HA 0.175 4.518 4.340 0.006 0.000 0.260 217 L C -1.841 175.037 176.870 0.013 0.000 1.209 217 L CA -1.861 52.980 54.840 0.002 0.000 0.817 217 L CB -0.014 42.041 42.059 -0.006 0.000 1.106 217 L HN 0.291 nan 8.230 nan 0.000 0.479 218 P HA 0.054 nan 4.420 nan 0.000 0.266 218 P C -0.815 176.503 177.300 0.030 0.000 1.195 218 P CA 0.375 63.487 63.100 0.020 0.000 0.768 218 P CB 0.358 32.066 31.700 0.013 0.000 0.838 219 I N 2.098 122.694 120.570 0.044 0.000 2.331 219 I HA 0.426 4.599 4.170 0.006 0.000 0.292 219 I C 1.265 177.413 176.117 0.052 0.000 0.998 219 I CA 0.275 61.606 61.300 0.053 0.000 1.267 219 I CB 0.855 38.896 38.000 0.068 0.000 1.386 219 I HN 0.667 nan 8.210 nan 0.000 0.476 220 G N 5.339 114.164 108.800 0.041 0.000 2.175 220 G HA2 -0.162 3.801 3.960 0.006 0.000 0.182 220 G HA3 -0.162 3.801 3.960 0.006 0.000 0.182 220 G C -0.017 174.898 174.900 0.026 0.000 1.003 220 G CA -0.761 44.361 45.100 0.037 0.000 0.666 220 G HN 0.441 nan 8.290 nan 0.000 0.506 221 L N 0.873 122.107 121.223 0.017 0.000 2.410 221 L HA 0.534 4.878 4.340 0.006 0.000 0.273 221 L C 1.054 177.920 176.870 -0.007 0.000 1.152 221 L CA 0.943 55.786 54.840 0.006 0.000 0.855 221 L CB 0.851 42.911 42.059 0.002 0.000 1.129 221 L HN 0.895 nan 8.230 nan 0.000 0.463 222 G N 2.773 111.564 108.800 -0.016 0.000 2.351 222 G HA2 0.069 4.032 3.960 0.006 0.000 0.472 222 G HA3 0.069 4.032 3.960 0.006 0.000 0.472 222 G C -1.623 173.257 174.900 -0.033 0.000 1.570 222 G CA -0.885 44.200 45.100 -0.026 0.000 0.921 222 G HN 0.316 nan 8.290 nan 0.000 0.674 223 Q N 0.802 120.577 119.800 -0.043 0.000 2.363 223 Q HA 0.615 4.959 4.340 0.006 0.000 0.265 223 Q C 0.869 176.843 176.000 -0.043 0.000 1.032 223 Q CA 0.409 56.184 55.803 -0.047 0.000 0.746 223 Q CB 1.146 29.840 28.738 -0.072 0.000 1.237 223 Q HN 2.374 nan 8.270 nan 0.000 0.475 224 G N 1.519 110.293 108.800 -0.043 0.000 2.622 224 G HA2 -0.323 3.641 3.960 0.006 0.000 0.272 224 G HA3 -0.323 3.641 3.960 0.006 0.000 0.272 224 G C 0.652 175.487 174.900 -0.108 0.000 1.308 224 G CA 0.107 45.173 45.100 -0.056 0.000 0.919 224 G HN 0.574 nan 8.290 nan 0.000 0.565 225 L N -1.583 119.530 121.223 -0.183 0.000 2.179 225 L HA 0.102 4.445 4.340 0.006 0.000 0.208 225 L C 2.171 178.705 176.870 -0.561 0.000 1.096 225 L CA 1.233 55.832 54.840 -0.402 0.000 0.779 225 L CB -0.163 41.551 42.059 -0.575 0.000 0.922 225 L HN 0.534 nan 8.230 nan 0.000 0.443 226 Y N -1.096 119.194 120.300 -0.017 0.000 2.524 226 Y HA 0.406 4.960 4.550 0.006 0.000 0.266 226 Y C 0.980 176.868 175.900 -0.021 0.000 1.180 226 Y CA -0.209 57.880 58.100 -0.017 0.000 1.244 226 Y CB 0.326 38.778 38.460 -0.014 0.000 1.125 226 Y HN 0.007 nan 8.280 nan 0.000 0.524 227 A N -0.137 122.709 122.820 0.044 0.000 2.843 227 A HA 0.300 4.624 4.320 0.006 0.000 0.248 227 A C 0.100 177.674 177.584 -0.016 0.000 0.904 227 A CA -0.646 51.402 52.037 0.019 0.000 1.091 227 A CB -0.137 18.864 19.000 0.002 0.000 1.208 227 A HN 0.075 nan 8.150 nan 0.000 0.476 228 K N -0.269 120.115 120.400 -0.028 0.000 2.380 228 K HA 0.156 4.480 4.320 0.006 0.000 0.267 228 K C 1.155 177.740 176.600 -0.025 0.000 0.990 228 K CA -0.395 55.869 56.287 -0.038 0.000 0.946 228 K CB 0.815 33.283 32.500 -0.052 0.000 0.937 228 K HN 0.296 nan 8.250 nan 0.000 0.491 229 L N 2.831 124.038 121.223 -0.026 0.000 2.017 229 L HA -0.222 4.122 4.340 0.006 0.000 0.208 229 L C 1.590 178.450 176.870 -0.017 0.000 1.073 229 L CA 2.074 56.902 54.840 -0.020 0.000 0.745 229 L CB -0.558 41.487 42.059 -0.022 0.000 0.894 229 L HN 0.817 nan 8.230 nan 0.000 0.432 230 D N -0.465 119.923 120.400 -0.021 0.000 2.178 230 D HA -0.126 4.517 4.640 0.006 0.000 0.202 230 D C 1.989 178.283 176.300 -0.010 0.000 0.974 230 D CA 1.250 55.240 54.000 -0.016 0.000 0.841 230 D CB -0.699 40.089 40.800 -0.020 0.000 0.953 230 D HN 0.407 nan 8.370 nan 0.000 0.478 231 A N 0.997 123.811 122.820 -0.009 0.000 1.902 231 A HA -0.152 4.171 4.320 0.006 0.000 0.217 231 A C 2.147 179.736 177.584 0.007 0.000 1.181 231 A CA 1.344 53.382 52.037 0.001 0.000 0.623 231 A CB -0.321 18.684 19.000 0.008 0.000 0.818 231 A HN -0.014 nan 8.150 nan 0.000 0.443 232 K N -0.243 120.160 120.400 0.005 0.000 2.155 232 K HA 0.059 4.382 4.320 0.006 0.000 0.203 232 K C 1.796 178.401 176.600 0.008 0.000 1.052 232 K CA 0.919 57.211 56.287 0.009 0.000 0.948 232 K CB -0.507 31.996 32.500 0.005 0.000 0.728 232 K HN 0.612 nan 8.250 nan 0.000 0.448 233 I N 0.912 121.484 120.570 0.003 0.000 2.202 233 I HA -0.257 3.917 4.170 0.006 0.000 0.242 233 I C 2.369 178.489 176.117 0.004 0.000 1.091 233 I CA 1.109 62.412 61.300 0.004 0.000 1.368 233 I CB -0.339 37.660 38.000 -0.000 0.000 1.058 233 I HN 0.032 nan 8.210 nan 0.000 0.410 234 A N 0.155 122.976 122.820 0.002 0.000 1.902 234 A HA -0.278 4.045 4.320 0.006 0.000 0.217 234 A C 2.314 179.897 177.584 -0.002 0.000 1.181 234 A CA 1.964 54.000 52.037 -0.002 0.000 0.623 234 A CB -0.658 18.340 19.000 -0.002 0.000 0.818 234 A HN 0.512 nan 8.150 nan 0.000 0.443 235 E N -0.085 120.119 120.200 0.005 0.000 2.031 235 E HA -0.159 4.195 4.350 0.006 0.000 0.193 235 E C 2.198 178.805 176.600 0.012 0.000 0.994 235 E CA 1.158 57.563 56.400 0.009 0.000 0.800 235 E CB -0.271 29.439 29.700 0.016 0.000 0.752 235 E HN 0.521 nan 8.360 nan 0.000 0.447 236 A N 1.094 123.924 122.820 0.016 0.000 1.877 236 A HA -0.193 4.130 4.320 0.006 0.000 0.216 236 A C 2.197 179.792 177.584 0.018 0.000 1.186 236 A CA 1.857 53.909 52.037 0.025 0.000 0.620 236 A CB -0.430 18.588 19.000 0.030 0.000 0.822 236 A HN 0.275 nan 8.150 nan 0.000 0.443 237 M N -1.790 117.813 119.600 0.006 0.000 2.067 237 M HA -0.091 4.393 4.480 0.006 0.000 0.260 237 M C 2.269 178.539 176.300 -0.050 0.000 1.069 237 M CA 1.755 57.045 55.300 -0.015 0.000 1.117 237 M CB -1.304 31.284 32.600 -0.021 0.000 1.334 237 M HN 0.466 nan 8.290 nan 0.000 0.407 238 M N 0.654 120.228 119.600 -0.042 0.000 2.358 238 M HA -0.019 4.465 4.480 0.006 0.000 0.264 238 M C 1.792 178.070 176.300 -0.036 0.000 1.064 238 M CA 1.328 56.596 55.300 -0.054 0.000 1.093 238 M CB -0.944 31.634 32.600 -0.036 0.000 1.401 238 M HN 0.284 nan 8.290 nan 0.000 0.440 239 G N -0.429 108.365 108.800 -0.010 0.000 2.679 239 G HA2 0.036 4.000 3.960 0.006 0.000 0.212 239 G HA3 0.036 4.000 3.960 0.006 0.000 0.212 239 G C 0.554 175.470 174.900 0.028 0.000 1.137 239 G CA -0.244 44.864 45.100 0.013 0.000 0.787 239 G HN 0.385 nan 8.290 nan 0.000 0.534 240 L N 1.276 122.507 121.223 0.013 0.000 2.367 240 L HA 0.165 4.509 4.340 0.006 0.000 0.275 240 L C 0.147 177.044 176.870 0.045 0.000 1.129 240 L CA -0.472 54.399 54.840 0.051 0.000 0.839 240 L CB 0.660 42.757 42.059 0.064 0.000 1.133 240 L HN 0.113 nan 8.230 nan 0.000 0.453 241 N N 2.441 121.201 118.700 0.100 0.000 2.411 241 N HA 0.110 4.854 4.740 0.006 0.000 0.261 241 N C 0.883 176.472 175.510 0.131 0.000 1.248 241 N CA 1.118 54.228 53.050 0.101 0.000 0.885 241 N CB 0.414 38.975 38.487 0.124 0.000 1.062 241 N HN 0.894 nan 8.380 nan 0.000 0.471 242 G N 1.219 110.064 108.800 0.075 0.000 2.232 242 G HA2 -0.257 3.706 3.960 0.006 0.000 0.226 242 G HA3 -0.257 3.706 3.960 0.006 0.000 0.226 242 G C 0.039 174.912 174.900 -0.045 0.000 0.996 242 G CA -0.188 44.980 45.100 0.113 0.000 0.626 242 G HN 0.518 nan 8.290 nan 0.000 0.509 243 V N 2.057 121.835 119.914 -0.226 0.000 2.508 243 V HA 0.453 4.577 4.120 0.006 0.000 0.281 243 V C 1.002 176.994 176.094 -0.170 0.000 1.041 243 V CA 0.388 62.455 62.300 -0.389 0.000 1.016 243 V CB 1.552 33.121 31.823 -0.424 0.000 0.984 243 V HN 0.240 nan 8.190 nan 0.000 0.478 244 K N 2.962 123.289 120.400 -0.122 0.000 2.402 244 K HA 0.551 4.875 4.320 0.006 0.000 0.203 244 K C 0.119 176.678 176.600 -0.068 0.000 1.077 244 K CA 0.368 56.614 56.287 -0.068 0.000 1.051 244 K CB 1.517 33.995 32.500 -0.037 0.000 0.907 244 K HN 0.714 nan 8.250 nan 0.000 0.554 245 A N 0.350 123.134 122.820 -0.061 0.000 2.589 245 A HA 0.652 4.976 4.320 0.006 0.000 0.296 245 A C -1.434 176.163 177.584 0.023 0.000 1.062 245 A CA -0.578 51.425 52.037 -0.057 0.000 0.686 245 A CB 1.615 20.501 19.000 -0.190 0.000 1.282 245 A HN -0.138 nan 8.150 nan 0.000 0.404 246 V N 1.429 121.352 119.914 0.016 0.000 2.686 246 V HA 0.552 4.675 4.120 0.006 0.000 0.306 246 V C -0.574 175.549 176.094 0.047 0.000 1.065 246 V CA -0.505 61.820 62.300 0.042 0.000 0.894 246 V CB 1.828 33.652 31.823 0.001 0.000 1.004 246 V HN 0.958 nan 8.190 nan 0.000 0.424 247 E N 4.393 124.639 120.200 0.078 0.000 2.256 247 E HA 0.631 4.985 4.350 0.006 0.000 0.267 247 E C -1.484 175.142 176.600 0.043 0.000 0.892 247 E CA -0.924 55.515 56.400 0.064 0.000 0.775 247 E CB 2.854 32.617 29.700 0.105 0.000 1.207 247 E HN 0.351 nan 8.360 nan 0.000 0.420 248 I N 2.340 122.929 120.570 0.031 0.000 2.389 248 I HA 0.318 4.491 4.170 0.006 0.000 0.288 248 I C 1.068 177.200 176.117 0.024 0.000 0.999 248 I CA 0.199 61.510 61.300 0.018 0.000 1.129 248 I CB 0.329 38.333 38.000 0.007 0.000 1.288 248 I HN 0.881 nan 8.210 nan 0.000 0.444 249 G N 6.879 115.685 108.800 0.010 0.000 2.611 249 G HA2 -0.417 3.546 3.960 0.006 0.000 0.301 249 G HA3 -0.417 3.546 3.960 0.006 0.000 0.301 249 G C 1.039 175.952 174.900 0.023 0.000 1.233 249 G CA 0.817 45.920 45.100 0.004 0.000 0.993 249 G HN 0.621 nan 8.290 nan 0.000 0.553 250 K N 2.042 122.459 120.400 0.028 0.000 2.286 250 K HA 0.143 4.467 4.320 0.006 0.000 0.203 250 K C 2.228 178.876 176.600 0.080 0.000 1.045 250 K CA 2.404 58.718 56.287 0.045 0.000 0.935 250 K CB -1.077 31.449 32.500 0.044 0.000 0.737 250 K HN 2.200 nan 8.250 nan 0.000 0.460 251 G N -0.338 108.512 108.800 0.083 0.000 2.672 251 G HA2 -0.432 3.532 3.960 0.006 0.000 0.324 251 G HA3 -0.432 3.532 3.960 0.006 0.000 0.324 251 G C 1.041 175.980 174.900 0.065 0.000 1.286 251 G CA 1.865 47.007 45.100 0.070 0.000 1.004 251 G HN 0.676 nan 8.290 nan 0.000 0.548 252 V N -1.463 118.481 119.914 0.050 0.000 2.913 252 V HA 0.085 4.208 4.120 0.006 0.000 0.260 252 V C 2.126 178.246 176.094 0.045 0.000 1.098 252 V CA 2.863 65.180 62.300 0.030 0.000 1.121 252 V CB -0.531 31.293 31.823 0.002 0.000 0.714 252 V HN 0.690 nan 8.190 nan 0.000 0.487 253 E N 0.909 121.149 120.200 0.065 0.000 2.358 253 E HA -0.039 4.315 4.350 0.006 0.000 0.195 253 E C 2.312 178.975 176.600 0.105 0.000 1.010 253 E CA 0.921 57.364 56.400 0.071 0.000 0.856 253 E CB -0.023 29.716 29.700 0.066 0.000 0.795 253 E HN 0.696 nan 8.360 nan 0.000 0.504 254 S N 1.172 116.956 115.700 0.141 0.000 2.382 254 S HA -0.148 4.326 4.470 0.006 0.000 0.228 254 S C 2.159 176.814 174.600 0.093 0.000 1.027 254 S CA 1.428 59.759 58.200 0.218 0.000 0.991 254 S CB -0.169 63.157 63.200 0.210 0.000 0.823 254 S HN 0.348 nan 8.310 nan 0.000 0.469 255 S N 1.341 117.067 115.700 0.044 0.000 2.507 255 S HA 0.117 4.591 4.470 0.006 0.000 0.235 255 S C 1.313 175.926 174.600 0.022 0.000 0.988 255 S CA 0.542 58.749 58.200 0.011 0.000 0.944 255 S CB -0.461 62.739 63.200 0.001 0.000 0.762 255 S HN 0.444 nan 8.310 nan 0.000 0.526 256 L N -0.088 121.162 121.223 0.045 0.000 2.640 256 L HA 0.383 4.727 4.340 0.006 0.000 0.230 256 L C -0.305 176.599 176.870 0.056 0.000 1.123 256 L CA -0.212 54.653 54.840 0.042 0.000 0.900 256 L CB -0.008 42.075 42.059 0.041 0.000 1.146 256 L HN 0.214 nan 8.230 nan 0.000 0.484 257 L N -0.343 120.931 121.223 0.084 0.000 2.332 257 L HA 0.415 4.759 4.340 0.006 0.000 0.269 257 L C 0.149 177.068 176.870 0.082 0.000 1.016 257 L CA -0.300 54.605 54.840 0.108 0.000 0.809 257 L CB 1.163 43.348 42.059 0.210 0.000 1.280 257 L HN -0.071 nan 8.230 nan 0.000 0.447 258 K N -0.323 120.127 120.400 0.084 0.000 2.123 258 K HA 0.445 4.768 4.320 0.006 0.000 0.248 258 K C 0.951 177.601 176.600 0.084 0.000 0.969 258 K CA -0.203 56.119 56.287 0.058 0.000 0.882 258 K CB 1.208 33.735 32.500 0.044 0.000 1.080 258 K HN 0.710 nan 8.250 nan 0.000 0.441 259 G N 0.719 109.549 108.800 0.050 0.000 2.476 259 G HA2 -0.320 3.643 3.960 0.006 0.000 0.218 259 G HA3 -0.320 3.643 3.960 0.006 0.000 0.218 259 G C 1.481 176.438 174.900 0.095 0.000 1.164 259 G CA 1.549 46.687 45.100 0.062 0.000 0.768 259 G HN 0.664 nan 8.290 nan 0.000 0.560 260 S N 0.475 116.216 115.700 0.067 0.000 2.400 260 S HA -0.089 4.385 4.470 0.006 0.000 0.232 260 S C 1.956 176.599 174.600 0.072 0.000 1.025 260 S CA 1.720 59.956 58.200 0.061 0.000 0.993 260 S CB -0.263 62.962 63.200 0.042 0.000 0.808 260 S HN 0.637 nan 8.310 nan 0.000 0.478 261 E N -0.121 120.131 120.200 0.086 0.000 2.033 261 E HA 0.022 4.375 4.350 0.006 0.000 0.189 261 E C 1.614 178.276 176.600 0.103 0.000 0.979 261 E CA 0.910 57.358 56.400 0.080 0.000 0.802 261 E CB -0.254 29.493 29.700 0.078 0.000 0.763 261 E HN 0.578 nan 8.360 nan 0.000 0.449 262 Y N 1.634 121.946 120.300 0.020 0.000 2.806 262 Y HA -0.086 4.467 4.550 0.006 0.000 0.216 262 Y C 0.156 176.075 175.900 0.032 0.000 0.928 262 Y CA 1.039 59.153 58.100 0.022 0.000 0.941 262 Y CB -0.392 38.078 38.460 0.016 0.000 1.058 262 Y HN -0.039 nan 8.280 nan 0.000 0.498 263 N N 2.310 121.345 118.700 0.558 0.000 2.612 263 N HA -0.238 4.506 4.740 0.006 0.000 0.303 263 N C -1.528 174.114 175.510 0.220 0.000 1.320 263 N CA 0.551 53.798 53.050 0.330 0.000 0.675 263 N CB -0.401 38.191 38.487 0.176 0.000 1.032 263 N HN 0.383 nan 8.380 nan 0.000 0.513 264 D N 1.515 122.065 120.400 0.249 0.000 2.383 264 D HA 0.641 5.285 4.640 0.006 0.000 0.248 264 D C -0.014 176.433 176.300 0.246 0.000 1.170 264 D CA 0.014 54.161 54.000 0.245 0.000 0.977 264 D CB 0.868 41.872 40.800 0.340 0.000 1.120 264 D HN 0.167 nan 8.370 nan 0.000 0.481 265 L N -0.288 121.049 121.223 0.189 0.000 2.322 265 L HA 0.594 4.938 4.340 0.006 0.000 0.252 265 L C -0.291 176.449 176.870 -0.216 0.000 1.055 265 L CA -0.632 54.217 54.840 0.014 0.000 0.849 265 L CB 1.338 43.399 42.059 0.003 0.000 1.446 265 L HN 0.350 nan 8.230 nan 0.000 0.416 266 M N -0.704 118.709 119.600 -0.311 0.000 2.828 266 M HA 0.475 4.958 4.480 0.006 0.000 0.284 266 M C -0.485 175.682 176.300 -0.221 0.000 1.166 266 M CA -0.397 54.638 55.300 -0.443 0.000 0.770 266 M CB 1.825 34.049 32.600 -0.628 0.000 1.741 266 M HN 0.712 nan 8.290 nan 0.000 0.443 267 D N -1.543 118.738 120.400 -0.197 0.000 2.293 267 D HA 0.096 4.739 4.640 0.006 0.000 0.087 267 D C 0.304 176.548 176.300 -0.092 0.000 1.480 267 D CA 0.504 54.437 54.000 -0.112 0.000 1.256 267 D CB 0.563 41.315 40.800 -0.081 0.000 2.592 267 D HN 0.632 nan 8.370 nan 0.000 0.209 268 Q N -0.685 119.066 119.800 -0.082 0.000 1.892 268 Q HA 0.291 4.635 4.340 0.006 0.000 0.200 268 Q C 0.640 176.614 176.000 -0.044 0.000 0.726 268 Q CA -0.019 55.752 55.803 -0.055 0.000 0.853 268 Q CB 2.222 30.939 28.738 -0.035 0.000 1.211 268 Q HN 0.038 nan 8.270 nan 0.000 0.420 269 K N 0.130 120.501 120.400 -0.049 0.000 4.487 269 K HA 0.462 4.785 4.320 0.006 0.000 0.281 269 K C 0.225 176.819 176.600 -0.009 0.000 1.137 269 K CA 0.012 56.288 56.287 -0.018 0.000 1.838 269 K CB 0.229 32.728 32.500 -0.003 0.000 3.041 269 K HN -0.008 nan 8.250 nan 0.000 0.759 270 G N 0.758 109.574 108.800 0.026 0.000 2.448 270 G HA2 0.527 4.490 3.960 0.006 0.000 0.324 270 G HA3 0.527 4.490 3.960 0.006 0.000 0.324 270 G C -0.598 174.380 174.900 0.130 0.000 1.203 270 G CA -0.591 44.582 45.100 0.122 0.000 0.954 270 G HN 0.067 nan 8.290 nan 0.000 0.480 271 F N -0.075 119.878 119.950 0.004 0.000 2.703 271 F HA -0.002 4.529 4.527 0.006 0.000 0.324 271 F C 1.819 177.618 175.800 -0.002 0.000 1.174 271 F CA 0.198 58.200 58.000 0.002 0.000 1.367 271 F CB 0.199 39.202 39.000 0.004 0.000 1.065 271 F HN 0.217 nan 8.300 nan 0.000 0.633 272 L N -0.076 121.260 121.223 0.187 0.000 2.428 272 L HA 0.112 4.455 4.340 0.006 0.000 0.190 272 L C 0.961 177.884 176.870 0.087 0.000 1.255 272 L CA 0.259 55.158 54.840 0.098 0.000 0.848 272 L CB -1.222 40.871 42.059 0.055 0.000 1.088 272 L HN 0.595 nan 8.230 nan 0.000 0.500 273 S N 1.138 116.879 115.700 0.068 0.000 2.544 273 S HA -0.044 4.430 4.470 0.006 0.000 0.290 273 S C 0.144 174.747 174.600 0.005 0.000 1.276 273 S CA -0.308 57.904 58.200 0.020 0.000 1.075 273 S CB 0.083 63.274 63.200 -0.015 0.000 0.849 273 S HN 0.338 nan 8.310 nan 0.000 0.494 274 N N 2.242 120.931 118.700 -0.019 0.000 3.209 274 N HA 0.194 4.938 4.740 0.006 0.000 0.309 274 N C 1.066 176.526 175.510 -0.083 0.000 1.384 274 N CA -0.434 52.590 53.050 -0.044 0.000 1.173 274 N CB -0.074 38.399 38.487 -0.022 0.000 1.460 274 N HN 0.628 nan 8.380 nan 0.000 0.534 275 R N -0.989 119.424 120.500 -0.146 0.000 2.153 275 R HA 0.100 4.444 4.340 0.006 0.000 0.218 275 R C 1.345 177.585 176.300 -0.100 0.000 1.072 275 R CA 0.692 56.662 56.100 -0.217 0.000 0.990 275 R CB 0.204 30.160 30.300 -0.574 0.000 0.889 275 R HN 0.219 nan 8.270 nan 0.000 0.452 276 S N -0.309 115.336 115.700 -0.092 0.000 2.447 276 S HA -0.010 4.464 4.470 0.006 0.000 0.233 276 S C 1.274 175.839 174.600 -0.059 0.000 1.006 276 S CA 0.982 59.148 58.200 -0.056 0.000 0.957 276 S CB 0.191 63.267 63.200 -0.206 0.000 0.773 276 S HN 0.659 nan 8.310 nan 0.000 0.507 277 G N 0.534 109.293 108.800 -0.069 0.000 2.176 277 G HA2 -0.065 3.899 3.960 0.006 0.000 0.252 277 G HA3 -0.065 3.899 3.960 0.006 0.000 0.252 277 G C 0.899 175.761 174.900 -0.063 0.000 1.024 277 G CA 0.376 45.446 45.100 -0.050 0.000 0.755 277 G HN 1.355 nan 8.290 nan 0.000 0.507 278 G N -3.187 105.555 108.800 -0.096 0.000 2.179 278 G HA2 0.013 3.977 3.960 0.006 0.000 0.260 278 G HA3 0.013 3.977 3.960 0.006 0.000 0.260 278 G C 0.281 175.121 174.900 -0.100 0.000 0.977 278 G CA 0.605 45.649 45.100 -0.093 0.000 0.641 278 G HN 1.770 nan 8.290 nan 0.000 0.533 279 V N 0.753 120.602 119.914 -0.107 0.000 2.443 279 V HA 0.748 4.872 4.120 0.006 0.000 0.293 279 V C -0.441 175.586 176.094 -0.112 0.000 1.021 279 V CA -0.766 61.480 62.300 -0.089 0.000 0.848 279 V CB 1.703 33.493 31.823 -0.054 0.000 0.998 279 V HN 0.477 nan 8.190 nan 0.000 0.424 280 L N 4.198 125.351 121.223 -0.118 0.000 2.381 280 L HA 0.871 5.214 4.340 0.006 0.000 0.274 280 L C 0.759 177.598 176.870 -0.051 0.000 0.988 280 L CA 1.007 55.782 54.840 -0.110 0.000 0.824 280 L CB 1.694 43.639 42.059 -0.189 0.000 1.263 280 L HN 0.903 nan 8.230 nan 0.000 0.410 281 G N 3.179 111.955 108.800 -0.041 0.000 2.225 281 G HA2 -0.018 3.946 3.960 0.006 0.000 0.267 281 G HA3 -0.018 3.946 3.960 0.006 0.000 0.267 281 G C 1.028 175.903 174.900 -0.042 0.000 1.024 281 G CA 0.749 45.829 45.100 -0.034 0.000 0.784 281 G HN 2.092 nan 8.290 nan 0.000 0.507 282 G N -2.077 106.695 108.800 -0.046 0.000 2.179 282 G HA2 -0.242 3.722 3.960 0.006 0.000 0.260 282 G HA3 -0.242 3.722 3.960 0.006 0.000 0.260 282 G C 0.317 175.194 174.900 -0.039 0.000 0.977 282 G CA 1.166 46.238 45.100 -0.047 0.000 0.641 282 G HN 1.157 nan 8.290 nan 0.000 0.533 283 M N 1.060 120.640 119.600 -0.033 0.000 2.662 283 M HA 0.524 5.007 4.480 0.006 0.000 0.310 283 M C 0.764 177.049 176.300 -0.025 0.000 1.204 283 M CA -0.434 54.852 55.300 -0.022 0.000 0.891 283 M CB 2.195 34.790 32.600 -0.008 0.000 1.732 283 M HN 0.424 nan 8.290 nan 0.000 0.467 284 S N 0.978 116.669 115.700 -0.015 0.000 2.549 284 S HA 0.084 4.558 4.470 0.006 0.000 0.286 284 S C 0.372 174.972 174.600 -0.001 0.000 1.314 284 S CA -0.408 57.782 58.200 -0.017 0.000 1.062 284 S CB 0.116 63.312 63.200 -0.005 0.000 0.865 284 S HN 0.819 nan 8.310 nan 0.000 0.498 285 N N 1.973 120.660 118.700 -0.021 0.000 2.236 285 N HA 0.222 4.965 4.740 0.006 0.000 0.196 285 N C 1.169 176.749 175.510 0.116 0.000 1.114 285 N CA 0.383 53.459 53.050 0.043 0.000 0.859 285 N CB -0.023 38.382 38.487 -0.136 0.000 0.982 285 N HN 1.135 nan 8.380 nan 0.000 0.493 286 G N -0.509 108.326 108.800 0.058 0.000 2.259 286 G HA2 -0.235 3.728 3.960 0.006 0.000 0.217 286 G HA3 -0.235 3.728 3.960 0.006 0.000 0.217 286 G C -0.136 174.794 174.900 0.051 0.000 1.001 286 G CA -0.093 45.047 45.100 0.066 0.000 0.627 286 G HN 0.338 nan 8.290 nan 0.000 0.501 287 E N 1.437 121.662 120.200 0.042 0.000 2.369 287 E HA 0.393 4.746 4.350 0.006 0.000 0.255 287 E C 0.673 177.266 176.600 -0.012 0.000 1.172 287 E CA -0.389 56.024 56.400 0.022 0.000 0.932 287 E CB 0.315 30.021 29.700 0.009 0.000 1.040 287 E HN 0.615 nan 8.360 nan 0.000 0.454 288 E N 0.605 120.795 120.200 -0.018 0.000 2.442 288 E HA 0.041 4.395 4.350 0.006 0.000 0.262 288 E C -0.104 176.470 176.600 -0.044 0.000 1.004 288 E CA 0.234 56.611 56.400 -0.038 0.000 0.928 288 E CB 0.428 30.101 29.700 -0.044 0.000 0.937 288 E HN 0.273 nan 8.360 nan 0.000 0.446 289 I N 4.223 124.764 120.570 -0.049 0.000 2.312 289 I HA 0.113 4.287 4.170 0.006 0.000 0.291 289 I C -0.278 175.813 176.117 -0.043 0.000 1.031 289 I CA -0.359 60.914 61.300 -0.044 0.000 1.293 289 I CB 0.460 38.437 38.000 -0.039 0.000 1.403 289 I HN 0.239 nan 8.210 nan 0.000 0.484 290 I N 7.993 128.543 120.570 -0.034 0.000 2.389 290 I HA 0.414 4.587 4.170 0.006 0.000 0.288 290 I C -0.200 175.909 176.117 -0.013 0.000 0.999 290 I CA -0.641 60.643 61.300 -0.026 0.000 1.129 290 I CB 1.529 39.511 38.000 -0.029 0.000 1.288 290 I HN 0.123 nan 8.210 nan 0.000 0.444 291 V N 7.134 127.045 119.914 -0.004 0.000 2.588 291 V HA 0.533 4.656 4.120 0.006 0.000 0.304 291 V C 0.003 176.105 176.094 0.013 0.000 1.042 291 V CA -0.846 61.459 62.300 0.008 0.000 0.877 291 V CB 2.627 34.457 31.823 0.011 0.000 0.996 291 V HN 0.615 nan 8.190 nan 0.000 0.425 292 R N 2.579 123.093 120.500 0.023 0.000 2.437 292 R HA 0.783 5.127 4.340 0.006 0.000 0.310 292 R C -1.483 174.835 176.300 0.029 0.000 0.955 292 R CA -0.598 55.507 56.100 0.009 0.000 0.851 292 R CB 2.290 32.606 30.300 0.026 0.000 1.161 292 R HN 0.544 nan 8.270 nan 0.000 0.446 293 V N 3.595 123.502 119.914 -0.011 0.000 2.444 293 V HA 0.256 4.379 4.120 0.006 0.000 0.294 293 V C -0.773 175.270 176.094 -0.084 0.000 1.022 293 V CA -0.978 61.311 62.300 -0.020 0.000 0.850 293 V CB 1.535 33.351 31.823 -0.011 0.000 0.992 293 V HN 0.730 nan 8.190 nan 0.000 0.426 294 H N 4.471 123.487 119.070 -0.091 0.000 2.552 294 H HA 0.594 5.153 4.556 0.006 0.000 0.311 294 H C -0.855 174.399 175.328 -0.123 0.000 1.071 294 H CA -0.272 55.768 56.048 -0.013 0.000 1.307 294 H CB 0.709 30.466 29.762 -0.007 0.000 1.416 294 H HN 0.487 nan 8.280 nan 0.000 0.464 295 F N 2.358 122.363 119.950 0.093 0.000 2.421 295 F HA 0.283 4.813 4.527 0.005 0.000 0.337 295 F C 0.739 176.577 175.800 0.063 0.000 1.105 295 F CA -1.144 56.897 58.000 0.067 0.000 1.049 295 F CB 1.131 40.158 39.000 0.044 0.000 1.139 295 F HN 0.441 nan 8.300 nan 0.000 0.479 296 K N 3.485 124.005 120.400 0.200 0.000 2.138 296 K HA 0.450 4.774 4.320 0.006 0.000 0.251 296 K C -2.751 173.929 176.600 0.134 0.000 1.015 296 K CA -1.567 54.795 56.287 0.127 0.000 0.917 296 K CB 0.121 32.662 32.500 0.068 0.000 1.021 296 K HN 0.241 nan 8.250 nan 0.000 0.485 297 P HA -0.022 nan 4.420 nan 0.000 0.272 297 P C -0.594 176.741 177.300 0.057 0.000 1.223 297 P CA -0.187 62.957 63.100 0.074 0.000 0.784 297 P CB 0.315 32.051 31.700 0.060 0.000 0.923 298 T N 4.566 119.152 114.554 0.054 0.000 2.866 298 T HA 0.014 4.367 4.350 0.006 0.000 0.293 298 T C -1.375 173.326 174.700 0.002 0.000 1.005 298 T CA -0.169 61.951 62.100 0.035 0.000 1.162 298 T CB -0.581 68.319 68.868 0.054 0.000 0.968 298 T HN 0.383 nan 8.240 nan 0.000 0.530 299 P HA -0.029 nan 4.420 nan 0.000 0.215 299 P C 0.311 177.616 177.300 0.009 0.000 1.157 299 P CA 0.740 63.743 63.100 -0.161 0.000 0.868 299 P CB 0.212 31.537 31.700 -0.625 0.000 0.788 300 S N 0.773 116.498 115.700 0.042 0.000 2.474 300 S HA 0.375 4.849 4.470 0.006 0.000 0.276 300 S C 0.439 174.945 174.600 -0.157 0.000 1.227 300 S CA -0.228 57.934 58.200 -0.063 0.000 1.050 300 S CB -0.632 62.361 63.200 -0.345 0.000 0.939 300 S HN 0.051 nan 8.310 nan 0.000 0.490 301 I N -0.466 120.096 120.570 -0.012 0.000 2.769 301 I HA 0.495 4.668 4.170 0.006 0.000 0.298 301 I C -0.670 175.645 176.117 0.330 0.000 1.128 301 I CA -1.100 60.320 61.300 0.200 0.000 1.031 301 I CB 1.730 39.837 38.000 0.178 0.000 1.235 301 I HN 0.547 nan 8.210 nan 0.000 0.423 302 F N 4.585 124.680 119.950 0.243 0.000 2.662 302 F HA 0.341 4.871 4.527 0.005 0.000 0.365 302 F C -0.229 175.607 175.800 0.060 0.000 1.222 302 F CA -0.052 58.010 58.000 0.102 0.000 1.315 302 F CB 0.016 38.930 39.000 -0.144 0.000 1.711 302 F HN 0.620 nan 8.300 nan 0.000 0.651 303 Q N 3.946 123.938 119.800 0.319 0.000 2.418 303 Q HA 0.304 4.648 4.340 0.006 0.000 0.282 303 Q C -2.614 173.470 176.000 0.140 0.000 1.044 303 Q CA -2.220 53.678 55.803 0.158 0.000 0.813 303 Q CB 2.633 31.449 28.738 0.129 0.000 1.428 303 Q HN 0.175 nan 8.270 nan 0.000 0.402 304 P HA 0.002 nan 4.420 nan 0.000 0.275 304 P C -1.279 176.058 177.300 0.062 0.000 1.276 304 P CA 0.144 63.288 63.100 0.074 0.000 0.782 304 P CB 0.525 32.255 31.700 0.048 0.000 0.851 305 Q N 2.991 122.828 119.800 0.063 0.000 2.337 305 Q HA 0.422 4.765 4.340 0.006 0.000 0.266 305 Q C 0.056 176.079 176.000 0.037 0.000 1.023 305 Q CA -0.851 54.983 55.803 0.051 0.000 0.829 305 Q CB 2.415 31.190 28.738 0.061 0.000 1.306 305 Q HN 0.358 nan 8.270 nan 0.000 0.449 306 R N 1.042 121.559 120.500 0.028 0.000 2.438 306 R HA 0.431 4.775 4.340 0.006 0.000 0.287 306 R C -0.049 176.263 176.300 0.020 0.000 1.077 306 R CA 0.293 56.405 56.100 0.020 0.000 1.034 306 R CB 1.145 31.454 30.300 0.014 0.000 0.993 306 R HN 0.614 nan 8.270 nan 0.000 0.459 307 T N 1.790 116.356 114.554 0.020 0.000 2.658 307 T HA 0.469 4.822 4.350 0.006 0.000 0.306 307 T C -1.375 173.343 174.700 0.031 0.000 1.544 307 T CA -0.751 61.368 62.100 0.032 0.000 0.991 307 T CB 0.805 69.703 68.868 0.048 0.000 1.774 307 T HN 0.568 nan 8.240 nan 0.000 0.479 308 I N 0.077 120.688 120.570 0.068 0.000 3.170 308 I HA 0.804 4.977 4.170 0.006 0.000 0.312 308 I C -0.636 175.405 176.117 -0.127 0.000 1.085 308 I CA -1.052 60.272 61.300 0.039 0.000 0.999 308 I CB 2.000 40.086 38.000 0.144 0.000 1.233 308 I HN 0.749 nan 8.210 nan 0.000 0.467 309 D N 2.046 122.316 120.400 -0.217 0.000 2.569 309 D HA 0.330 4.973 4.640 0.006 0.000 0.266 309 D C 0.972 176.898 176.300 -0.623 0.000 1.164 309 D CA -0.640 53.077 54.000 -0.472 0.000 1.071 309 D CB 1.811 42.453 40.800 -0.265 0.000 1.183 309 D HN 0.662 nan 8.370 nan 0.000 0.613 310 I N -0.073 120.080 120.570 -0.695 0.000 2.530 310 I HA -0.249 3.925 4.170 0.006 0.000 0.257 310 I C 1.536 177.510 176.117 -0.239 0.000 1.179 310 I CA 0.861 61.783 61.300 -0.630 0.000 1.440 310 I CB -0.447 37.248 38.000 -0.509 0.000 1.087 310 I HN 0.265 nan 8.210 nan 0.000 0.440 311 N N 0.470 119.089 118.700 -0.136 0.000 2.424 311 N HA 0.024 4.768 4.740 0.006 0.000 0.178 311 N C 1.570 177.102 175.510 0.037 0.000 1.060 311 N CA 1.175 54.213 53.050 -0.020 0.000 0.901 311 N CB 0.818 39.291 38.487 -0.023 0.000 0.979 311 N HN 0.474 nan 8.380 nan 0.000 0.451 312 G N 0.739 109.562 108.800 0.037 0.000 2.201 312 G HA2 -0.222 3.741 3.960 0.006 0.000 0.212 312 G HA3 -0.222 3.741 3.960 0.006 0.000 0.212 312 G C -0.212 174.723 174.900 0.059 0.000 0.994 312 G CA -0.465 44.696 45.100 0.103 0.000 0.644 312 G HN 0.365 nan 8.290 nan 0.000 0.508 313 N N 1.514 120.224 118.700 0.016 0.000 2.513 313 N HA 0.359 5.103 4.740 0.006 0.000 0.268 313 N C -0.068 175.443 175.510 0.002 0.000 1.180 313 N CA -0.160 52.895 53.050 0.008 0.000 0.948 313 N CB 0.615 39.098 38.487 -0.007 0.000 1.083 313 N HN 0.422 nan 8.380 nan 0.000 0.455 314 E N 1.369 121.575 120.200 0.010 0.000 2.384 314 E HA 0.124 4.478 4.350 0.006 0.000 0.266 314 E C -0.272 176.326 176.600 -0.003 0.000 1.012 314 E CA -0.105 56.300 56.400 0.008 0.000 0.901 314 E CB 0.348 30.055 29.700 0.012 0.000 0.967 314 E HN 0.573 nan 8.360 nan 0.000 0.435 315 C N 0.583 119.879 119.300 -0.007 0.000 3.332 315 C HA 0.555 5.019 4.460 0.006 0.000 0.329 315 C C -0.498 174.490 174.990 -0.002 0.000 1.434 315 C CA -1.113 57.898 59.018 -0.011 0.000 1.314 315 C CB 1.238 28.959 27.740 -0.031 0.000 1.664 315 C HN 0.866 nan 8.230 nan 0.000 0.457 316 E N -0.067 120.135 120.200 0.003 0.000 2.175 316 E HA 0.485 4.838 4.350 0.006 0.000 0.278 316 E C -1.053 175.558 176.600 0.019 0.000 0.969 316 E CA -0.309 56.100 56.400 0.015 0.000 0.796 316 E CB 1.388 31.101 29.700 0.022 0.000 1.104 316 E HN 0.871 nan 8.360 nan 0.000 0.395 317 C N 7.250 126.568 119.300 0.030 0.000 2.239 317 C HA 0.456 4.919 4.460 0.006 0.000 0.325 317 C C -0.854 174.177 174.990 0.069 0.000 1.231 317 C CA -0.699 58.340 59.018 0.036 0.000 1.652 317 C CB -0.571 27.187 27.740 0.029 0.000 2.284 317 C HN 0.638 nan 8.230 nan 0.000 0.499 318 L N 8.555 129.828 121.223 0.083 0.000 2.401 318 L HA 0.464 4.807 4.340 0.006 0.000 0.263 318 L C -0.811 176.138 176.870 0.132 0.000 1.004 318 L CA -0.152 54.775 54.840 0.145 0.000 0.881 318 L CB 1.086 43.236 42.059 0.152 0.000 1.219 318 L HN 0.713 nan 8.230 nan 0.000 0.441 319 L N 4.892 126.200 121.223 0.142 0.000 2.334 319 L HA 0.228 4.572 4.340 0.006 0.000 0.286 319 L C 0.387 177.194 176.870 -0.104 0.000 1.108 319 L CA -0.521 54.375 54.840 0.094 0.000 0.875 319 L CB 0.254 42.373 42.059 0.101 0.000 1.246 319 L HN 0.478 nan 8.230 nan 0.000 0.439 320 K N 2.112 122.265 120.400 -0.411 0.000 2.149 320 K HA 0.678 5.002 4.320 0.006 0.000 0.245 320 K C 0.707 176.800 176.600 -0.845 0.000 1.024 320 K CA 0.320 55.866 56.287 -1.235 0.000 0.899 320 K CB 0.464 32.558 32.500 -0.678 0.000 1.038 320 K HN 0.666 nan 8.250 nan 0.000 0.496 321 G N -0.193 108.025 108.800 -0.971 0.000 2.685 321 G HA2 -0.165 3.799 3.960 0.006 0.000 0.387 321 G HA3 -0.165 3.799 3.960 0.006 0.000 0.387 321 G C -1.309 173.298 174.900 -0.489 0.000 1.324 321 G CA -0.858 43.971 45.100 -0.451 0.000 0.878 321 G HN 0.393 nan 8.290 nan 0.000 0.527 322 R N 0.604 120.943 120.500 -0.269 0.000 2.459 322 R HA 0.779 5.123 4.340 0.006 0.000 0.281 322 R C 0.237 176.285 176.300 -0.419 0.000 1.050 322 R CA -0.403 55.567 56.100 -0.217 0.000 1.055 322 R CB 0.799 31.084 30.300 -0.025 0.000 1.045 322 R HN 0.664 nan 8.270 nan 0.000 0.495 323 H N -0.681 118.451 119.070 0.103 0.000 2.946 323 H HA 0.182 4.741 4.556 0.006 0.000 0.365 323 H C -0.960 174.411 175.328 0.072 0.000 1.197 323 H CA -0.956 55.141 56.048 0.082 0.000 1.131 323 H CB 1.714 31.539 29.762 0.106 0.000 1.849 323 H HN 0.507 nan 8.280 nan 0.000 0.555 324 D N 3.100 123.618 120.400 0.196 0.000 2.382 324 D HA 0.012 4.656 4.640 0.006 0.000 0.259 324 D C -1.433 174.930 176.300 0.105 0.000 1.224 324 D CA -1.251 52.813 54.000 0.107 0.000 0.894 324 D CB 1.130 41.973 40.800 0.073 0.000 1.127 324 D HN 0.254 nan 8.370 nan 0.000 0.487 325 P HA 0.001 nan 4.420 nan 0.000 0.229 325 P C 0.419 177.744 177.300 0.041 0.000 1.160 325 P CA 0.126 63.270 63.100 0.073 0.000 0.777 325 P CB 0.402 32.138 31.700 0.060 0.000 0.814 326 C N 1.298 120.606 119.300 0.012 0.000 3.220 326 C HA 0.291 4.755 4.460 0.006 0.000 0.352 326 C C 1.795 176.745 174.990 -0.068 0.000 1.031 326 C CA -0.804 58.203 59.018 -0.018 0.000 1.338 326 C CB -1.284 26.437 27.740 -0.031 0.000 1.763 326 C HN 0.246 nan 8.230 nan 0.000 0.548 327 I N 2.674 123.206 120.570 -0.063 0.000 2.756 327 I HA 0.072 4.246 4.170 0.006 0.000 0.262 327 I C 2.020 177.895 176.117 -0.404 0.000 1.225 327 I CA 1.816 63.041 61.300 -0.124 0.000 1.472 327 I CB -0.397 37.594 38.000 -0.015 0.000 1.094 327 I HN 0.580 nan 8.210 nan 0.000 0.454 328 A N 2.412 124.917 122.820 -0.525 0.000 1.978 328 A HA -0.120 4.204 4.320 0.006 0.000 0.220 328 A C 2.291 179.550 177.584 -0.542 0.000 1.170 328 A CA 1.763 53.207 52.037 -0.990 0.000 0.636 328 A CB -0.771 17.980 19.000 -0.415 0.000 0.810 328 A HN 0.548 nan 8.150 nan 0.000 0.448 329 I N -0.904 119.513 120.570 -0.256 0.000 2.076 329 I HA -0.311 3.863 4.170 0.006 0.000 0.237 329 I C 2.767 178.906 176.117 0.036 0.000 1.059 329 I CA 1.855 63.099 61.300 -0.093 0.000 1.317 329 I CB -0.419 37.479 38.000 -0.169 0.000 1.037 329 I HN 0.273 nan 8.210 nan 0.000 0.398 330 R N 0.694 121.178 120.500 -0.028 0.000 2.115 330 R HA -0.062 4.281 4.340 0.006 0.000 0.230 330 R C 2.401 178.706 176.300 0.009 0.000 1.111 330 R CA 1.172 57.310 56.100 0.063 0.000 0.976 330 R CB -0.635 29.682 30.300 0.028 0.000 0.870 330 R HN 0.482 nan 8.270 nan 0.000 0.445 331 G N 0.835 109.529 108.800 -0.177 0.000 2.432 331 G HA2 -0.301 3.663 3.960 0.006 0.000 0.219 331 G HA3 -0.301 3.663 3.960 0.006 0.000 0.219 331 G C 1.515 176.433 174.900 0.031 0.000 1.135 331 G CA 0.992 46.000 45.100 -0.152 0.000 0.767 331 G HN 0.447 nan 8.290 nan 0.000 0.550 332 S N 0.389 116.065 115.700 -0.040 0.000 2.370 332 S HA -0.127 4.346 4.470 0.006 0.000 0.226 332 S C 2.263 176.890 174.600 0.045 0.000 1.033 332 S CA 1.500 59.741 58.200 0.069 0.000 1.011 332 S CB -0.555 62.692 63.200 0.079 0.000 0.852 332 S HN 0.113 nan 8.310 nan 0.000 0.457 333 V N 1.764 121.685 119.914 0.010 0.000 2.427 333 V HA -0.104 4.019 4.120 0.006 0.000 0.248 333 V C 2.679 178.776 176.094 0.005 0.000 1.051 333 V CA 1.544 63.814 62.300 -0.049 0.000 1.048 333 V CB -0.777 31.009 31.823 -0.062 0.000 0.666 333 V HN 0.479 nan 8.190 nan 0.000 0.456 334 V N -1.143 118.804 119.914 0.055 0.000 2.358 334 V HA -0.262 3.861 4.120 0.006 0.000 0.246 334 V C 2.508 178.653 176.094 0.085 0.000 1.047 334 V CA 2.044 64.389 62.300 0.075 0.000 1.035 334 V CB -0.859 31.033 31.823 0.114 0.000 0.658 334 V HN 0.626 nan 8.190 nan 0.000 0.452 335 C N -0.169 119.203 119.300 0.121 0.000 2.422 335 C HA -0.156 4.307 4.460 0.006 0.000 0.279 335 C C 2.753 177.778 174.990 0.058 0.000 1.305 335 C CA 1.319 60.404 59.018 0.110 0.000 1.757 335 C CB -0.863 26.972 27.740 0.159 0.000 1.962 335 C HN 0.688 nan 8.230 nan 0.000 0.499 336 E N 0.884 121.106 120.200 0.036 0.000 2.072 336 E HA -0.166 4.187 4.350 0.006 0.000 0.191 336 E C 2.140 178.736 176.600 -0.006 0.000 0.985 336 E CA 1.393 57.794 56.400 0.002 0.000 0.801 336 E CB -0.008 29.675 29.700 -0.029 0.000 0.750 336 E HN 0.570 nan 8.360 nan 0.000 0.452 337 S N 0.708 116.407 115.700 -0.002 0.000 2.368 337 S HA -0.112 4.362 4.470 0.006 0.000 0.225 337 S C 1.963 176.574 174.600 0.019 0.000 1.030 337 S CA 0.837 59.036 58.200 -0.003 0.000 0.999 337 S CB -0.185 63.015 63.200 0.000 0.000 0.844 337 S HN 0.265 nan 8.310 nan 0.000 0.459 338 L N 0.712 121.956 121.223 0.035 0.000 2.083 338 L HA -0.084 4.259 4.340 0.006 0.000 0.209 338 L C 2.364 179.252 176.870 0.029 0.000 1.083 338 L CA 0.695 55.560 54.840 0.041 0.000 0.752 338 L CB -0.471 41.619 42.059 0.051 0.000 0.899 338 L HN 0.281 nan 8.230 nan 0.000 0.433 339 L N 0.144 121.379 121.223 0.019 0.000 2.083 339 L HA -0.130 4.214 4.340 0.006 0.000 0.209 339 L C 2.600 179.472 176.870 0.003 0.000 1.083 339 L CA 1.918 56.763 54.840 0.008 0.000 0.752 339 L CB -0.648 41.411 42.059 -0.001 0.000 0.899 339 L HN 0.138 nan 8.230 nan 0.000 0.433 340 A N -0.533 122.287 122.820 -0.000 0.000 1.902 340 A HA -0.158 4.165 4.320 0.006 0.000 0.217 340 A C 2.256 179.850 177.584 0.016 0.000 1.181 340 A CA 1.958 53.993 52.037 -0.003 0.000 0.623 340 A CB -0.859 18.132 19.000 -0.015 0.000 0.818 340 A HN 0.489 nan 8.150 nan 0.000 0.443 341 L N -0.669 120.572 121.223 0.030 0.000 2.046 341 L HA -0.159 4.184 4.340 0.006 0.000 0.208 341 L C 2.558 179.453 176.870 0.042 0.000 1.077 341 L CA 1.103 55.972 54.840 0.048 0.000 0.747 341 L CB -0.525 41.571 42.059 0.061 0.000 0.896 341 L HN 0.248 nan 8.230 nan 0.000 0.432 342 V N -0.476 119.456 119.914 0.031 0.000 2.295 342 V HA -0.285 3.838 4.120 0.006 0.000 0.246 342 V C 2.385 178.488 176.094 0.015 0.000 1.049 342 V CA 1.417 63.730 62.300 0.023 0.000 1.024 342 V CB -0.380 31.452 31.823 0.016 0.000 0.648 342 V HN 0.247 nan 8.190 nan 0.000 0.447 343 L N 0.469 121.698 121.223 0.010 0.000 2.046 343 L HA -0.107 4.237 4.340 0.006 0.000 0.208 343 L C 2.543 179.421 176.870 0.013 0.000 1.077 343 L CA 2.316 57.159 54.840 0.004 0.000 0.747 343 L CB -1.264 40.792 42.059 -0.004 0.000 0.896 343 L HN 0.295 nan 8.230 nan 0.000 0.432 344 A N -1.145 121.689 122.820 0.023 0.000 1.933 344 A HA -0.256 4.068 4.320 0.006 0.000 0.218 344 A C 2.130 179.745 177.584 0.052 0.000 1.175 344 A CA 1.811 53.870 52.037 0.036 0.000 0.628 344 A CB -0.726 18.301 19.000 0.045 0.000 0.814 344 A HN 0.474 nan 8.150 nan 0.000 0.444 345 D N -0.724 119.707 120.400 0.051 0.000 2.117 345 D HA -0.146 4.498 4.640 0.006 0.000 0.197 345 D C 1.949 178.260 176.300 0.017 0.000 0.987 345 D CA 1.350 55.385 54.000 0.058 0.000 0.829 345 D CB -0.181 40.646 40.800 0.044 0.000 0.961 345 D HN 0.252 nan 8.370 nan 0.000 0.460 346 M N -0.015 119.584 119.600 -0.002 0.000 2.175 346 M HA -0.085 4.398 4.480 0.006 0.000 0.264 346 M C 2.312 178.610 176.300 -0.002 0.000 1.063 346 M CA 0.527 55.814 55.300 -0.022 0.000 1.119 346 M CB -0.749 31.842 32.600 -0.016 0.000 1.377 346 M HN -0.008 nan 8.290 nan 0.000 0.415 347 V N 0.651 120.575 119.914 0.018 0.000 2.407 347 V HA -0.247 3.877 4.120 0.006 0.000 0.248 347 V C 2.475 178.599 176.094 0.050 0.000 1.055 347 V CA 1.376 63.691 62.300 0.024 0.000 1.049 347 V CB -0.585 31.249 31.823 0.020 0.000 0.662 347 V HN 0.394 nan 8.190 nan 0.000 0.455 348 L N -0.999 120.278 121.223 0.091 0.000 2.044 348 L HA -0.123 4.220 4.340 0.006 0.000 0.205 348 L C 2.375 179.388 176.870 0.239 0.000 1.075 348 L CA 1.334 56.291 54.840 0.196 0.000 0.747 348 L CB -0.529 41.709 42.059 0.299 0.000 0.903 348 L HN 0.269 nan 8.230 nan 0.000 0.435 349 L N 0.025 121.253 121.223 0.009 0.000 2.079 349 L HA -0.229 4.114 4.340 0.006 0.000 0.210 349 L C 2.257 179.107 176.870 -0.032 0.000 1.081 349 L CA 1.259 55.936 54.840 -0.271 0.000 0.752 349 L CB -0.624 41.178 42.059 -0.427 0.000 0.896 349 L HN 0.358 nan 8.230 nan 0.000 0.433 350 N N 0.368 119.083 118.700 0.025 0.000 2.364 350 N HA -0.150 4.594 4.740 0.006 0.000 0.183 350 N C 1.726 177.346 175.510 0.183 0.000 1.022 350 N CA 0.805 53.907 53.050 0.088 0.000 0.883 350 N CB -0.151 38.379 38.487 0.071 0.000 0.965 350 N HN 0.263 nan 8.380 nan 0.000 0.438 351 L N -0.364 120.953 121.223 0.156 0.000 2.349 351 L HA -0.128 4.215 4.340 0.006 0.000 0.220 351 L C 1.854 178.932 176.870 0.346 0.000 1.130 351 L CA 1.508 56.447 54.840 0.164 0.000 0.791 351 L CB -0.778 41.350 42.059 0.116 0.000 0.918 351 L HN 0.409 nan 8.230 nan 0.000 0.444 352 T N -5.979 108.748 114.554 0.289 0.000 3.107 352 T HA 0.056 4.410 4.350 0.006 0.000 0.249 352 T C 1.837 176.636 174.700 0.166 0.000 1.096 352 T CA 0.507 62.752 62.100 0.242 0.000 1.012 352 T CB 0.204 69.192 68.868 0.200 0.000 0.977 352 T HN 0.123 nan 8.240 nan 0.000 0.527 353 S N 1.634 117.439 115.700 0.174 0.000 2.359 353 S HA 0.015 4.488 4.470 0.006 0.000 0.224 353 S C 0.813 175.307 174.600 -0.177 0.000 1.035 353 S CA 0.982 59.189 58.200 0.012 0.000 1.018 353 S CB -0.143 63.093 63.200 0.060 0.000 0.876 353 S HN 0.612 nan 8.310 nan 0.000 0.448 354 K N 0.240 120.325 120.400 -0.526 0.000 2.221 354 K HA 0.371 4.695 4.320 0.006 0.000 0.258 354 K C 0.451 176.855 176.600 -0.327 0.000 0.944 354 K CA -0.467 55.487 56.287 -0.555 0.000 0.823 354 K CB 1.621 33.571 32.500 -0.916 0.000 1.113 354 K HN -0.074 nan 8.250 nan 0.000 0.431 355 I N 3.189 123.667 120.570 -0.154 0.000 2.423 355 I HA -0.259 3.914 4.170 0.006 0.000 0.254 355 I C 2.070 178.185 176.117 -0.002 0.000 1.151 355 I CA 1.693 62.967 61.300 -0.042 0.000 1.421 355 I CB -0.253 37.731 38.000 -0.026 0.000 1.079 355 I HN 0.777 nan 8.210 nan 0.000 0.431 356 E N -0.629 119.539 120.200 -0.052 0.000 2.204 356 E HA -0.275 4.078 4.350 0.006 0.000 0.195 356 E C 2.119 178.833 176.600 0.189 0.000 0.990 356 E CA 1.443 57.869 56.400 0.044 0.000 0.821 356 E CB -0.928 28.786 29.700 0.024 0.000 0.750 356 E HN 0.672 nan 8.360 nan 0.000 0.477 357 Y N 0.559 120.889 120.300 0.050 0.000 2.145 357 Y HA -0.186 4.368 4.550 0.006 0.000 0.286 357 Y C 2.333 178.279 175.900 0.076 0.000 1.145 357 Y CA 0.208 58.339 58.100 0.052 0.000 1.148 357 Y CB -0.056 38.437 38.460 0.056 0.000 0.981 357 Y HN 0.051 nan 8.280 nan 0.000 0.507 358 L N 0.525 121.918 121.223 0.282 0.000 2.046 358 L HA -0.222 4.121 4.340 0.006 0.000 0.208 358 L C 2.188 179.235 176.870 0.295 0.000 1.077 358 L CA 1.740 56.766 54.840 0.309 0.000 0.747 358 L CB -0.679 41.529 42.059 0.249 0.000 0.896 358 L HN 0.057 nan 8.230 nan 0.000 0.432 359 K N -1.036 119.478 120.400 0.190 0.000 2.026 359 K HA -0.138 4.185 4.320 0.006 0.000 0.208 359 K C 2.028 178.704 176.600 0.127 0.000 1.048 359 K CA 1.841 58.217 56.287 0.148 0.000 0.929 359 K CB -0.469 32.088 32.500 0.095 0.000 0.713 359 K HN 0.305 nan 8.250 nan 0.000 0.439 360 T N 1.566 116.189 114.554 0.114 0.000 2.788 360 T HA -0.096 4.258 4.350 0.006 0.000 0.268 360 T C 1.890 176.604 174.700 0.025 0.000 1.044 360 T CA 1.119 63.262 62.100 0.071 0.000 1.139 360 T CB -0.121 68.793 68.868 0.077 0.000 0.867 360 T HN 0.147 nan 8.240 nan 0.000 0.454 361 I N -0.954 119.618 120.570 0.003 0.000 2.400 361 I HA -0.042 4.131 4.170 0.006 0.000 0.248 361 I C 1.991 177.971 176.117 -0.229 0.000 1.109 361 I CA 1.219 62.429 61.300 -0.150 0.000 1.425 361 I CB -0.168 37.678 38.000 -0.257 0.000 1.094 361 I HN 0.204 nan 8.210 nan 0.000 0.425 362 Y N 0.722 121.039 120.300 0.028 0.000 2.262 362 Y HA -0.002 4.551 4.550 0.006 0.000 0.295 362 Y C 2.316 178.226 175.900 0.017 0.000 1.121 362 Y CA 0.794 58.906 58.100 0.020 0.000 1.144 362 Y CB -0.382 38.091 38.460 0.022 0.000 1.043 362 Y HN 0.120 nan 8.280 nan 0.000 0.528 363 N N 0.180 118.987 118.700 0.178 0.000 2.457 363 N HA -0.063 4.680 4.740 0.006 0.000 0.180 363 N C -0.031 175.517 175.510 0.063 0.000 1.050 363 N CA 0.802 53.915 53.050 0.104 0.000 0.906 363 N CB -0.054 38.485 38.487 0.087 0.000 0.968 363 N HN 0.482 nan 8.380 nan 0.000 0.445 364 E N 0.364 120.593 120.200 0.048 0.000 3.269 364 E HA 0.227 4.580 4.350 0.006 0.000 0.221 364 E C -0.770 175.833 176.600 0.005 0.000 1.113 364 E CA -0.250 56.165 56.400 0.024 0.000 1.385 364 E CB 0.165 29.878 29.700 0.022 0.000 1.345 364 E HN 0.175 nan 8.360 nan 0.000 0.435 365 N N 0.000 118.704 118.700 0.007 0.000 1.763 365 N HA 0.000 4.743 4.740 0.006 0.000 0.220 365 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 365 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667