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 2g21_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.212 58.200 0.021 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 S N 2.563 118.253 115.700 -0.017 0.000 2.599 4 S HA 0.909 5.379 4.470 -0.000 0.000 0.294 4 S C -0.726 173.831 174.600 -0.072 0.000 1.094 4 S CA -0.734 57.433 58.200 -0.054 0.000 0.931 4 S CB 1.779 64.976 63.200 -0.005 0.000 1.093 4 S HN 1.710 nan 8.310 nan 0.000 0.488 5 V N 2.100 121.934 119.914 -0.133 0.000 2.612 5 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 5 V C -1.003 175.048 176.094 -0.072 0.000 1.059 5 V CA -0.991 61.252 62.300 -0.095 0.000 0.886 5 V CB 1.038 32.792 31.823 -0.115 0.000 1.007 5 V HN 1.008 nan 8.190 nan 0.000 0.426 6 I N 6.821 127.388 120.570 -0.005 0.000 2.648 6 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 6 I C -0.047 176.082 176.117 0.020 0.000 1.153 6 I CA 0.327 61.638 61.300 0.018 0.000 1.426 6 I CB 0.693 38.712 38.000 0.033 0.000 1.381 6 I HN 0.482 nan 8.210 nan 0.000 0.571 7 L N 5.346 126.579 121.223 0.017 0.000 2.334 7 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 7 L C -0.052 176.746 176.870 -0.121 0.000 1.013 7 L CA -0.666 54.166 54.840 -0.014 0.000 0.816 7 L CB 1.736 43.837 42.059 0.070 0.000 1.278 7 L HN 0.486 nan 8.230 nan 0.000 0.431 8 T N 1.459 115.819 114.554 -0.323 0.000 2.799 8 T HA 0.164 4.514 4.350 -0.000 0.000 0.286 8 T C -0.192 174.117 174.700 -0.651 0.000 0.973 8 T CA -0.342 61.492 62.100 -0.444 0.000 1.035 8 T CB 0.656 69.206 68.868 -0.529 0.000 0.932 8 T HN 0.563 nan 8.240 nan 0.000 0.469 9 N N 2.448 120.858 118.700 -0.483 0.000 2.457 9 N HA 0.247 4.987 4.740 -0.000 0.000 0.250 9 N C -1.442 173.817 175.510 -0.418 0.000 0.982 9 N CA -0.550 52.077 53.050 -0.704 0.000 0.941 9 N CB 0.562 38.722 38.487 -0.544 0.000 1.120 9 N HN 0.564 nan 8.380 nan 0.000 0.505 10 Y N 5.718 125.719 120.300 -0.497 0.000 2.369 10 Y HA 0.258 4.808 4.550 -0.000 0.000 0.337 10 Y C 0.570 176.343 175.900 -0.211 0.000 0.961 10 Y CA -0.437 57.541 58.100 -0.204 0.000 1.186 10 Y CB 0.506 38.997 38.460 0.052 0.000 1.139 10 Y HN 0.692 nan 8.280 nan 0.000 0.494 11 M N 4.880 124.097 119.600 -0.639 0.000 2.545 11 M HA -0.404 4.076 4.480 -0.000 0.000 0.192 11 M C 0.103 176.212 176.300 -0.318 0.000 0.512 11 M CA 1.531 56.504 55.300 -0.546 0.000 0.508 11 M CB -1.003 31.137 32.600 -0.767 0.000 1.844 11 M HN 0.833 nan 8.290 nan 0.000 0.756 12 D N -1.981 118.264 120.400 -0.259 0.000 3.006 12 D HA -0.185 4.455 4.640 -0.000 0.000 0.208 12 D C 1.110 177.453 176.300 0.072 0.000 1.116 12 D CA 2.080 56.063 54.000 -0.028 0.000 0.998 12 D CB -1.022 39.910 40.800 0.219 0.000 1.124 12 D HN 0.831 nan 8.370 nan 0.000 0.413 13 T N -4.058 110.447 114.554 -0.082 0.000 2.985 13 T HA 0.255 4.605 4.350 -0.000 0.000 0.254 13 T C 0.610 175.310 174.700 -0.001 0.000 1.021 13 T CA -0.104 61.961 62.100 -0.058 0.000 0.957 13 T CB 0.784 69.599 68.868 -0.088 0.000 1.047 13 T HN 0.115 nan 8.240 nan 0.000 0.511 14 Q N 0.219 120.004 119.800 -0.026 0.000 2.289 14 Q HA 0.529 4.869 4.340 -0.000 0.000 0.270 14 Q C -2.089 173.787 176.000 -0.206 0.000 1.038 14 Q CA -0.786 55.074 55.803 0.095 0.000 0.812 14 Q CB 2.427 31.400 28.738 0.391 0.000 1.300 14 Q HN 0.397 nan 8.270 nan 0.000 0.427 15 Y N 1.870 122.089 120.300 -0.135 0.000 2.373 15 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 15 Y C -0.958 174.893 175.900 -0.081 0.000 0.979 15 Y CA -0.872 57.018 58.100 -0.349 0.000 1.080 15 Y CB 1.368 39.303 38.460 -0.875 0.000 1.190 15 Y HN 0.504 nan 8.280 nan 0.000 0.446 16 Y N -0.233 120.076 120.300 0.015 0.000 2.581 16 Y HA 0.951 5.501 4.550 -0.000 0.000 0.337 16 Y C -0.391 175.571 175.900 0.102 0.000 1.108 16 Y CA -1.863 56.252 58.100 0.025 0.000 1.033 16 Y CB 1.234 39.665 38.460 -0.049 0.000 1.318 16 Y HN 0.690 nan 8.280 nan 0.000 0.459 17 G N 0.199 109.187 108.800 0.314 0.000 3.015 17 G HA2 0.643 4.603 3.960 -0.000 0.000 0.281 17 G HA3 0.643 4.603 3.960 -0.000 0.000 0.281 17 G C -1.753 173.292 174.900 0.241 0.000 1.386 17 G CA -1.324 43.940 45.100 0.274 0.000 0.959 17 G HN 0.650 nan 8.290 nan 0.000 0.522 18 E N -0.573 119.741 120.200 0.191 0.000 2.204 18 E HA 0.560 4.910 4.350 -0.000 0.000 0.276 18 E C -0.420 176.267 176.600 0.145 0.000 0.974 18 E CA -0.492 55.990 56.400 0.137 0.000 0.815 18 E CB 2.468 32.221 29.700 0.088 0.000 1.119 18 E HN 0.594 nan 8.360 nan 0.000 0.393 19 I N -2.258 118.378 120.570 0.109 0.000 2.934 19 I HA 0.776 4.946 4.170 -0.000 0.000 0.306 19 I C -0.260 175.908 176.117 0.086 0.000 1.110 19 I CA -1.145 60.210 61.300 0.092 0.000 1.019 19 I CB 2.257 40.282 38.000 0.042 0.000 1.227 19 I HN 0.496 nan 8.210 nan 0.000 0.434 20 G N 4.123 112.959 108.800 0.060 0.000 2.416 20 G HA2 0.753 4.713 3.960 -0.000 0.000 0.329 20 G HA3 0.753 4.713 3.960 -0.000 0.000 0.329 20 G C -1.064 173.862 174.900 0.044 0.000 1.173 20 G CA -0.733 44.408 45.100 0.068 0.000 0.929 20 G HN 0.604 nan 8.290 nan 0.000 0.475 21 I N 1.699 122.332 120.570 0.105 0.000 2.447 21 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 21 I C 0.561 176.814 176.117 0.227 0.000 1.023 21 I CA -0.214 61.087 61.300 0.000 0.000 1.083 21 I CB 1.713 39.512 38.000 -0.336 0.000 1.245 21 I HN 1.023 nan 8.210 nan 0.000 0.434 22 G N 4.061 112.977 108.800 0.193 0.000 2.710 22 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.668 22 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.668 22 G C -0.663 174.346 174.900 0.181 0.000 1.320 22 G CA -0.906 44.369 45.100 0.292 0.000 0.860 22 G HN 0.529 nan 8.290 nan 0.000 0.538 23 T N 3.569 118.222 114.554 0.165 0.000 2.930 23 T HA 0.643 4.993 4.350 -0.000 0.000 0.313 23 T C -2.267 172.485 174.700 0.087 0.000 1.019 23 T CA -0.460 61.705 62.100 0.108 0.000 1.004 23 T CB 2.413 71.339 68.868 0.097 0.000 0.987 23 T HN 0.666 nan 8.240 nan 0.000 0.456 24 P HA 0.270 nan 4.420 nan 0.000 0.274 24 P C -2.733 174.613 177.300 0.078 0.000 1.231 24 P CA -1.709 61.425 63.100 0.057 0.000 0.790 24 P CB -0.076 31.643 31.700 0.032 0.000 0.951 25 P HA 0.073 nan 4.420 nan 0.000 0.268 25 P C -0.584 176.757 177.300 0.068 0.000 1.204 25 P CA 0.406 63.559 63.100 0.090 0.000 0.768 25 P CB 0.551 32.287 31.700 0.060 0.000 0.842 26 Q N 1.375 121.250 119.800 0.126 0.000 2.340 26 Q HA 0.261 4.601 4.340 -0.000 0.000 0.259 26 Q C -0.142 175.747 176.000 -0.186 0.000 0.964 26 Q CA -0.410 55.391 55.803 -0.004 0.000 0.900 26 Q CB 0.963 29.805 28.738 0.173 0.000 1.228 26 Q HN 0.388 nan 8.270 nan 0.000 0.449 27 T N 3.683 118.050 114.554 -0.313 0.000 2.779 27 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 27 T C -0.580 173.792 174.700 -0.547 0.000 0.938 27 T CA 0.179 62.111 62.100 -0.279 0.000 1.119 27 T CB -0.014 68.764 68.868 -0.149 0.000 0.891 27 T HN 0.228 nan 8.240 nan 0.000 0.526 28 F N 1.537 121.469 119.950 -0.030 0.000 2.563 28 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 28 F C 0.589 176.351 175.800 -0.062 0.000 1.076 28 F CA -1.327 56.637 58.000 -0.060 0.000 0.921 28 F CB 1.780 40.715 39.000 -0.109 0.000 1.209 28 F HN 0.230 nan 8.300 nan 0.000 0.462 29 K N 2.646 123.115 120.400 0.114 0.000 2.227 29 K HA 0.661 4.981 4.320 -0.000 0.000 0.280 29 K C -0.893 175.713 176.600 0.010 0.000 1.041 29 K CA -0.650 55.692 56.287 0.092 0.000 0.905 29 K CB 1.595 34.135 32.500 0.065 0.000 1.068 29 K HN 0.500 nan 8.250 nan 0.000 0.470 30 V N -0.656 119.234 119.914 -0.041 0.000 3.114 30 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 30 V C -0.691 175.187 176.094 -0.360 0.000 1.168 30 V CA -1.079 61.055 62.300 -0.276 0.000 1.015 30 V CB 1.942 33.472 31.823 -0.488 0.000 1.050 30 V HN 0.364 nan 8.190 nan 0.000 0.433 31 V N 2.842 122.434 119.914 -0.536 0.000 2.439 31 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 31 V C -0.475 175.373 176.094 -0.409 0.000 1.039 31 V CA -0.079 61.973 62.300 -0.414 0.000 0.913 31 V CB 1.092 32.522 31.823 -0.655 0.000 0.983 31 V HN 0.728 nan 8.190 nan 0.000 0.460 32 F N 3.165 123.138 119.950 0.038 0.000 2.375 32 F HA 0.355 4.882 4.527 0.000 0.000 0.362 32 F C 0.372 176.246 175.800 0.124 0.000 1.129 32 F CA -0.494 57.565 58.000 0.097 0.000 1.154 32 F CB 0.707 39.798 39.000 0.153 0.000 1.205 32 F HN 0.451 nan 8.300 nan 0.000 0.513 33 D N 2.073 122.503 120.400 0.050 0.000 2.427 33 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 33 D C 0.998 177.260 176.300 -0.065 0.000 1.076 33 D CA -0.435 53.544 54.000 -0.034 0.000 0.849 33 D CB 1.166 41.939 40.800 -0.044 0.000 1.052 33 D HN 0.533 nan 8.370 nan 0.000 0.515 34 T N 0.079 114.498 114.554 -0.225 0.000 3.160 34 T HA 0.094 4.444 4.350 -0.000 0.000 0.257 34 T C 1.587 176.341 174.700 0.090 0.000 1.147 34 T CA 0.291 62.256 62.100 -0.224 0.000 1.064 34 T CB 0.072 68.425 68.868 -0.858 0.000 0.949 34 T HN 0.331 nan 8.240 nan 0.000 0.526 35 G N 0.941 109.787 108.800 0.077 0.000 3.141 35 G HA2 0.424 4.384 3.960 -0.000 0.000 0.218 35 G HA3 0.424 4.384 3.960 -0.000 0.000 0.218 35 G C 0.296 175.317 174.900 0.202 0.000 1.170 35 G CA 0.108 45.302 45.100 0.157 0.000 0.769 35 G HN 0.785 nan 8.290 nan 0.000 0.546 36 S N -2.269 113.551 115.700 0.201 0.000 2.656 36 S HA 0.612 5.082 4.470 -0.000 0.000 0.273 36 S C -0.026 174.679 174.600 0.174 0.000 1.168 36 S CA -0.210 58.122 58.200 0.220 0.000 0.817 36 S CB 1.694 65.118 63.200 0.373 0.000 1.146 36 S HN -0.058 nan 8.310 nan 0.000 0.475 37 S N 0.154 115.946 115.700 0.153 0.000 2.733 37 S HA 0.367 4.837 4.470 -0.000 0.000 0.247 37 S C -0.323 174.340 174.600 0.106 0.000 1.043 37 S CA -0.393 57.879 58.200 0.119 0.000 1.066 37 S CB -0.278 62.989 63.200 0.112 0.000 1.045 37 S HN 0.696 nan 8.310 nan 0.000 0.586 38 N N 0.822 119.608 118.700 0.143 0.000 2.472 38 N HA 0.591 5.331 4.740 -0.000 0.000 0.289 38 N C -1.048 174.563 175.510 0.168 0.000 1.156 38 N CA -0.466 52.675 53.050 0.151 0.000 0.940 38 N CB 1.244 39.833 38.487 0.170 0.000 1.200 38 N HN -0.116 nan 8.380 nan 0.000 0.511 39 V N 2.045 122.044 119.914 0.141 0.000 2.495 39 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 39 V C -0.900 175.316 176.094 0.203 0.000 1.031 39 V CA -0.566 61.774 62.300 0.067 0.000 0.871 39 V CB 0.719 32.552 31.823 0.017 0.000 0.988 39 V HN 0.706 nan 8.190 nan 0.000 0.432 40 W N 5.160 126.448 121.300 -0.021 0.000 3.363 40 W HA 0.801 5.461 4.660 -0.000 0.000 0.306 40 W C -1.913 174.537 176.519 -0.116 0.000 1.253 40 W CA -1.077 56.256 57.345 -0.020 0.000 1.195 40 W CB 1.125 30.568 29.460 -0.028 0.000 1.366 40 W HN 0.563 nan 8.180 nan 0.000 0.551 41 V N -1.518 118.492 119.914 0.160 0.000 3.130 41 V HA 0.721 4.841 4.120 -0.000 0.000 0.310 41 V C -2.914 173.305 176.094 0.208 0.000 1.158 41 V CA -3.095 59.107 62.300 -0.163 0.000 1.029 41 V CB 1.765 33.037 31.823 -0.918 0.000 1.057 41 V HN 0.306 nan 8.190 nan 0.000 0.436 42 P HA 0.263 nan 4.420 nan 0.000 0.271 42 P C -0.412 177.021 177.300 0.222 0.000 1.216 42 P CA 0.445 63.694 63.100 0.248 0.000 0.771 42 P CB 0.844 32.715 31.700 0.286 0.000 0.864 43 S N 1.470 117.281 115.700 0.185 0.000 2.585 43 S HA 0.188 4.658 4.470 -0.000 0.000 0.277 43 S C 1.430 176.167 174.600 0.229 0.000 1.241 43 S CA -0.176 58.165 58.200 0.235 0.000 1.041 43 S CB 0.217 63.521 63.200 0.174 0.000 0.987 43 S HN 0.454 nan 8.310 nan 0.000 0.512 44 S N 3.402 119.238 115.700 0.227 0.000 2.547 44 S HA 0.050 4.520 4.470 -0.000 0.000 0.235 44 S C 0.795 175.479 174.600 0.140 0.000 0.980 44 S CA 0.561 58.852 58.200 0.152 0.000 0.941 44 S CB -0.347 62.901 63.200 0.081 0.000 0.763 44 S HN 0.745 nan 8.310 nan 0.000 0.532 45 K N 0.545 121.059 120.400 0.191 0.000 2.577 45 K HA 0.247 4.567 4.320 -0.000 0.000 0.210 45 K C -0.355 176.353 176.600 0.181 0.000 1.048 45 K CA -0.287 56.110 56.287 0.182 0.000 1.188 45 K CB 0.019 32.670 32.500 0.252 0.000 0.910 45 K HN 0.388 nan 8.250 nan 0.000 0.483 46 c N 2.891 121.593 118.600 0.169 0.000 2.239 46 c HA 0.232 4.802 4.570 -0.000 0.000 0.325 46 c C 0.791 174.986 174.090 0.175 0.000 1.231 46 c CA -0.899 55.538 56.329 0.179 0.000 1.652 46 c CB -0.842 41.762 42.510 0.157 0.000 2.284 46 c HN 0.608 nan 8.230 nan 0.000 0.499 47 S N 6.852 122.656 115.700 0.174 0.000 2.563 47 S HA 0.058 4.528 4.470 -0.000 0.000 0.294 47 S C 1.155 175.804 174.600 0.081 0.000 1.279 47 S CA -0.150 58.103 58.200 0.089 0.000 1.069 47 S CB 0.569 63.777 63.200 0.013 0.000 0.828 47 S HN 0.836 nan 8.310 nan 0.000 0.497 48 R N 2.076 122.602 120.500 0.042 0.000 2.355 48 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 48 R C 1.716 178.015 176.300 -0.000 0.000 1.107 48 R CA 0.652 56.777 56.100 0.041 0.000 1.021 48 R CB -1.480 28.835 30.300 0.025 0.000 0.852 48 R HN 0.781 nan 8.270 nan 0.000 0.475 49 L N -0.183 120.981 121.223 -0.097 0.000 1.963 49 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 49 L C 0.534 177.290 176.870 -0.189 0.000 1.076 49 L CA 1.342 56.047 54.840 -0.226 0.000 0.772 49 L CB -0.939 40.835 42.059 -0.475 0.000 0.892 49 L HN 0.058 nan 8.230 nan 0.000 0.435 50 Y N 1.541 121.843 120.300 0.003 0.000 2.754 50 Y HA -0.078 4.472 4.550 0.000 0.000 0.349 50 Y C 1.988 177.886 175.900 -0.004 0.000 1.179 50 Y CA 0.212 58.307 58.100 -0.009 0.000 1.538 50 Y CB -0.534 37.914 38.460 -0.021 0.000 1.200 50 Y HN 0.158 nan 8.280 nan 0.000 0.522 51 T N -0.961 113.656 114.554 0.104 0.000 2.869 51 T HA -0.293 4.057 4.350 -0.000 0.000 0.270 51 T C 1.979 176.700 174.700 0.035 0.000 1.082 51 T CA 1.091 63.233 62.100 0.069 0.000 1.123 51 T CB -0.168 68.678 68.868 -0.037 0.000 0.856 51 T HN 0.672 nan 8.240 nan 0.000 0.499 52 A N 0.454 123.269 122.820 -0.008 0.000 1.898 52 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 52 A C 2.664 180.158 177.584 -0.150 0.000 1.181 52 A CA 1.213 53.147 52.037 -0.173 0.000 0.620 52 A CB -1.252 17.687 19.000 -0.101 0.000 0.819 52 A HN 0.681 nan 8.150 nan 0.000 0.442 53 c N -0.936 117.691 118.600 0.046 0.000 2.472 53 c HA 0.072 4.642 4.570 -0.000 0.000 0.278 53 c C 2.512 176.678 174.090 0.126 0.000 1.447 53 c CA 0.787 57.180 56.329 0.106 0.000 1.773 53 c CB -1.137 41.470 42.510 0.162 0.000 1.793 53 c HN 0.445 nan 8.230 nan 0.000 0.544 54 V N -1.338 118.668 119.914 0.153 0.000 2.878 54 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 54 V C 1.419 177.562 176.094 0.082 0.000 1.075 54 V CA 1.446 63.828 62.300 0.137 0.000 1.096 54 V CB -0.540 31.398 31.823 0.191 0.000 0.724 54 V HN 0.506 nan 8.190 nan 0.000 0.467 55 Y N -0.901 119.357 120.300 -0.070 0.000 2.458 55 Y HA 0.343 4.893 4.550 -0.000 0.000 0.256 55 Y C 0.927 176.900 175.900 0.122 0.000 1.159 55 Y CA -0.701 57.374 58.100 -0.042 0.000 1.261 55 Y CB -0.214 38.176 38.460 -0.116 0.000 1.119 55 Y HN 0.361 nan 8.280 nan 0.000 0.524 56 H N -0.828 118.324 119.070 0.136 0.000 2.690 56 H HA 0.307 4.863 4.556 -0.000 0.000 0.368 56 H C -0.471 174.923 175.328 0.110 0.000 1.150 56 H CA -1.436 54.669 56.048 0.095 0.000 1.174 56 H CB 1.809 31.628 29.762 0.093 0.000 1.684 56 H HN -0.200 nan 8.280 nan 0.000 0.538 57 K N 2.516 123.056 120.400 0.233 0.000 2.412 57 K HA 0.171 4.491 4.320 -0.000 0.000 0.281 57 K C -0.961 175.880 176.600 0.402 0.000 1.027 57 K CA -0.092 56.313 56.287 0.198 0.000 0.989 57 K CB 0.340 32.858 32.500 0.030 0.000 0.935 57 K HN 0.344 nan 8.250 nan 0.000 0.475 58 L N 4.650 126.081 121.223 0.345 0.000 2.334 58 L HA 0.446 4.786 4.340 -0.000 0.000 0.273 58 L C -0.265 176.918 176.870 0.522 0.000 1.013 58 L CA -1.138 53.946 54.840 0.407 0.000 0.816 58 L CB 1.060 43.267 42.059 0.245 0.000 1.278 58 L HN 0.551 nan 8.230 nan 0.000 0.431 59 F N 2.153 122.345 119.950 0.403 0.000 2.424 59 F HA 0.214 4.741 4.527 -0.000 0.000 0.356 59 F C 0.201 176.143 175.800 0.236 0.000 1.110 59 F CA -0.253 58.001 58.000 0.423 0.000 1.161 59 F CB 0.692 39.861 39.000 0.280 0.000 1.115 59 F HN 0.416 nan 8.300 nan 0.000 0.507 60 D N 5.641 125.750 120.400 -0.485 0.000 2.443 60 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 60 D C 0.800 176.575 176.300 -0.875 0.000 1.097 60 D CA 0.125 53.839 54.000 -0.476 0.000 0.865 60 D CB 1.729 42.386 40.800 -0.238 0.000 1.034 60 D HN 0.786 nan 8.370 nan 0.000 0.511 61 A N 2.839 125.168 122.820 -0.819 0.000 2.024 61 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 61 A C 1.779 179.032 177.584 -0.551 0.000 1.164 61 A CA 1.523 53.071 52.037 -0.815 0.000 0.643 61 A CB -0.287 18.121 19.000 -0.987 0.000 0.806 61 A HN 0.545 nan 8.150 nan 0.000 0.451 62 S N -1.113 114.371 115.700 -0.361 0.000 2.840 62 S HA 0.132 4.602 4.470 -0.000 0.000 0.235 62 S C -0.108 174.409 174.600 -0.139 0.000 0.968 62 S CA 0.534 58.616 58.200 -0.197 0.000 1.026 62 S CB -0.207 62.914 63.200 -0.132 0.000 0.788 62 S HN 0.398 nan 8.310 nan 0.000 0.487 63 D N 0.523 120.823 120.400 -0.167 0.000 2.539 63 D HA 0.220 4.860 4.640 -0.000 0.000 0.232 63 D C -0.385 175.896 176.300 -0.031 0.000 1.256 63 D CA -0.021 53.922 54.000 -0.095 0.000 0.810 63 D CB 1.052 41.781 40.800 -0.119 0.000 1.090 63 D HN 0.375 nan 8.370 nan 0.000 0.519 64 S N 0.123 115.826 115.700 0.005 0.000 2.498 64 S HA 0.309 4.779 4.470 -0.000 0.000 0.317 64 S C 1.146 175.845 174.600 0.164 0.000 1.090 64 S CA -0.402 57.877 58.200 0.132 0.000 1.089 64 S CB 1.233 64.606 63.200 0.288 0.000 0.997 64 S HN 0.009 nan 8.310 nan 0.000 0.470 65 S N 3.167 118.947 115.700 0.134 0.000 2.561 65 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 65 S C 1.229 175.920 174.600 0.152 0.000 0.977 65 S CA 0.796 59.071 58.200 0.124 0.000 0.926 65 S CB -0.340 62.911 63.200 0.085 0.000 0.769 65 S HN 0.801 nan 8.310 nan 0.000 0.533 66 S N -0.586 115.226 115.700 0.187 0.000 2.540 66 S HA 0.254 4.724 4.470 -0.000 0.000 0.218 66 S C 0.077 174.820 174.600 0.238 0.000 0.977 66 S CA -0.757 57.549 58.200 0.177 0.000 0.918 66 S CB -0.773 62.514 63.200 0.145 0.000 0.806 66 S HN 0.599 nan 8.310 nan 0.000 0.496 67 Y N 2.809 123.223 120.300 0.190 0.000 2.465 67 Y HA 0.481 5.031 4.550 -0.000 0.000 0.331 67 Y C -0.052 175.963 175.900 0.193 0.000 1.102 67 Y CA -0.133 58.116 58.100 0.248 0.000 1.358 67 Y CB 0.430 39.072 38.460 0.304 0.000 1.213 67 Y HN -0.050 nan 8.280 nan 0.000 0.525 68 K N 6.251 126.388 120.400 -0.440 0.000 2.521 68 K HA 0.151 4.471 4.320 -0.000 0.000 0.248 68 K C -0.705 175.542 176.600 -0.588 0.000 0.978 68 K CA -0.634 55.448 56.287 -0.341 0.000 0.947 68 K CB 0.102 32.526 32.500 -0.128 0.000 1.165 68 K HN 0.775 nan 8.250 nan 0.000 0.445 69 H N 3.092 121.811 119.070 -0.585 0.000 2.998 69 H HA 0.060 4.616 4.556 -0.000 0.000 0.353 69 H C -0.758 174.497 175.328 -0.121 0.000 1.099 69 H CA 1.277 57.153 56.048 -0.287 0.000 1.393 69 H CB 0.787 30.597 29.762 0.081 0.000 1.343 69 H HN 0.688 nan 8.280 nan 0.000 0.609 70 N N 1.086 119.247 118.700 -0.898 0.000 2.859 70 N HA 0.142 4.882 4.740 -0.000 0.000 0.250 70 N C -0.340 174.758 175.510 -0.686 0.000 1.341 70 N CA 0.208 52.939 53.050 -0.531 0.000 0.881 70 N CB 1.413 39.746 38.487 -0.257 0.000 1.516 70 N HN 0.740 nan 8.380 nan 0.000 0.503 71 G N -0.385 108.264 108.800 -0.252 0.000 3.215 71 G HA2 0.067 4.027 3.960 -0.000 0.000 0.236 71 G HA3 0.067 4.027 3.960 -0.000 0.000 0.236 71 G C -0.362 174.551 174.900 0.022 0.000 1.029 71 G CA 0.062 45.115 45.100 -0.078 0.000 0.909 71 G HN 0.520 nan 8.290 nan 0.000 0.543 72 T N 2.104 116.653 114.554 -0.009 0.000 2.656 72 T HA 0.009 4.359 4.350 -0.000 0.000 0.258 72 T C 0.423 175.138 174.700 0.025 0.000 1.020 72 T CA 0.655 62.755 62.100 -0.001 0.000 1.191 72 T CB 0.701 69.554 68.868 -0.025 0.000 1.004 72 T HN 0.466 nan 8.240 nan 0.000 0.498 73 E N 2.113 122.329 120.200 0.027 0.000 2.408 73 E HA 0.399 4.749 4.350 -0.000 0.000 0.259 73 E C -0.347 176.248 176.600 -0.009 0.000 1.110 73 E CA -0.749 55.672 56.400 0.034 0.000 0.929 73 E CB 0.318 30.030 29.700 0.019 0.000 0.971 73 E HN 0.524 nan 8.360 nan 0.000 0.438 74 L N -0.273 120.931 121.223 -0.032 0.000 2.556 74 L HA 0.558 4.898 4.340 -0.000 0.000 0.257 74 L C -1.208 175.597 176.870 -0.108 0.000 0.955 74 L CA -0.632 54.166 54.840 -0.070 0.000 0.850 74 L CB 2.041 44.049 42.059 -0.084 0.000 1.398 74 L HN 0.293 nan 8.230 nan 0.000 0.412 75 T N 3.075 117.560 114.554 -0.116 0.000 2.848 75 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 75 T C -0.721 173.871 174.700 -0.179 0.000 0.995 75 T CA -0.300 61.711 62.100 -0.149 0.000 0.970 75 T CB 1.323 70.126 68.868 -0.109 0.000 0.976 75 T HN 0.627 nan 8.240 nan 0.000 0.441 76 L N 3.814 124.886 121.223 -0.252 0.000 2.319 76 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 76 L C 0.124 176.761 176.870 -0.388 0.000 1.005 76 L CA -0.871 53.770 54.840 -0.332 0.000 0.828 76 L CB 1.397 43.243 42.059 -0.355 0.000 1.227 76 L HN 0.382 nan 8.230 nan 0.000 0.415 77 R N 3.049 123.317 120.500 -0.386 0.000 2.338 77 R HA 0.591 4.931 4.340 -0.000 0.000 0.317 77 R C -1.326 174.750 176.300 -0.373 0.000 0.968 77 R CA -0.559 55.385 56.100 -0.261 0.000 0.849 77 R CB 1.346 31.574 30.300 -0.121 0.000 1.128 77 R HN 0.375 nan 8.270 nan 0.000 0.448 78 Y N -0.175 120.190 120.300 0.109 0.000 2.567 78 Y HA 0.170 4.720 4.550 -0.000 0.000 0.333 78 Y C 1.572 177.527 175.900 0.092 0.000 1.106 78 Y CA -0.672 57.499 58.100 0.119 0.000 1.157 78 Y CB 1.896 40.457 38.460 0.168 0.000 1.277 78 Y HN 0.577 nan 8.280 nan 0.000 0.490 79 S N -0.267 115.589 115.700 0.259 0.000 2.389 79 S HA -0.260 4.210 4.470 -0.000 0.000 0.231 79 S C 1.620 176.311 174.600 0.151 0.000 1.052 79 S CA 2.400 60.700 58.200 0.167 0.000 1.053 79 S CB -0.607 62.686 63.200 0.155 0.000 0.886 79 S HN 0.931 nan 8.310 nan 0.000 0.456 80 T N -0.265 114.391 114.554 0.169 0.000 3.356 80 T HA 0.415 4.765 4.350 -0.000 0.000 0.220 80 T C 1.214 175.988 174.700 0.123 0.000 0.963 80 T CA 0.343 62.511 62.100 0.112 0.000 1.540 80 T CB -0.999 67.901 68.868 0.054 0.000 1.320 80 T HN 0.379 nan 8.240 nan 0.000 0.448 81 G N 0.372 109.248 108.800 0.126 0.000 2.537 81 G HA2 0.549 4.509 3.960 -0.000 0.000 0.297 81 G HA3 0.549 4.509 3.960 -0.000 0.000 0.297 81 G C -1.059 174.079 174.900 0.397 0.000 1.310 81 G CA -0.500 44.734 45.100 0.223 0.000 1.027 81 G HN 0.615 nan 8.290 nan 0.000 0.505 82 T N -0.820 113.980 114.554 0.409 0.000 2.933 82 T HA 0.558 4.908 4.350 -0.000 0.000 0.305 82 T C -0.562 174.140 174.700 0.003 0.000 1.092 82 T CA -0.313 61.898 62.100 0.185 0.000 1.008 82 T CB 1.663 70.563 68.868 0.053 0.000 1.102 82 T HN 1.107 nan 8.240 nan 0.000 0.469 83 V N -0.375 119.413 119.914 -0.210 0.000 2.962 83 V HA 1.008 5.128 4.120 -0.000 0.000 0.313 83 V C -0.711 175.141 176.094 -0.404 0.000 1.099 83 V CA -0.805 61.200 62.300 -0.492 0.000 0.971 83 V CB 2.161 33.414 31.823 -0.950 0.000 1.028 83 V HN 0.877 nan 8.190 nan 0.000 0.430 84 S N 0.665 116.137 115.700 -0.380 0.000 2.570 84 S HA 1.045 5.515 4.470 -0.000 0.000 0.286 84 S C 0.104 174.563 174.600 -0.235 0.000 1.099 84 S CA -0.061 57.988 58.200 -0.252 0.000 0.913 84 S CB 1.708 64.816 63.200 -0.154 0.000 1.085 84 S HN 1.842 nan 8.310 nan 0.000 0.480 85 G N 0.579 109.290 108.800 -0.148 0.000 2.364 85 G HA2 0.580 4.540 3.960 -0.000 0.000 0.286 85 G HA3 0.580 4.540 3.960 -0.000 0.000 0.286 85 G C -2.044 172.869 174.900 0.022 0.000 1.241 85 G CA -0.650 44.402 45.100 -0.081 0.000 0.887 85 G HN 0.850 nan 8.290 nan 0.000 0.484 86 F N -1.094 118.792 119.950 -0.106 0.000 2.620 86 F HA 0.860 5.387 4.527 -0.000 0.000 0.320 86 F C -0.593 175.100 175.800 -0.178 0.000 1.069 86 F CA -1.745 56.185 58.000 -0.116 0.000 0.953 86 F CB 1.156 40.108 39.000 -0.080 0.000 1.322 86 F HN 0.469 nan 8.300 nan 0.000 0.479 87 L N 2.048 123.227 121.223 -0.072 0.000 2.439 87 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 87 L C -0.198 176.506 176.870 -0.277 0.000 1.179 87 L CA 0.631 55.335 54.840 -0.226 0.000 0.828 87 L CB 1.105 43.081 42.059 -0.139 0.000 1.106 87 L HN 0.939 nan 8.230 nan 0.000 0.467 88 S N 2.400 117.799 115.700 -0.501 0.000 2.550 88 S HA 0.474 4.944 4.470 -0.000 0.000 0.270 88 S C -1.061 173.285 174.600 -0.424 0.000 1.145 88 S CA -0.575 57.334 58.200 -0.485 0.000 0.852 88 S CB 2.710 65.542 63.200 -0.613 0.000 1.119 88 S HN 0.614 nan 8.310 nan 0.000 0.465 89 Q N 0.949 120.599 119.800 -0.250 0.000 2.387 89 Q HA 0.689 5.029 4.340 -0.000 0.000 0.273 89 Q C -1.922 174.143 176.000 0.108 0.000 1.089 89 Q CA -0.501 55.274 55.803 -0.047 0.000 0.824 89 Q CB 1.811 30.494 28.738 -0.091 0.000 1.367 89 Q HN 0.714 nan 8.270 nan 0.000 0.443 90 D N 0.675 121.181 120.400 0.177 0.000 2.940 90 D HA 0.129 4.769 4.640 -0.000 0.000 0.304 90 D C -1.705 174.655 176.300 0.101 0.000 1.255 90 D CA -0.524 53.591 54.000 0.191 0.000 0.734 90 D CB 0.767 41.767 40.800 0.333 0.000 1.261 90 D HN 0.544 nan 8.370 nan 0.000 0.436 91 I N 0.590 121.212 120.570 0.086 0.000 2.342 91 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 91 I C -0.741 175.378 176.117 0.003 0.000 1.010 91 I CA -0.070 61.256 61.300 0.043 0.000 1.308 91 I CB 0.525 38.557 38.000 0.053 0.000 1.400 91 I HN 0.286 nan 8.210 nan 0.000 0.488 92 I N 6.541 127.097 120.570 -0.024 0.000 2.377 92 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 92 I C -0.137 175.975 176.117 -0.009 0.000 0.987 92 I CA -0.519 60.748 61.300 -0.054 0.000 1.185 92 I CB 1.739 39.682 38.000 -0.095 0.000 1.341 92 I HN 0.611 nan 8.210 nan 0.000 0.455 93 T N 6.001 120.558 114.554 0.005 0.000 2.744 93 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 93 T C -0.205 174.518 174.700 0.039 0.000 0.957 93 T CA -0.397 61.718 62.100 0.025 0.000 1.002 93 T CB 1.110 69.997 68.868 0.032 0.000 0.919 93 T HN 0.234 nan 8.240 nan 0.000 0.468 94 V N 2.614 122.555 119.914 0.044 0.000 2.357 94 V HA 0.546 4.666 4.120 -0.000 0.000 0.281 94 V C 0.923 177.039 176.094 0.038 0.000 1.015 94 V CA -1.131 61.209 62.300 0.067 0.000 0.827 94 V CB 1.017 32.891 31.823 0.086 0.000 1.018 94 V HN 1.154 nan 8.190 nan 0.000 0.432 95 G N 3.453 112.275 108.800 0.036 0.000 2.142 95 G HA2 0.127 4.087 3.960 -0.000 0.000 0.255 95 G HA3 0.127 4.087 3.960 -0.000 0.000 0.255 95 G C 1.268 176.177 174.900 0.015 0.000 0.803 95 G CA 0.965 46.076 45.100 0.017 0.000 1.195 95 G HN 2.313 nan 8.290 nan 0.000 0.366 96 G N -0.396 108.416 108.800 0.020 0.000 2.195 96 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 96 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 96 G C 0.374 175.284 174.900 0.018 0.000 0.984 96 G CA 0.410 45.521 45.100 0.018 0.000 0.633 96 G HN 1.268 nan 8.290 nan 0.000 0.525 97 I N 1.431 122.012 120.570 0.019 0.000 2.608 97 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 97 I C 0.111 176.238 176.117 0.017 0.000 1.049 97 I CA -0.414 60.896 61.300 0.016 0.000 1.063 97 I CB 2.463 40.472 38.000 0.015 0.000 1.248 97 I HN 0.221 nan 8.210 nan 0.000 0.424 98 T N 2.788 117.350 114.554 0.013 0.000 2.841 98 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 98 T C -0.939 173.766 174.700 0.009 0.000 0.991 98 T CA -0.812 61.296 62.100 0.014 0.000 0.966 98 T CB 1.780 70.659 68.868 0.019 0.000 0.962 98 T HN 0.364 nan 8.240 nan 0.000 0.438 99 V N 2.743 122.661 119.914 0.007 0.000 2.808 99 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 99 V C -0.322 175.777 176.094 0.008 0.000 1.099 99 V CA -0.487 61.814 62.300 0.002 0.000 0.920 99 V CB 2.374 34.193 31.823 -0.007 0.000 1.014 99 V HN 1.138 nan 8.190 nan 0.000 0.425 100 T N 6.004 120.565 114.554 0.012 0.000 2.799 100 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 100 T C -0.385 174.329 174.700 0.023 0.000 0.947 100 T CA 0.416 62.530 62.100 0.023 0.000 1.141 100 T CB 0.624 69.504 68.868 0.021 0.000 0.891 100 T HN 0.813 nan 8.240 nan 0.000 0.533 101 Q N 3.072 122.896 119.800 0.039 0.000 2.359 101 Q HA 0.500 4.840 4.340 -0.000 0.000 0.274 101 Q C -1.241 174.822 176.000 0.104 0.000 1.074 101 Q CA -0.630 55.204 55.803 0.051 0.000 0.810 101 Q CB 1.549 30.308 28.738 0.035 0.000 1.342 101 Q HN 0.607 nan 8.270 nan 0.000 0.427 102 M N 5.053 124.694 119.600 0.068 0.000 2.077 102 M HA 0.360 4.840 4.480 -0.000 0.000 0.348 102 M C -0.890 175.453 176.300 0.071 0.000 1.252 102 M CA -0.476 54.844 55.300 0.034 0.000 1.096 102 M CB -0.041 32.541 32.600 -0.030 0.000 1.568 102 M HN 0.620 nan 8.290 nan 0.000 0.456 103 F N 1.011 120.892 119.950 -0.115 0.000 2.585 103 F HA 0.985 5.512 4.527 -0.000 0.000 0.350 103 F C 0.160 175.879 175.800 -0.135 0.000 1.074 103 F CA -1.456 56.470 58.000 -0.124 0.000 1.032 103 F CB 0.441 39.320 39.000 -0.201 0.000 1.330 103 F HN 0.403 nan 8.300 nan 0.000 0.495 104 G N 0.031 108.752 108.800 -0.133 0.000 2.415 104 G HA2 0.466 4.426 3.960 -0.000 0.000 0.327 104 G HA3 0.466 4.426 3.960 -0.000 0.000 0.327 104 G C -1.615 173.097 174.900 -0.314 0.000 1.182 104 G CA -0.720 44.192 45.100 -0.314 0.000 0.924 104 G HN 0.694 nan 8.290 nan 0.000 0.470 105 E N 1.421 121.213 120.200 -0.679 0.000 2.014 105 E HA 0.271 4.621 4.350 -0.000 0.000 0.275 105 E C -0.288 176.049 176.600 -0.438 0.000 0.997 105 E CA -0.371 55.689 56.400 -0.567 0.000 0.804 105 E CB 1.743 30.826 29.700 -1.028 0.000 1.090 105 E HN 0.192 nan 8.360 nan 0.000 0.401 106 V N 3.431 123.239 119.914 -0.178 0.000 2.555 106 V HA 0.006 4.126 4.120 -0.000 0.000 0.286 106 V C 1.353 177.374 176.094 -0.123 0.000 1.044 106 V CA 0.539 62.696 62.300 -0.239 0.000 1.026 106 V CB 1.161 32.730 31.823 -0.423 0.000 0.981 106 V HN 0.834 nan 8.190 nan 0.000 0.480 107 T N 0.526 115.016 114.554 -0.106 0.000 2.971 107 T HA 0.278 4.628 4.350 -0.000 0.000 0.252 107 T C 0.369 174.995 174.700 -0.123 0.000 1.022 107 T CA -0.135 61.968 62.100 0.005 0.000 0.980 107 T CB 0.223 69.173 68.868 0.137 0.000 1.044 107 T HN 0.606 nan 8.240 nan 0.000 0.501 108 E N 1.113 121.107 120.200 -0.343 0.000 2.145 108 E HA 0.519 4.869 4.350 -0.000 0.000 0.262 108 E C -1.508 174.588 176.600 -0.840 0.000 0.883 108 E CA -0.249 55.737 56.400 -0.690 0.000 0.748 108 E CB 1.837 31.323 29.700 -0.357 0.000 1.140 108 E HN 0.267 nan 8.360 nan 0.000 0.417 109 M N 4.616 123.523 119.600 -1.155 0.000 1.980 109 M HA 0.316 4.796 4.480 -0.000 0.000 0.282 109 M C -2.758 173.275 176.300 -0.445 0.000 0.878 109 M CA -2.003 52.825 55.300 -0.787 0.000 0.900 109 M CB 1.547 33.824 32.600 -0.538 0.000 1.577 109 M HN 0.101 nan 8.290 nan 0.000 0.396 110 P HA 0.074 nan 4.420 nan 0.000 0.265 110 P C 0.069 177.498 177.300 0.214 0.000 1.193 110 P CA 0.211 63.379 63.100 0.112 0.000 0.765 110 P CB 0.852 32.656 31.700 0.172 0.000 0.823 111 A N 4.346 127.250 122.820 0.141 0.000 1.948 111 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 111 A C 0.981 178.600 177.584 0.058 0.000 1.177 111 A CA 1.298 53.377 52.037 0.071 0.000 0.636 111 A CB -0.829 18.187 19.000 0.027 0.000 0.815 111 A HN 0.526 nan 8.150 nan 0.000 0.449 112 L N 0.558 121.826 121.223 0.076 0.000 2.265 112 L HA 0.299 4.639 4.340 -0.000 0.000 0.289 112 L C -1.799 175.093 176.870 0.037 0.000 1.033 112 L CA -1.501 53.353 54.840 0.023 0.000 0.814 112 L CB 2.192 44.267 42.059 0.027 0.000 1.203 112 L HN 0.146 nan 8.230 nan 0.000 0.423 113 P HA 0.115 nan 4.420 nan 0.000 0.290 113 P C 0.852 177.954 177.300 -0.331 0.000 1.447 113 P CA -0.082 62.869 63.100 -0.247 0.000 1.127 113 P CB 0.282 31.820 31.700 -0.270 0.000 1.555 114 F N -0.477 119.454 119.950 -0.032 0.000 2.583 114 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 114 F C 2.221 177.956 175.800 -0.108 0.000 1.131 114 F CA 0.841 58.807 58.000 -0.056 0.000 1.467 114 F CB -0.648 38.346 39.000 -0.010 0.000 1.097 114 F HN -0.094 nan 8.300 nan 0.000 0.586 115 M N -0.622 118.956 119.600 -0.038 0.000 2.595 115 M HA 0.065 4.545 4.480 -0.000 0.000 0.248 115 M C 1.679 177.903 176.300 -0.125 0.000 1.119 115 M CA 0.977 56.191 55.300 -0.143 0.000 1.079 115 M CB -0.426 32.072 32.600 -0.171 0.000 1.472 115 M HN 0.268 nan 8.290 nan 0.000 0.501 116 L N -0.737 120.417 121.223 -0.116 0.000 2.408 116 L HA 0.217 4.557 4.340 -0.000 0.000 0.215 116 L C 1.148 177.921 176.870 -0.161 0.000 1.081 116 L CA -0.267 54.510 54.840 -0.105 0.000 0.840 116 L CB -0.398 41.612 42.059 -0.081 0.000 1.002 116 L HN 0.052 nan 8.230 nan 0.000 0.468 117 A N 0.938 123.602 122.820 -0.261 0.000 2.505 117 A HA 0.001 4.321 4.320 -0.000 0.000 0.271 117 A C 1.060 178.278 177.584 -0.611 0.000 1.112 117 A CA 0.014 51.674 52.037 -0.628 0.000 0.781 117 A CB -0.008 18.376 19.000 -1.028 0.000 1.059 117 A HN 0.187 nan 8.150 nan 0.000 0.508 118 E N 1.751 121.606 120.200 -0.574 0.000 2.482 118 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 118 E C 0.061 176.155 176.600 -0.844 0.000 1.047 118 E CA 0.385 56.408 56.400 -0.629 0.000 0.869 118 E CB -0.205 29.065 29.700 -0.716 0.000 0.836 118 E HN 0.776 nan 8.360 nan 0.000 0.520 119 F N -1.114 118.311 119.950 -0.875 0.000 2.461 119 F HA 0.466 4.993 4.527 0.000 0.000 0.332 119 F C 1.011 176.421 175.800 -0.651 0.000 1.073 119 F CA -1.130 56.362 58.000 -0.847 0.000 1.017 119 F CB 0.590 39.161 39.000 -0.714 0.000 1.301 119 F HN -0.390 nan 8.300 nan 0.000 0.492 120 D N -0.092 120.115 120.400 -0.322 0.000 2.414 120 D HA 0.237 4.877 4.640 -0.000 0.000 0.237 120 D C 0.884 177.018 176.300 -0.277 0.000 0.975 120 D CA 1.082 54.897 54.000 -0.308 0.000 0.917 120 D CB 0.139 40.935 40.800 -0.006 0.000 1.061 120 D HN 0.725 nan 8.370 nan 0.000 0.480 121 G N -0.281 108.300 108.800 -0.366 0.000 3.222 121 G HA2 0.562 4.522 3.960 -0.000 0.000 0.263 121 G HA3 0.562 4.522 3.960 -0.000 0.000 0.263 121 G C -1.345 173.025 174.900 -0.883 0.000 1.312 121 G CA -0.283 44.213 45.100 -1.007 0.000 0.934 121 G HN -0.012 nan 8.290 nan 0.000 0.577 122 V N -0.523 118.639 119.914 -1.254 0.000 2.760 122 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 122 V C -0.800 174.959 176.094 -0.559 0.000 1.077 122 V CA -0.617 61.222 62.300 -0.768 0.000 0.910 122 V CB 2.019 33.539 31.823 -0.504 0.000 1.008 122 V HN 0.508 nan 8.190 nan 0.000 0.424 123 V N 3.171 122.805 119.914 -0.466 0.000 2.304 123 V HA 0.527 4.647 4.120 -0.000 0.000 0.278 123 V C 0.846 176.849 176.094 -0.151 0.000 1.018 123 V CA -0.426 61.675 62.300 -0.331 0.000 0.814 123 V CB 1.472 32.992 31.823 -0.506 0.000 1.021 123 V HN 1.020 nan 8.190 nan 0.000 0.440 124 G N 5.148 113.926 108.800 -0.036 0.000 2.299 124 G HA2 0.285 4.245 3.960 -0.000 0.000 0.256 124 G HA3 0.285 4.245 3.960 -0.000 0.000 0.256 124 G C 0.552 175.451 174.900 -0.001 0.000 1.259 124 G CA -0.263 44.858 45.100 0.035 0.000 0.943 124 G HN 0.524 nan 8.290 nan 0.000 0.479 125 M N 2.708 122.294 119.600 -0.023 0.000 2.356 125 M HA 0.193 4.673 4.480 -0.000 0.000 0.262 125 M C 1.367 177.717 176.300 0.083 0.000 1.097 125 M CA -0.698 54.516 55.300 -0.144 0.000 0.991 125 M CB 0.264 32.656 32.600 -0.346 0.000 1.450 125 M HN 0.522 nan 8.290 nan 0.000 0.495 126 G N -0.186 108.711 108.800 0.163 0.000 2.563 126 G HA2 0.446 4.406 3.960 -0.000 0.000 0.283 126 G HA3 0.446 4.406 3.960 -0.000 0.000 0.283 126 G C -0.660 174.283 174.900 0.072 0.000 1.309 126 G CA -0.506 44.751 45.100 0.261 0.000 1.022 126 G HN 0.121 nan 8.290 nan 0.000 0.501 127 F N -0.914 119.043 119.950 0.012 0.000 2.380 127 F HA 0.278 4.805 4.527 -0.000 0.000 0.325 127 F C 1.722 177.527 175.800 0.008 0.000 1.136 127 F CA -0.500 57.486 58.000 -0.023 0.000 1.171 127 F CB 1.189 40.104 39.000 -0.142 0.000 1.230 127 F HN 0.292 nan 8.300 nan 0.000 0.554 128 I N 0.824 121.511 120.570 0.195 0.000 2.423 128 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 128 I C 1.659 177.833 176.117 0.094 0.000 1.151 128 I CA 1.435 62.804 61.300 0.115 0.000 1.421 128 I CB -0.056 37.998 38.000 0.089 0.000 1.079 128 I HN 0.686 nan 8.210 nan 0.000 0.431 129 E N 0.325 120.587 120.200 0.104 0.000 2.204 129 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 129 E C 1.942 178.566 176.600 0.040 0.000 0.990 129 E CA 0.993 57.419 56.400 0.043 0.000 0.821 129 E CB -0.016 29.680 29.700 -0.008 0.000 0.750 129 E HN 0.548 nan 8.360 nan 0.000 0.477 130 Q N -0.457 119.387 119.800 0.073 0.000 2.396 130 Q HA 0.243 4.583 4.340 -0.000 0.000 0.209 130 Q C 0.347 176.379 176.000 0.054 0.000 0.906 130 Q CA 0.353 56.192 55.803 0.061 0.000 0.927 130 Q CB 0.376 29.169 28.738 0.093 0.000 1.069 130 Q HN 0.174 nan 8.270 nan 0.000 0.523 131 A N 1.918 124.777 122.820 0.064 0.000 2.545 131 A HA 0.114 4.434 4.320 -0.000 0.000 0.253 131 A C 0.228 177.826 177.584 0.023 0.000 1.074 131 A CA 0.026 52.093 52.037 0.051 0.000 0.760 131 A CB -0.372 18.660 19.000 0.054 0.000 1.005 131 A HN 0.257 nan 8.150 nan 0.000 0.506 132 I N 2.213 122.788 120.570 0.010 0.000 2.533 132 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 132 I C 1.462 177.571 176.117 -0.013 0.000 1.109 132 I CA 1.304 62.596 61.300 -0.013 0.000 1.412 132 I CB 0.648 38.624 38.000 -0.038 0.000 1.396 132 I HN 1.027 nan 8.210 nan 0.000 0.543 133 G N 5.661 114.452 108.800 -0.015 0.000 2.147 133 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.244 133 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.244 133 G C 0.659 175.554 174.900 -0.008 0.000 1.005 133 G CA 0.245 45.336 45.100 -0.016 0.000 0.713 133 G HN 0.970 nan 8.290 nan 0.000 0.515 134 R N -3.155 117.345 120.500 0.000 0.000 3.591 134 R HA -0.152 4.188 4.340 -0.000 0.000 0.268 134 R C 0.072 176.378 176.300 0.010 0.000 1.102 134 R CA 1.271 57.375 56.100 0.008 0.000 0.732 134 R CB -2.768 27.535 30.300 0.004 0.000 1.117 134 R HN 1.171 nan 8.270 nan 0.000 0.472 135 V N 1.176 121.096 119.914 0.010 0.000 2.470 135 V HA 0.135 4.255 4.120 -0.000 0.000 0.276 135 V C 0.893 177.000 176.094 0.023 0.000 1.040 135 V CA 0.295 62.600 62.300 0.009 0.000 1.008 135 V CB 1.329 33.154 31.823 0.004 0.000 0.990 135 V HN 0.467 nan 8.190 nan 0.000 0.477 136 T N 9.111 123.677 114.554 0.020 0.000 2.778 136 T HA 0.075 4.425 4.350 -0.000 0.000 0.282 136 T C -2.087 172.633 174.700 0.033 0.000 0.983 136 T CA -0.206 61.910 62.100 0.027 0.000 1.193 136 T CB 0.253 69.132 68.868 0.017 0.000 0.938 136 T HN 0.518 nan 8.240 nan 0.000 0.523 137 P HA 0.158 nan 4.420 nan 0.000 0.270 137 P C 1.207 178.535 177.300 0.047 0.000 1.223 137 P CA -0.425 62.706 63.100 0.052 0.000 0.785 137 P CB 0.577 32.313 31.700 0.061 0.000 0.923 138 I N 0.974 121.573 120.570 0.048 0.000 2.226 138 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 138 I C 1.835 177.988 176.117 0.060 0.000 1.100 138 I CA 1.342 62.668 61.300 0.043 0.000 1.374 138 I CB -0.184 37.839 38.000 0.038 0.000 1.057 138 I HN 0.248 nan 8.210 nan 0.000 0.413 139 F N 1.564 121.468 119.950 -0.077 0.000 2.216 139 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 139 F C 2.169 177.956 175.800 -0.021 0.000 1.085 139 F CA 1.694 59.647 58.000 -0.079 0.000 1.326 139 F CB -0.165 38.740 39.000 -0.158 0.000 1.027 139 F HN 0.176 nan 8.300 nan 0.000 0.497 140 D N 0.030 120.443 120.400 0.021 0.000 2.117 140 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 140 D C 1.680 177.926 176.300 -0.090 0.000 0.982 140 D CA 1.453 55.430 54.000 -0.038 0.000 0.828 140 D CB -0.404 40.411 40.800 0.025 0.000 0.967 140 D HN 0.463 nan 8.370 nan 0.000 0.464 141 N N 0.334 118.997 118.700 -0.062 0.000 2.106 141 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 141 N C 2.094 177.544 175.510 -0.100 0.000 1.029 141 N CA 0.484 53.499 53.050 -0.059 0.000 0.848 141 N CB 0.088 38.559 38.487 -0.026 0.000 1.007 141 N HN 0.091 nan 8.380 nan 0.000 0.423 142 I N 0.906 121.391 120.570 -0.141 0.000 2.208 142 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 142 I C 1.724 177.695 176.117 -0.245 0.000 1.097 142 I CA 0.675 61.872 61.300 -0.171 0.000 1.363 142 I CB -0.208 37.683 38.000 -0.181 0.000 1.051 142 I HN 0.197 nan 8.210 nan 0.000 0.413 143 I N 0.451 120.790 120.570 -0.385 0.000 2.208 143 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 143 I C 2.661 178.680 176.117 -0.164 0.000 1.097 143 I CA 1.500 62.596 61.300 -0.340 0.000 1.363 143 I CB -1.240 36.540 38.000 -0.366 0.000 1.051 143 I HN 0.165 nan 8.210 nan 0.000 0.413 144 S N 0.758 116.384 115.700 -0.124 0.000 2.400 144 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 144 S C 1.720 176.286 174.600 -0.055 0.000 1.025 144 S CA 1.300 59.459 58.200 -0.069 0.000 0.993 144 S CB -0.348 62.822 63.200 -0.050 0.000 0.808 144 S HN 0.664 nan 8.310 nan 0.000 0.478 145 Q N 0.856 120.618 119.800 -0.063 0.000 2.482 145 Q HA 0.214 4.554 4.340 -0.000 0.000 0.209 145 Q C 1.016 176.993 176.000 -0.038 0.000 0.961 145 Q CA 0.476 56.254 55.803 -0.042 0.000 0.945 145 Q CB -0.609 28.107 28.738 -0.037 0.000 1.012 145 Q HN 0.365 nan 8.270 nan 0.000 0.515 146 G N 1.545 110.315 108.800 -0.050 0.000 2.393 146 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.299 146 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.299 146 G C 0.554 175.440 174.900 -0.024 0.000 0.990 146 G CA 0.559 45.638 45.100 -0.036 0.000 1.118 146 G HN 0.623 nan 8.290 nan 0.000 0.513 147 V N -2.921 116.976 119.914 -0.029 0.000 3.455 147 V HA 0.458 4.578 4.120 -0.000 0.000 0.250 147 V C 1.488 177.581 176.094 -0.002 0.000 1.230 147 V CA 0.155 62.448 62.300 -0.012 0.000 1.105 147 V CB -0.101 31.716 31.823 -0.011 0.000 0.850 147 V HN 0.349 nan 8.190 nan 0.000 0.461 148 L N 1.978 123.194 121.223 -0.011 0.000 2.455 148 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 148 L C 1.759 178.649 176.870 0.034 0.000 1.174 148 L CA 0.276 55.128 54.840 0.020 0.000 0.869 148 L CB 0.571 42.641 42.059 0.017 0.000 1.130 148 L HN 0.237 nan 8.230 nan 0.000 0.474 149 K N 2.073 122.504 120.400 0.051 0.000 2.147 149 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 149 K C 0.055 176.690 176.600 0.058 0.000 1.049 149 K CA 1.234 57.551 56.287 0.050 0.000 0.936 149 K CB 0.348 32.881 32.500 0.054 0.000 0.722 149 K HN 0.630 nan 8.250 nan 0.000 0.446 150 E N -0.177 120.073 120.200 0.084 0.000 2.356 150 E HA 0.027 4.377 4.350 -0.000 0.000 0.275 150 E C -1.631 175.061 176.600 0.152 0.000 0.904 150 E CA -0.578 55.879 56.400 0.095 0.000 0.757 150 E CB 1.716 31.470 29.700 0.090 0.000 1.232 150 E HN -0.021 nan 8.360 nan 0.000 0.442 151 D N 2.568 123.059 120.400 0.151 0.000 2.801 151 D HA 0.144 4.784 4.640 -0.000 0.000 0.232 151 D C -0.942 175.584 176.300 0.377 0.000 1.128 151 D CA 0.028 54.176 54.000 0.245 0.000 1.003 151 D CB -0.287 40.613 40.800 0.166 0.000 1.110 151 D HN 0.264 nan 8.370 nan 0.000 0.477 152 V N -1.077 119.090 119.914 0.421 0.000 3.216 152 V HA 0.842 4.962 4.120 -0.000 0.000 0.302 152 V C -1.343 174.875 176.094 0.207 0.000 1.286 152 V CA -1.213 61.209 62.300 0.204 0.000 1.048 152 V CB 1.863 33.693 31.823 0.012 0.000 1.081 152 V HN 0.051 nan 8.190 nan 0.000 0.442 153 F N -0.327 119.536 119.950 -0.146 0.000 2.591 153 F HA 0.949 5.476 4.527 -0.000 0.000 0.309 153 F C -0.505 175.258 175.800 -0.061 0.000 1.098 153 F CA -0.730 57.161 58.000 -0.181 0.000 0.937 153 F CB 1.520 40.245 39.000 -0.458 0.000 1.250 153 F HN 0.564 nan 8.300 nan 0.000 0.447 154 S N 1.718 117.452 115.700 0.057 0.000 2.566 154 S HA 0.780 5.250 4.470 -0.000 0.000 0.298 154 S C -1.603 172.907 174.600 -0.150 0.000 1.083 154 S CA -0.556 57.636 58.200 -0.013 0.000 0.978 154 S CB 1.532 64.787 63.200 0.092 0.000 1.073 154 S HN 0.487 nan 8.310 nan 0.000 0.491 155 F N 1.902 121.610 119.950 -0.403 0.000 2.507 155 F HA 0.490 5.017 4.527 -0.000 0.000 0.325 155 F C -0.713 174.691 175.800 -0.660 0.000 1.116 155 F CA -0.771 56.965 58.000 -0.440 0.000 0.930 155 F CB 1.414 40.154 39.000 -0.433 0.000 1.146 155 F HN 0.574 nan 8.300 nan 0.000 0.447 156 Y N 4.464 124.545 120.300 -0.364 0.000 2.326 156 Y HA 0.477 5.027 4.550 0.000 0.000 0.329 156 Y C -1.933 173.994 175.900 0.046 0.000 0.973 156 Y CA -1.588 56.388 58.100 -0.207 0.000 1.162 156 Y CB 0.772 39.203 38.460 -0.049 0.000 1.147 156 Y HN 0.573 nan 8.280 nan 0.000 0.456 157 Y N 5.849 125.734 120.300 -0.691 0.000 2.328 157 Y HA 0.261 4.811 4.550 0.000 0.000 0.336 157 Y C 0.095 175.558 175.900 -0.729 0.000 0.960 157 Y CA -1.212 56.457 58.100 -0.718 0.000 1.134 157 Y CB 1.554 39.487 38.460 -0.879 0.000 1.166 157 Y HN 0.640 nan 8.280 nan 0.000 0.464 158 N N 2.580 121.033 118.700 -0.411 0.000 2.413 158 N HA 0.302 5.042 4.740 -0.000 0.000 0.266 158 N C -0.808 174.734 175.510 0.054 0.000 1.238 158 N CA -0.447 52.469 53.050 -0.222 0.000 0.972 158 N CB 0.802 39.231 38.487 -0.095 0.000 1.210 158 N HN 0.585 nan 8.380 nan 0.000 0.547 159 R N 0.417 120.960 120.500 0.071 0.000 2.349 159 R HA 0.204 4.544 4.340 -0.000 0.000 0.299 159 R C -0.619 175.720 176.300 0.065 0.000 1.027 159 R CA -0.680 55.477 56.100 0.095 0.000 0.958 159 R CB 0.569 30.920 30.300 0.086 0.000 1.047 159 R HN 0.543 nan 8.270 nan 0.000 0.468 160 D N 0.506 120.935 120.400 0.048 0.000 2.399 160 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 160 D C -0.837 175.471 176.300 0.014 0.000 1.133 160 D CA 0.655 54.651 54.000 -0.007 0.000 0.890 160 D CB 0.805 41.570 40.800 -0.058 0.000 1.201 160 D HN 0.311 nan 8.370 nan 0.000 0.432 161 S N 1.308 117.009 115.700 0.002 0.000 2.737 161 S HA 0.586 5.056 4.470 -0.000 0.000 0.269 161 S C -0.023 174.579 174.600 0.003 0.000 1.150 161 S CA -0.716 57.493 58.200 0.014 0.000 1.077 161 S CB 1.311 64.529 63.200 0.030 0.000 1.075 161 S HN 0.584 nan 8.310 nan 0.000 0.476 166 G N 2.226 111.030 108.800 0.007 0.000 2.421 166 G HA2 0.464 4.424 3.960 -0.000 0.000 0.217 166 G HA3 0.464 4.424 3.960 -0.000 0.000 0.217 166 G C 0.602 175.508 174.900 0.010 0.000 1.143 166 G CA 0.868 45.942 45.100 -0.044 0.000 0.784 166 G HN 1.369 nan 8.290 nan 0.000 0.541 167 G N -1.901 106.920 108.800 0.036 0.000 2.317 167 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 167 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 167 G C -1.980 172.996 174.900 0.127 0.000 1.287 167 G CA -0.057 45.058 45.100 0.025 0.000 0.850 167 G HN 0.532 nan 8.290 nan 0.000 0.515 168 Q N -0.727 119.161 119.800 0.147 0.000 2.403 168 Q HA 0.555 4.895 4.340 -0.000 0.000 0.267 168 Q C -2.088 173.844 176.000 -0.113 0.000 0.991 168 Q CA -0.819 55.015 55.803 0.052 0.000 0.906 168 Q CB 2.445 31.255 28.738 0.120 0.000 1.422 168 Q HN 0.922 nan 8.270 nan 0.000 0.400 169 I N 3.754 124.136 120.570 -0.313 0.000 2.404 169 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 169 I C -1.468 174.440 176.117 -0.348 0.000 0.992 169 I CA -0.894 60.048 61.300 -0.596 0.000 1.149 169 I CB 1.612 38.931 38.000 -1.135 0.000 1.315 169 I HN 0.495 nan 8.210 nan 0.000 0.446 170 V N 8.029 127.821 119.914 -0.204 0.000 2.409 170 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 170 V C -0.051 176.047 176.094 0.006 0.000 1.020 170 V CA -0.624 61.649 62.300 -0.045 0.000 0.848 170 V CB 1.551 33.427 31.823 0.089 0.000 0.990 170 V HN 0.557 nan 8.190 nan 0.000 0.430 171 L N 4.501 125.745 121.223 0.035 0.000 2.275 171 L HA 0.674 5.014 4.340 -0.000 0.000 0.288 171 L C 1.255 178.256 176.870 0.218 0.000 1.046 171 L CA 0.271 55.220 54.840 0.183 0.000 0.805 171 L CB 1.093 43.262 42.059 0.183 0.000 1.193 171 L HN 0.953 nan 8.230 nan 0.000 0.426 172 G N 2.188 111.171 108.800 0.305 0.000 2.176 172 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.232 172 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.232 172 G C 0.247 175.243 174.900 0.159 0.000 0.986 172 G CA -0.145 45.090 45.100 0.225 0.000 0.643 172 G HN 1.171 nan 8.290 nan 0.000 0.522 173 G N -1.688 107.202 108.800 0.150 0.000 2.435 173 G HA2 0.725 4.685 3.960 -0.000 0.000 0.296 173 G HA3 0.725 4.685 3.960 -0.000 0.000 0.296 173 G C -0.969 174.031 174.900 0.167 0.000 1.240 173 G CA 0.758 45.939 45.100 0.136 0.000 0.872 173 G HN 1.121 nan 8.290 nan 0.000 0.480 174 S N -0.756 115.082 115.700 0.231 0.000 2.632 174 S HA 0.653 5.123 4.470 -0.000 0.000 0.289 174 S C -1.898 172.913 174.600 0.352 0.000 1.115 174 S CA -0.500 57.930 58.200 0.384 0.000 0.889 174 S CB 2.132 65.618 63.200 0.477 0.000 1.116 174 S HN 0.644 nan 8.310 nan 0.000 0.486 175 D N 1.053 121.694 120.400 0.401 0.000 2.453 175 D HA 0.443 5.083 4.640 -0.000 0.000 0.238 175 D C -2.010 174.245 176.300 -0.075 0.000 1.088 175 D CA -2.251 51.858 54.000 0.182 0.000 0.854 175 D CB 1.576 42.524 40.800 0.246 0.000 1.076 175 D HN -0.010 nan 8.370 nan 0.000 0.533 176 P HA -0.162 nan 4.420 nan 0.000 0.217 176 P C 1.252 178.101 177.300 -0.751 0.000 1.148 176 P CA 0.950 63.559 63.100 -0.820 0.000 0.828 176 P CB 0.371 31.805 31.700 -0.443 0.000 0.783 177 Q N -1.377 118.117 119.800 -0.509 0.000 2.226 177 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 177 Q C 1.140 176.714 176.000 -0.711 0.000 0.975 177 Q CA 1.553 57.016 55.803 -0.568 0.000 0.866 177 Q CB -0.941 27.446 28.738 -0.585 0.000 0.915 177 Q HN 0.601 nan 8.270 nan 0.000 0.440 178 H N -1.419 117.412 119.070 -0.397 0.000 2.542 178 H HA 0.160 4.716 4.556 -0.000 0.000 0.283 178 H C -0.633 174.564 175.328 -0.218 0.000 1.059 178 H CA -0.358 55.445 56.048 -0.409 0.000 1.162 178 H CB 0.184 29.569 29.762 -0.628 0.000 1.539 178 H HN 0.176 nan 8.280 nan 0.000 0.543 179 Y N -2.352 117.744 120.300 -0.340 0.000 2.625 179 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 179 Y C -1.331 174.409 175.900 -0.266 0.000 1.123 179 Y CA -1.533 56.385 58.100 -0.304 0.000 1.046 179 Y CB 1.378 39.512 38.460 -0.544 0.000 1.299 179 Y HN -0.158 nan 8.280 nan 0.000 0.464 180 E N 1.119 121.311 120.200 -0.013 0.000 2.227 180 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 180 E C 0.051 176.648 176.600 -0.005 0.000 0.907 180 E CA -0.435 55.918 56.400 -0.077 0.000 0.786 180 E CB 1.992 31.661 29.700 -0.052 0.000 1.191 180 E HN 1.178 nan 8.360 nan 0.000 0.411 181 G N 2.762 111.534 108.800 -0.046 0.000 2.562 181 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.250 181 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.250 181 G C -0.587 174.318 174.900 0.007 0.000 1.269 181 G CA -0.198 44.893 45.100 -0.016 0.000 0.919 181 G HN 0.596 nan 8.290 nan 0.000 0.574 182 N N -0.967 117.731 118.700 -0.003 0.000 2.328 182 N HA 0.683 5.423 4.740 -0.000 0.000 0.299 182 N C -0.438 175.021 175.510 -0.084 0.000 1.179 182 N CA -0.708 52.337 53.050 -0.008 0.000 0.793 182 N CB 1.176 39.717 38.487 0.089 0.000 1.366 182 N HN 0.435 nan 8.380 nan 0.000 0.493 183 F N 0.451 120.381 119.950 -0.034 0.000 2.450 183 F HA 0.136 4.663 4.527 -0.000 0.000 0.339 183 F C 0.981 176.696 175.800 -0.142 0.000 1.146 183 F CA 0.293 58.150 58.000 -0.238 0.000 1.267 183 F CB 0.574 39.210 39.000 -0.607 0.000 1.178 183 F HN 0.300 nan 8.300 nan 0.000 0.585 184 H N 3.108 122.149 119.070 -0.048 0.000 2.658 184 H HA 0.294 4.850 4.556 -0.000 0.000 0.337 184 H C -1.598 173.663 175.328 -0.111 0.000 1.009 184 H CA -0.729 55.349 56.048 0.050 0.000 1.231 184 H CB 0.881 30.735 29.762 0.154 0.000 1.508 184 H HN 0.517 nan 8.280 nan 0.000 0.517 185 Y N 3.870 123.886 120.300 -0.474 0.000 2.376 185 Y HA 0.372 4.922 4.550 -0.000 0.000 0.325 185 Y C 0.049 175.722 175.900 -0.378 0.000 1.199 185 Y CA -0.945 56.932 58.100 -0.371 0.000 1.206 185 Y CB 1.117 39.412 38.460 -0.275 0.000 1.229 185 Y HN 0.430 nan 8.280 nan 0.000 0.480 186 I N 1.656 122.184 120.570 -0.070 0.000 2.436 186 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 186 I C -0.504 175.611 176.117 -0.002 0.000 1.010 186 I CA -0.786 60.508 61.300 -0.011 0.000 1.098 186 I CB 1.370 39.387 38.000 0.029 0.000 1.266 186 I HN 0.576 nan 8.210 nan 0.000 0.434 187 N N 5.149 123.853 118.700 0.007 0.000 2.482 187 N HA 0.429 5.169 4.740 -0.000 0.000 0.260 187 N C -0.753 174.765 175.510 0.014 0.000 1.236 187 N CA -0.652 52.403 53.050 0.008 0.000 0.938 187 N CB 0.731 39.214 38.487 -0.006 0.000 1.128 187 N HN 0.383 nan 8.380 nan 0.000 0.448 188 L N 2.243 123.474 121.223 0.013 0.000 2.417 188 L HA 0.110 4.450 4.340 -0.000 0.000 0.268 188 L C 1.549 178.396 176.870 -0.038 0.000 1.158 188 L CA -0.636 54.202 54.840 -0.003 0.000 0.819 188 L CB 0.571 42.597 42.059 -0.054 0.000 1.112 188 L HN 0.594 nan 8.230 nan 0.000 0.458 189 I N 0.845 121.393 120.570 -0.038 0.000 2.286 189 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 189 I C 0.879 176.950 176.117 -0.076 0.000 1.115 189 I CA 1.557 62.831 61.300 -0.044 0.000 1.392 189 I CB -1.092 36.888 38.000 -0.033 0.000 1.065 189 I HN 0.770 nan 8.210 nan 0.000 0.418 190 K N -1.365 118.960 120.400 -0.124 0.000 2.660 190 K HA 0.284 4.604 4.320 -0.000 0.000 0.285 190 K C -0.708 175.705 176.600 -0.311 0.000 0.997 190 K CA -0.678 55.506 56.287 -0.172 0.000 0.861 190 K CB 0.754 33.168 32.500 -0.144 0.000 1.469 190 K HN -0.247 nan 8.250 nan 0.000 0.395 191 T N 0.292 114.630 114.554 -0.360 0.000 2.802 191 T HA 0.397 4.747 4.350 -0.000 0.000 0.305 191 T C 1.218 175.445 174.700 -0.789 0.000 1.053 191 T CA 1.191 62.902 62.100 -0.648 0.000 1.058 191 T CB 0.647 69.263 68.868 -0.420 0.000 0.988 191 T HN 1.118 nan 8.240 nan 0.000 0.539 192 G N -0.280 107.638 108.800 -1.469 0.000 2.232 192 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.226 192 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.226 192 G C -0.069 174.448 174.900 -0.638 0.000 0.996 192 G CA -0.049 44.541 45.100 -0.851 0.000 0.626 192 G HN 0.955 nan 8.290 nan 0.000 0.509 193 V N -1.244 118.211 119.914 -0.765 0.000 2.891 193 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 193 V C -0.608 175.375 176.094 -0.185 0.000 1.171 193 V CA -0.952 61.193 62.300 -0.258 0.000 0.943 193 V CB 1.671 33.431 31.823 -0.105 0.000 1.037 193 V HN 0.313 nan 8.190 nan 0.000 0.427 194 W N 2.961 124.399 121.300 0.231 0.000 1.438 194 W HA 0.494 5.154 4.660 -0.000 0.000 0.455 194 W C 0.521 177.118 176.519 0.130 0.000 0.656 194 W CA 0.124 57.614 57.345 0.241 0.000 2.049 194 W CB 0.285 29.901 29.460 0.259 0.000 1.683 194 W HN 0.545 nan 8.180 nan 0.000 0.228 195 Q N 2.662 122.591 119.800 0.214 0.000 2.356 195 Q HA 0.581 4.921 4.340 -0.000 0.000 0.270 195 Q C -0.382 175.670 176.000 0.087 0.000 1.058 195 Q CA -0.763 55.121 55.803 0.135 0.000 0.802 195 Q CB 1.981 30.765 28.738 0.076 0.000 1.303 195 Q HN 0.452 nan 8.270 nan 0.000 0.444 196 I N -0.978 119.637 120.570 0.074 0.000 3.067 196 I HA 0.594 4.764 4.170 -0.000 0.000 0.312 196 I C -0.842 175.289 176.117 0.024 0.000 1.073 196 I CA -1.261 60.064 61.300 0.041 0.000 1.016 196 I CB 1.990 40.013 38.000 0.038 0.000 1.227 196 I HN 0.446 nan 8.210 nan 0.000 0.456 197 Q N 2.681 122.486 119.800 0.008 0.000 2.261 197 Q HA 0.495 4.835 4.340 -0.000 0.000 0.252 197 Q C -1.065 174.920 176.000 -0.026 0.000 0.915 197 Q CA -0.040 55.761 55.803 -0.004 0.000 0.915 197 Q CB 1.370 30.100 28.738 -0.014 0.000 1.204 197 Q HN 0.753 nan 8.270 nan 0.000 0.421 198 M N 3.430 123.009 119.600 -0.034 0.000 2.383 198 M HA 0.393 4.873 4.480 -0.000 0.000 0.325 198 M C -0.634 175.616 176.300 -0.083 0.000 1.092 198 M CA -0.424 54.835 55.300 -0.069 0.000 0.961 198 M CB 1.258 33.793 32.600 -0.108 0.000 1.672 198 M HN 0.512 nan 8.290 nan 0.000 0.438 199 K N 2.416 122.737 120.400 -0.131 0.000 2.397 199 K HA 0.536 4.856 4.320 -0.000 0.000 0.202 199 K C -0.275 176.313 176.600 -0.019 0.000 1.022 199 K CA 0.057 56.266 56.287 -0.130 0.000 1.141 199 K CB 0.654 32.942 32.500 -0.352 0.000 0.857 199 K HN 0.838 nan 8.250 nan 0.000 0.514 200 G N -0.742 108.037 108.800 -0.034 0.000 2.312 200 G HA2 0.122 4.082 3.960 -0.000 0.000 0.347 200 G HA3 0.122 4.082 3.960 -0.000 0.000 0.347 200 G C -1.781 173.025 174.900 -0.157 0.000 1.564 200 G CA -1.111 43.957 45.100 -0.053 0.000 0.981 200 G HN -0.122 nan 8.290 nan 0.000 0.678 201 V N 1.177 120.940 119.914 -0.252 0.000 2.407 201 V HA 0.680 4.800 4.120 -0.000 0.000 0.291 201 V C 0.303 176.210 176.094 -0.311 0.000 1.018 201 V CA -0.666 61.362 62.300 -0.453 0.000 0.842 201 V CB 1.501 32.918 31.823 -0.677 0.000 0.996 201 V HN 0.882 nan 8.190 nan 0.000 0.426 202 S N 3.606 119.125 115.700 -0.303 0.000 2.525 202 S HA 0.660 5.130 4.470 -0.000 0.000 0.290 202 S C -0.281 174.198 174.600 -0.203 0.000 1.152 202 S CA -0.564 57.518 58.200 -0.196 0.000 1.072 202 S CB 1.919 65.034 63.200 -0.140 0.000 1.027 202 S HN 0.449 nan 8.310 nan 0.000 0.500 203 V N 3.177 123.010 119.914 -0.135 0.000 2.357 203 V HA 0.601 4.721 4.120 -0.000 0.000 0.284 203 V C 1.183 177.243 176.094 -0.057 0.000 1.018 203 V CA 0.496 62.732 62.300 -0.106 0.000 0.841 203 V CB 0.292 32.062 31.823 -0.088 0.000 0.991 203 V HN 1.212 nan 8.190 nan 0.000 0.437 204 G N 5.173 113.953 108.800 -0.033 0.000 4.236 204 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.222 204 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.222 204 G C 0.783 175.668 174.900 -0.026 0.000 1.354 204 G CA 1.336 46.429 45.100 -0.012 0.000 0.966 204 G HN 1.835 nan 8.290 nan 0.000 0.624 205 S N -2.442 113.235 115.700 -0.037 0.000 2.599 205 S HA 0.429 4.899 4.470 -0.000 0.000 0.217 205 S C -0.099 174.475 174.600 -0.044 0.000 0.852 205 S CA 1.024 59.200 58.200 -0.041 0.000 1.521 205 S CB -0.091 63.091 63.200 -0.030 0.000 1.269 205 S HN 1.356 nan 8.310 nan 0.000 0.607 206 S N 2.554 118.227 115.700 -0.045 0.000 2.669 206 S HA 0.438 4.908 4.470 -0.000 0.000 0.315 206 S C -0.272 174.298 174.600 -0.050 0.000 1.106 206 S CA -0.427 57.749 58.200 -0.040 0.000 1.107 206 S CB 1.316 64.499 63.200 -0.028 0.000 0.990 206 S HN 0.354 nan 8.310 nan 0.000 0.471 207 T N 4.349 118.873 114.554 -0.050 0.000 3.213 207 T HA 0.012 4.362 4.350 -0.000 0.000 0.235 207 T C 1.475 176.153 174.700 -0.037 0.000 0.979 207 T CA 0.137 62.205 62.100 -0.055 0.000 1.308 207 T CB -0.854 67.993 68.868 -0.035 0.000 1.040 207 T HN 0.637 nan 8.240 nan 0.000 0.664 208 L N 0.917 122.115 121.223 -0.041 0.000 2.558 208 L HA 0.491 4.831 4.340 -0.000 0.000 0.225 208 L C -0.000 176.871 176.870 0.002 0.000 1.128 208 L CA 0.396 55.226 54.840 -0.018 0.000 0.868 208 L CB 0.082 42.130 42.059 -0.019 0.000 1.006 208 L HN 0.314 nan 8.230 nan 0.000 0.454 209 L N -0.132 121.086 121.223 -0.008 0.000 2.388 209 L HA 0.321 4.661 4.340 -0.000 0.000 0.264 209 L C 0.303 177.191 176.870 0.030 0.000 0.998 209 L CA -0.976 53.892 54.840 0.047 0.000 0.817 209 L CB 1.985 44.108 42.059 0.107 0.000 1.338 209 L HN 0.116 nan 8.230 nan 0.000 0.414 210 c N 1.393 120.055 118.600 0.103 0.000 4.235 210 c HA -0.153 4.417 4.570 -0.000 0.000 0.301 210 c C 1.576 175.684 174.090 0.030 0.000 1.409 210 c CA 0.755 57.136 56.329 0.086 0.000 2.024 210 c CB -1.771 40.765 42.510 0.043 0.000 1.286 210 c HN 1.055 nan 8.230 nan 0.000 0.746 211 E N 0.416 120.634 120.200 0.031 0.000 2.106 211 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 211 E C 1.338 177.951 176.600 0.022 0.000 0.984 211 E CA 1.737 58.150 56.400 0.021 0.000 0.806 211 E CB -0.089 29.622 29.700 0.019 0.000 0.750 211 E HN 0.734 nan 8.360 nan 0.000 0.458 212 D N 0.095 120.512 120.400 0.029 0.000 2.324 212 D HA 0.188 4.828 4.640 -0.000 0.000 0.235 212 D C 0.326 176.641 176.300 0.025 0.000 1.095 212 D CA 0.813 54.828 54.000 0.025 0.000 0.871 212 D CB 0.011 40.829 40.800 0.028 0.000 0.906 212 D HN 0.202 nan 8.370 nan 0.000 0.522 213 G N 0.059 108.874 108.800 0.024 0.000 2.722 213 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 213 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 213 G C 0.085 175.019 174.900 0.057 0.000 1.282 213 G CA -0.698 44.413 45.100 0.019 0.000 0.817 213 G HN 0.564 nan 8.290 nan 0.000 0.605 214 c N 0.301 118.942 118.600 0.068 0.000 3.292 214 c HA 0.898 5.468 4.570 -0.000 0.000 0.369 214 c C 0.017 174.183 174.090 0.127 0.000 1.664 214 c CA -1.380 55.034 56.329 0.141 0.000 1.204 214 c CB 0.870 43.553 42.510 0.289 0.000 1.978 214 c HN 1.119 nan 8.230 nan 0.000 0.435 215 L N 1.445 122.784 121.223 0.192 0.000 2.334 215 L HA 0.762 5.102 4.340 -0.000 0.000 0.272 215 L C 0.193 177.185 176.870 0.205 0.000 1.020 215 L CA -0.442 54.487 54.840 0.149 0.000 0.812 215 L CB 1.600 43.730 42.059 0.117 0.000 1.264 215 L HN 1.064 nan 8.230 nan 0.000 0.439 216 A N 3.283 126.175 122.820 0.121 0.000 2.446 216 A HA 0.503 4.823 4.320 -0.000 0.000 0.282 216 A C -1.102 176.533 177.584 0.085 0.000 1.102 216 A CA -0.367 51.730 52.037 0.100 0.000 0.737 216 A CB 1.038 20.021 19.000 -0.028 0.000 1.212 216 A HN 0.656 nan 8.150 nan 0.000 0.434 217 L N 3.738 125.029 121.223 0.113 0.000 2.265 217 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 217 L C -0.635 176.301 176.870 0.109 0.000 1.058 217 L CA -0.598 54.322 54.840 0.134 0.000 0.809 217 L CB 1.383 43.525 42.059 0.138 0.000 1.179 217 L HN 0.470 nan 8.230 nan 0.000 0.429 218 V N 4.039 124.050 119.914 0.161 0.000 2.338 218 V HA 0.111 4.231 4.120 -0.000 0.000 0.255 218 V C -0.107 176.075 176.094 0.147 0.000 1.082 218 V CA -0.338 62.048 62.300 0.144 0.000 0.951 218 V CB 0.772 32.719 31.823 0.207 0.000 1.102 218 V HN 0.586 nan 8.190 nan 0.000 0.489 219 D N 3.681 124.122 120.400 0.068 0.000 2.473 219 D HA 0.171 4.811 4.640 -0.000 0.000 0.226 219 D C 1.433 177.701 176.300 -0.052 0.000 1.089 219 D CA -0.150 53.860 54.000 0.018 0.000 0.883 219 D CB 1.738 42.578 40.800 0.066 0.000 1.029 219 D HN 0.590 nan 8.370 nan 0.000 0.517 220 T N -0.143 114.282 114.554 -0.215 0.000 3.051 220 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 220 T C 1.588 176.267 174.700 -0.035 0.000 1.127 220 T CA 0.610 62.531 62.100 -0.299 0.000 1.107 220 T CB 0.066 68.351 68.868 -0.971 0.000 0.898 220 T HN 0.293 nan 8.240 nan 0.000 0.517 221 G N 0.321 109.093 108.800 -0.046 0.000 3.042 221 G HA2 0.556 4.516 3.960 -0.000 0.000 0.212 221 G HA3 0.556 4.516 3.960 -0.000 0.000 0.212 221 G C 0.341 175.229 174.900 -0.019 0.000 1.166 221 G CA 0.018 45.098 45.100 -0.033 0.000 0.767 221 G HN 0.810 nan 8.290 nan 0.000 0.546 222 A N -0.146 122.683 122.820 0.016 0.000 2.330 222 A HA 0.667 4.987 4.320 -0.000 0.000 0.327 222 A C 1.222 178.788 177.584 -0.030 0.000 1.155 222 A CA -0.181 51.864 52.037 0.012 0.000 0.803 222 A CB 1.376 20.413 19.000 0.062 0.000 1.208 222 A HN 0.063 nan 8.150 nan 0.000 0.477 223 S N 0.544 116.131 115.700 -0.188 0.000 2.402 223 S HA 0.015 4.485 4.470 -0.000 0.000 0.229 223 S C 0.233 174.557 174.600 -0.459 0.000 1.021 223 S CA 1.435 59.371 58.200 -0.440 0.000 0.974 223 S CB -0.386 62.249 63.200 -0.942 0.000 0.800 223 S HN 0.717 nan 8.310 nan 0.000 0.484 224 Y N -0.774 119.593 120.300 0.112 0.000 2.914 224 Y HA 0.616 5.166 4.550 -0.000 0.000 0.315 224 Y C -0.034 175.954 175.900 0.146 0.000 1.345 224 Y CA -1.444 56.740 58.100 0.140 0.000 1.121 224 Y CB 0.564 39.105 38.460 0.136 0.000 1.363 224 Y HN -0.130 nan 8.280 nan 0.000 0.566 225 I N 1.624 122.430 120.570 0.393 0.000 2.359 225 I HA 0.414 4.584 4.170 -0.000 0.000 0.294 225 I C -0.605 175.715 176.117 0.339 0.000 0.987 225 I CA -0.232 61.244 61.300 0.293 0.000 1.225 225 I CB 1.304 39.471 38.000 0.280 0.000 1.366 225 I HN 0.671 nan 8.210 nan 0.000 0.466 226 S N 4.153 120.037 115.700 0.306 0.000 2.569 226 S HA 0.914 5.384 4.470 -0.000 0.000 0.280 226 S C -0.592 174.025 174.600 0.029 0.000 1.111 226 S CA -0.704 57.614 58.200 0.198 0.000 0.887 226 S CB 2.238 65.538 63.200 0.166 0.000 1.095 226 S HN 0.786 nan 8.310 nan 0.000 0.476 227 G N 0.682 109.281 108.800 -0.335 0.000 2.733 227 G HA2 0.651 4.611 3.960 -0.000 0.000 0.288 227 G HA3 0.651 4.611 3.960 -0.000 0.000 0.288 227 G C -0.271 174.287 174.900 -0.570 0.000 1.373 227 G CA -0.411 44.047 45.100 -1.070 0.000 0.895 227 G HN 1.388 nan 8.290 nan 0.000 0.479 228 S N -0.792 114.567 115.700 -0.568 0.000 2.580 228 S HA 0.134 4.604 4.470 -0.000 0.000 0.261 228 S C 1.500 175.983 174.600 -0.196 0.000 1.366 228 S CA 0.856 58.892 58.200 -0.275 0.000 0.996 228 S CB 0.723 63.794 63.200 -0.215 0.000 0.902 228 S HN 0.545 nan 8.310 nan 0.000 0.566 229 T N 2.098 116.595 114.554 -0.094 0.000 2.652 229 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 229 T C 2.285 176.960 174.700 -0.041 0.000 1.039 229 T CA 2.135 64.212 62.100 -0.038 0.000 1.153 229 T CB -0.987 67.877 68.868 -0.006 0.000 0.863 229 T HN 0.892 nan 8.240 nan 0.000 0.428 230 S N 1.545 117.215 115.700 -0.050 0.000 2.353 230 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 230 S C 2.366 176.936 174.600 -0.050 0.000 1.035 230 S CA 1.523 59.703 58.200 -0.034 0.000 1.025 230 S CB -0.852 62.333 63.200 -0.025 0.000 0.902 230 S HN 0.391 nan 8.310 nan 0.000 0.440 231 S N 2.110 117.749 115.700 -0.100 0.000 2.359 231 S HA -0.048 4.422 4.470 -0.000 0.000 0.223 231 S C 1.862 176.410 174.600 -0.087 0.000 1.039 231 S CA 1.502 59.647 58.200 -0.092 0.000 1.042 231 S CB -0.582 62.450 63.200 -0.280 0.000 0.915 231 S HN 0.386 nan 8.310 nan 0.000 0.439 232 I N 1.812 122.283 120.570 -0.165 0.000 2.286 232 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 232 I C 2.360 178.368 176.117 -0.182 0.000 1.115 232 I CA 1.248 62.456 61.300 -0.152 0.000 1.392 232 I CB -1.426 36.491 38.000 -0.139 0.000 1.065 232 I HN 0.394 nan 8.210 nan 0.000 0.418 233 E N 0.762 120.912 120.200 -0.082 0.000 2.077 233 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 233 E C 2.138 178.707 176.600 -0.052 0.000 0.989 233 E CA 1.152 57.535 56.400 -0.028 0.000 0.800 233 E CB 0.017 29.746 29.700 0.048 0.000 0.746 233 E HN 0.509 nan 8.360 nan 0.000 0.452 234 K N 0.341 120.719 120.400 -0.035 0.000 2.097 234 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 234 K C 2.191 178.767 176.600 -0.041 0.000 1.050 234 K CA 0.620 56.896 56.287 -0.020 0.000 0.938 234 K CB -0.114 32.389 32.500 0.005 0.000 0.718 234 K HN 0.029 nan 8.250 nan 0.000 0.442 235 L N 1.107 122.295 121.223 -0.057 0.000 1.976 235 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 235 L C 2.168 178.956 176.870 -0.137 0.000 1.071 235 L CA 1.730 56.524 54.840 -0.076 0.000 0.746 235 L CB -0.364 41.668 42.059 -0.046 0.000 0.890 235 L HN 0.129 nan 8.230 nan 0.000 0.432 236 M N -0.522 118.926 119.600 -0.255 0.000 2.108 236 M HA -0.252 4.228 4.480 -0.000 0.000 0.261 236 M C 2.248 178.477 176.300 -0.118 0.000 1.066 236 M CA 1.715 56.827 55.300 -0.313 0.000 1.107 236 M CB -1.376 30.732 32.600 -0.821 0.000 1.356 236 M HN 0.480 nan 8.290 nan 0.000 0.406 237 E N 0.037 120.195 120.200 -0.071 0.000 2.058 237 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 237 E C 1.892 178.486 176.600 -0.010 0.000 0.997 237 E CA 1.455 57.849 56.400 -0.011 0.000 0.801 237 E CB 0.052 29.753 29.700 0.001 0.000 0.746 237 E HN 0.464 nan 8.360 nan 0.000 0.450 238 A N 0.211 123.016 122.820 -0.025 0.000 2.067 238 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 238 A C 1.888 179.468 177.584 -0.007 0.000 1.158 238 A CA 0.794 52.821 52.037 -0.017 0.000 0.661 238 A CB -0.152 18.831 19.000 -0.028 0.000 0.801 238 A HN 0.249 nan 8.150 nan 0.000 0.452 239 L N -1.938 119.279 121.223 -0.011 0.000 2.416 239 L HA 0.271 4.611 4.340 -0.000 0.000 0.216 239 L C 1.853 178.745 176.870 0.037 0.000 1.098 239 L CA 1.372 56.225 54.840 0.023 0.000 0.840 239 L CB -0.299 41.776 42.059 0.028 0.000 0.981 239 L HN 0.601 nan 8.230 nan 0.000 0.462 240 G N -1.350 107.467 108.800 0.028 0.000 2.159 240 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.227 240 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.227 240 G C 0.525 175.459 174.900 0.057 0.000 0.986 240 G CA 0.063 45.187 45.100 0.040 0.000 0.651 240 G HN 0.624 nan 8.290 nan 0.000 0.523 241 A N -0.001 122.857 122.820 0.063 0.000 2.371 241 A HA 0.675 4.995 4.320 -0.000 0.000 0.257 241 A C 0.362 178.056 177.584 0.184 0.000 1.089 241 A CA 0.278 52.382 52.037 0.111 0.000 0.794 241 A CB 0.589 19.644 19.000 0.092 0.000 1.029 241 A HN 0.207 nan 8.150 nan 0.000 0.488 242 K N 1.088 121.605 120.400 0.196 0.000 2.371 242 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 242 K C -0.791 175.859 176.600 0.083 0.000 0.934 242 K CA -0.718 55.662 56.287 0.155 0.000 0.798 242 K CB 2.029 34.567 32.500 0.064 0.000 1.204 242 K HN 0.726 nan 8.250 nan 0.000 0.427 243 K N 3.462 123.775 120.400 -0.144 0.000 2.292 243 K HA 0.085 4.405 4.320 -0.000 0.000 0.290 243 K C 0.983 177.441 176.600 -0.236 0.000 1.083 243 K CA -0.056 55.950 56.287 -0.468 0.000 0.918 243 K CB 0.543 32.502 32.500 -0.902 0.000 1.089 243 K HN 0.537 nan 8.250 nan 0.000 0.473 244 R N 3.389 123.805 120.500 -0.140 0.000 2.401 244 R HA -0.167 4.173 4.340 -0.000 0.000 0.198 244 R C 0.905 177.118 176.300 -0.145 0.000 0.980 244 R CA 2.256 58.306 56.100 -0.082 0.000 0.839 244 R CB -0.161 30.134 30.300 -0.008 0.000 0.717 244 R HN 0.766 nan 8.270 nan 0.000 0.464 245 L N -2.920 118.205 121.223 -0.163 0.000 2.663 245 L HA 0.204 4.544 4.340 -0.000 0.000 0.218 245 L C 1.561 178.064 176.870 -0.612 0.000 1.043 245 L CA -0.073 54.517 54.840 -0.417 0.000 0.876 245 L CB 0.342 42.105 42.059 -0.493 0.000 1.263 245 L HN 0.283 nan 8.230 nan 0.000 0.486 246 F N -0.690 119.218 119.950 -0.069 0.000 2.619 246 F HA 0.231 4.758 4.527 -0.000 0.000 0.281 246 F C 0.290 176.033 175.800 -0.094 0.000 1.065 246 F CA -0.602 57.365 58.000 -0.056 0.000 1.304 246 F CB 0.229 39.228 39.000 -0.003 0.000 1.059 246 F HN -0.097 nan 8.300 nan 0.000 0.648 247 D N -1.959 118.504 120.400 0.104 0.000 2.392 247 D HA 0.289 4.929 4.640 -0.000 0.000 0.246 247 D C -1.283 174.952 176.300 -0.108 0.000 1.013 247 D CA -0.457 53.531 54.000 -0.019 0.000 0.993 247 D CB 1.051 41.889 40.800 0.062 0.000 1.219 247 D HN -0.151 nan 8.370 nan 0.000 0.538 248 Y N -0.043 120.200 120.300 -0.095 0.000 2.299 248 Y HA 0.447 4.997 4.550 0.000 0.000 0.326 248 Y C 0.374 176.265 175.900 -0.015 0.000 1.164 248 Y CA -0.458 57.608 58.100 -0.055 0.000 1.234 248 Y CB 1.080 39.495 38.460 -0.075 0.000 1.219 248 Y HN 0.107 nan 8.280 nan 0.000 0.497 249 V N 1.009 121.021 119.914 0.163 0.000 3.130 249 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 249 V C -1.407 174.749 176.094 0.103 0.000 1.158 249 V CA -0.972 61.397 62.300 0.115 0.000 1.029 249 V CB 1.610 33.480 31.823 0.077 0.000 1.057 249 V HN 0.533 nan 8.190 nan 0.000 0.436 250 V N 0.775 120.735 119.914 0.078 0.000 3.007 250 V HA 0.549 4.669 4.120 -0.000 0.000 0.311 250 V C -0.315 175.804 176.094 0.040 0.000 1.120 250 V CA -0.900 61.437 62.300 0.061 0.000 0.980 250 V CB 2.375 34.234 31.823 0.060 0.000 1.033 250 V HN 1.035 nan 8.190 nan 0.000 0.429 251 K N 3.457 123.878 120.400 0.035 0.000 2.412 251 K HA 0.112 4.432 4.320 -0.000 0.000 0.284 251 K C 1.099 177.709 176.600 0.016 0.000 1.046 251 K CA 0.045 56.348 56.287 0.027 0.000 0.999 251 K CB 0.345 32.863 32.500 0.030 0.000 0.941 251 K HN 0.864 nan 8.250 nan 0.000 0.474 252 c N 2.739 121.339 118.600 0.001 0.000 2.375 252 c HA -0.221 4.349 4.570 -0.000 0.000 0.274 252 c C 2.494 176.579 174.090 -0.008 0.000 1.190 252 c CA 1.509 57.813 56.329 -0.041 0.000 1.775 252 c CB -1.069 41.404 42.510 -0.061 0.000 2.067 252 c HN 0.968 nan 8.230 nan 0.000 0.463 253 N N 1.524 120.252 118.700 0.047 0.000 2.149 253 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 253 N C 1.123 176.684 175.510 0.086 0.000 1.019 253 N CA 1.672 54.780 53.050 0.098 0.000 0.857 253 N CB -0.820 37.714 38.487 0.078 0.000 0.997 253 N HN 0.666 nan 8.380 nan 0.000 0.426 254 E N -0.119 120.112 120.200 0.052 0.000 2.502 254 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 254 E C 1.763 178.384 176.600 0.035 0.000 1.062 254 E CA 0.193 56.620 56.400 0.044 0.000 0.867 254 E CB -0.130 29.591 29.700 0.037 0.000 0.888 254 E HN 0.565 nan 8.360 nan 0.000 0.510 255 G N 2.692 111.507 108.800 0.025 0.000 2.446 255 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 255 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 255 G C -0.816 174.080 174.900 -0.007 0.000 1.168 255 G CA 0.392 45.483 45.100 -0.015 0.000 0.771 255 G HN 0.232 nan 8.290 nan 0.000 0.551 256 P HA 0.023 nan 4.420 nan 0.000 0.236 256 P C 1.588 178.903 177.300 0.025 0.000 1.172 256 P CA 1.632 64.760 63.100 0.047 0.000 0.759 256 P CB -0.025 31.728 31.700 0.089 0.000 0.843 257 T N -5.121 109.448 114.554 0.026 0.000 3.022 257 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 257 T C 0.637 175.357 174.700 0.033 0.000 1.060 257 T CA -0.099 62.017 62.100 0.027 0.000 1.013 257 T CB -0.512 68.374 68.868 0.029 0.000 0.982 257 T HN -0.076 nan 8.240 nan 0.000 0.508 258 L N 3.420 124.663 121.223 0.034 0.000 2.461 258 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 258 L C -1.669 175.260 176.870 0.099 0.000 1.197 258 L CA -1.923 52.964 54.840 0.078 0.000 0.836 258 L CB 0.126 42.251 42.059 0.109 0.000 1.105 258 L HN 0.158 nan 8.230 nan 0.000 0.477 259 P HA 0.098 nan 4.420 nan 0.000 0.274 259 P C -1.082 176.317 177.300 0.165 0.000 1.246 259 P CA -0.569 62.590 63.100 0.099 0.000 0.795 259 P CB 0.717 32.451 31.700 0.056 0.000 1.006 260 D N 0.342 120.810 120.400 0.114 0.000 2.357 260 D HA 0.300 4.940 4.640 -0.000 0.000 0.242 260 D C 0.235 176.581 176.300 0.075 0.000 1.153 260 D CA 0.347 54.433 54.000 0.142 0.000 0.918 260 D CB 0.415 41.264 40.800 0.082 0.000 1.181 260 D HN 0.249 nan 8.370 nan 0.000 0.435 261 I N 0.928 121.536 120.570 0.063 0.000 2.418 261 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 261 I C -0.284 175.770 176.117 -0.104 0.000 1.008 261 I CA -0.458 60.761 61.300 -0.136 0.000 1.104 261 I CB 1.556 39.381 38.000 -0.292 0.000 1.264 261 I HN 0.013 nan 8.210 nan 0.000 0.438 262 S N 5.650 121.212 115.700 -0.229 0.000 2.472 262 S HA 0.647 5.117 4.470 -0.000 0.000 0.303 262 S C -0.796 173.618 174.600 -0.310 0.000 1.099 262 S CA -0.457 57.679 58.200 -0.107 0.000 1.077 262 S CB 1.084 64.246 63.200 -0.064 0.000 1.031 262 S HN 0.254 nan 8.310 nan 0.000 0.487 263 F N 1.836 121.815 119.950 0.048 0.000 2.426 263 F HA 0.302 4.829 4.527 -0.000 0.000 0.348 263 F C 0.614 176.475 175.800 0.102 0.000 1.124 263 F CA -0.681 57.304 58.000 -0.026 0.000 1.008 263 F CB 0.842 39.783 39.000 -0.098 0.000 1.139 263 F HN 0.643 nan 8.300 nan 0.000 0.452 264 H N 5.271 124.378 119.070 0.062 0.000 2.846 264 H HA 0.563 5.119 4.556 -0.000 0.000 0.278 264 H C -1.159 174.226 175.328 0.095 0.000 1.117 264 H CA -0.419 55.674 56.048 0.074 0.000 1.406 264 H CB 0.400 30.165 29.762 0.004 0.000 1.445 264 H HN 0.561 nan 8.280 nan 0.000 0.469 265 L N 3.832 125.292 121.223 0.394 0.000 2.385 265 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 265 L C 0.877 177.942 176.870 0.325 0.000 0.990 265 L CA -0.649 54.320 54.840 0.215 0.000 0.821 265 L CB 2.075 44.199 42.059 0.109 0.000 1.279 265 L HN 0.921 nan 8.230 nan 0.000 0.412 266 G N 1.578 110.490 108.800 0.187 0.000 2.356 266 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.296 266 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.296 266 G C 0.987 176.079 174.900 0.319 0.000 1.022 266 G CA 0.784 46.056 45.100 0.287 0.000 0.961 266 G HN 1.520 nan 8.290 nan 0.000 0.510 267 G N -1.661 107.265 108.800 0.210 0.000 2.189 267 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 267 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 267 G C 0.441 175.531 174.900 0.316 0.000 0.975 267 G CA 1.411 46.714 45.100 0.339 0.000 0.644 267 G HN 0.958 nan 8.290 nan 0.000 0.537 268 K N -0.011 120.558 120.400 0.283 0.000 2.281 268 K HA 0.524 4.844 4.320 -0.000 0.000 0.242 268 K C -0.703 175.917 176.600 0.033 0.000 0.971 268 K CA -0.817 55.469 56.287 -0.003 0.000 0.834 268 K CB 1.208 33.571 32.500 -0.228 0.000 1.181 268 K HN 0.044 nan 8.250 nan 0.000 0.435 269 E N 2.097 122.158 120.200 -0.231 0.000 2.114 269 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 269 E C -1.227 175.233 176.600 -0.233 0.000 0.896 269 E CA -0.440 55.867 56.400 -0.155 0.000 0.750 269 E CB 0.796 30.377 29.700 -0.198 0.000 1.121 269 E HN 0.367 nan 8.360 nan 0.000 0.413 270 Y N 1.287 121.604 120.300 0.029 0.000 2.454 270 Y HA 0.174 4.724 4.550 -0.000 0.000 0.345 270 Y C 0.705 176.784 175.900 0.299 0.000 0.970 270 Y CA -0.261 57.833 58.100 -0.009 0.000 1.204 270 Y CB 0.991 39.256 38.460 -0.325 0.000 1.122 270 Y HN 0.082 nan 8.280 nan 0.000 0.514 271 T N 5.188 119.965 114.554 0.372 0.000 2.829 271 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 271 T C -0.354 174.537 174.700 0.318 0.000 0.990 271 T CA -0.728 61.555 62.100 0.305 0.000 1.028 271 T CB 0.754 69.708 68.868 0.143 0.000 0.951 271 T HN 0.322 nan 8.240 nan 0.000 0.460 272 L N 3.706 125.119 121.223 0.316 0.000 2.333 272 L HA 0.459 4.799 4.340 -0.000 0.000 0.280 272 L C 1.009 178.050 176.870 0.285 0.000 1.004 272 L CA -0.899 54.107 54.840 0.278 0.000 0.820 272 L CB 1.916 44.214 42.059 0.398 0.000 1.247 272 L HN 0.811 nan 8.230 nan 0.000 0.416 273 T N -1.697 112.957 114.554 0.166 0.000 2.847 273 T HA 0.129 4.479 4.350 -0.000 0.000 0.279 273 T C 1.387 176.079 174.700 -0.013 0.000 0.984 273 T CA -0.056 62.110 62.100 0.111 0.000 0.988 273 T CB 1.456 70.340 68.868 0.027 0.000 1.040 273 T HN 0.683 nan 8.240 nan 0.000 0.528 274 S N 0.932 116.529 115.700 -0.172 0.000 2.392 274 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 274 S C 2.307 176.577 174.600 -0.550 0.000 1.041 274 S CA 1.016 58.816 58.200 -0.667 0.000 1.026 274 S CB -1.309 61.700 63.200 -0.318 0.000 0.845 274 S HN 1.097 nan 8.310 nan 0.000 0.465 275 A N 1.601 124.285 122.820 -0.227 0.000 2.067 275 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 275 A C 1.841 179.355 177.584 -0.117 0.000 1.158 275 A CA 1.387 53.351 52.037 -0.123 0.000 0.661 275 A CB -0.472 18.511 19.000 -0.029 0.000 0.801 275 A HN 0.540 nan 8.150 nan 0.000 0.452 276 D N -1.728 118.609 120.400 -0.105 0.000 2.305 276 D HA -0.004 4.636 4.640 -0.000 0.000 0.206 276 D C 1.100 177.416 176.300 0.027 0.000 0.974 276 D CA 1.240 55.230 54.000 -0.018 0.000 0.871 276 D CB -0.046 40.781 40.800 0.045 0.000 0.947 276 D HN 0.825 nan 8.370 nan 0.000 0.516 277 Y N -1.454 118.820 120.300 -0.044 0.000 2.527 277 Y HA 0.464 5.014 4.550 -0.000 0.000 0.247 277 Y C -0.062 175.730 175.900 -0.181 0.000 1.138 277 Y CA -0.587 57.464 58.100 -0.082 0.000 1.228 277 Y CB 0.122 38.599 38.460 0.030 0.000 1.252 277 Y HN -0.370 nan 8.280 nan 0.000 0.531 278 V N 2.093 121.793 119.914 -0.356 0.000 2.435 278 V HA 0.248 4.368 4.120 -0.000 0.000 0.290 278 V C -0.696 175.275 176.094 -0.205 0.000 1.030 278 V CA -0.759 61.385 62.300 -0.259 0.000 0.881 278 V CB 1.358 33.015 31.823 -0.276 0.000 0.983 278 V HN 0.211 nan 8.190 nan 0.000 0.445 279 F N 3.693 123.649 119.950 0.010 0.000 2.515 279 F HA 0.240 4.767 4.527 -0.000 0.000 0.353 279 F C 1.223 176.971 175.800 -0.087 0.000 1.213 279 F CA -0.349 57.650 58.000 -0.003 0.000 1.194 279 F CB 0.600 39.628 39.000 0.047 0.000 1.488 279 F HN 0.466 nan 8.300 nan 0.000 0.619 280 Q N 3.389 123.187 119.800 -0.003 0.000 3.159 280 Q HA -0.022 4.318 4.340 -0.000 0.000 0.280 280 Q C 1.057 176.937 176.000 -0.201 0.000 1.403 280 Q CA 0.144 55.783 55.803 -0.272 0.000 0.957 280 Q CB -0.036 28.364 28.738 -0.564 0.000 1.729 280 Q HN 0.632 nan 8.270 nan 0.000 0.551 281 E N 0.423 120.577 120.200 -0.076 0.000 2.455 281 E HA -0.104 4.246 4.350 -0.000 0.000 0.202 281 E C 0.632 177.198 176.600 -0.057 0.000 1.045 281 E CA 0.574 56.949 56.400 -0.042 0.000 0.872 281 E CB 0.233 29.918 29.700 -0.024 0.000 0.792 281 E HN 0.572 nan 8.360 nan 0.000 0.542 282 S N -1.801 113.804 115.700 -0.158 0.000 2.655 282 S HA 0.266 4.736 4.470 -0.000 0.000 0.263 282 S C -0.865 173.549 174.600 -0.311 0.000 1.091 282 S CA -0.818 57.333 58.200 -0.081 0.000 0.865 282 S CB 0.000 63.203 63.200 0.004 0.000 1.146 282 S HN 0.032 nan 8.310 nan 0.000 0.482 283 Y N 0.571 120.883 120.300 0.020 0.000 2.779 283 Y HA 0.511 5.061 4.550 -0.000 0.000 0.251 283 Y C 1.025 176.934 175.900 0.015 0.000 1.145 283 Y CA -0.125 57.984 58.100 0.015 0.000 1.201 283 Y CB 0.976 39.441 38.460 0.009 0.000 1.281 283 Y HN 0.747 nan 8.280 nan 0.000 0.563 284 S N 0.771 116.538 115.700 0.111 0.000 2.549 284 S HA 0.022 4.492 4.470 -0.000 0.000 0.283 284 S C 1.364 175.998 174.600 0.056 0.000 1.320 284 S CA 0.306 58.552 58.200 0.076 0.000 1.058 284 S CB 0.674 63.905 63.200 0.052 0.000 0.882 284 S HN 0.454 nan 8.310 nan 0.000 0.498 285 S N 3.690 119.421 115.700 0.052 0.000 2.603 285 S HA 0.133 4.603 4.470 -0.000 0.000 0.220 285 S C 0.762 175.381 174.600 0.031 0.000 0.967 285 S CA -0.132 58.092 58.200 0.041 0.000 0.920 285 S CB -0.109 63.113 63.200 0.037 0.000 0.773 285 S HN 0.746 nan 8.310 nan 0.000 0.529 286 K N 1.022 121.441 120.400 0.031 0.000 2.399 286 K HA 0.391 4.711 4.320 -0.000 0.000 0.204 286 K C -0.163 176.451 176.600 0.023 0.000 1.023 286 K CA 0.076 56.378 56.287 0.025 0.000 1.127 286 K CB 0.403 32.918 32.500 0.024 0.000 0.856 286 K HN 0.384 nan 8.250 nan 0.000 0.514 287 K N 0.597 121.010 120.400 0.023 0.000 2.509 287 K HA 0.431 4.751 4.320 -0.000 0.000 0.266 287 K C -1.137 175.474 176.600 0.018 0.000 0.987 287 K CA -1.053 55.246 56.287 0.019 0.000 0.868 287 K CB 1.691 34.200 32.500 0.015 0.000 1.421 287 K HN -0.229 nan 8.250 nan 0.000 0.444 288 L N 1.140 122.376 121.223 0.021 0.000 2.325 288 L HA 0.445 4.785 4.340 -0.000 0.000 0.279 288 L C -0.482 176.405 176.870 0.028 0.000 1.054 288 L CA -0.661 54.196 54.840 0.028 0.000 0.804 288 L CB 1.216 43.297 42.059 0.036 0.000 1.200 288 L HN 0.699 nan 8.230 nan 0.000 0.436 289 c N 0.959 119.579 118.600 0.033 0.000 2.507 289 c HA 0.626 5.196 4.570 -0.000 0.000 0.319 289 c C 0.605 174.754 174.090 0.099 0.000 1.208 289 c CA -0.532 55.824 56.329 0.045 0.000 1.619 289 c CB 1.923 44.428 42.510 -0.009 0.000 2.230 289 c HN 0.834 nan 8.230 nan 0.000 0.492 290 T N 3.778 118.433 114.554 0.168 0.000 2.910 290 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 290 T C -0.245 174.633 174.700 0.297 0.000 1.015 290 T CA -0.048 62.203 62.100 0.252 0.000 1.094 290 T CB 0.339 69.400 68.868 0.322 0.000 0.968 290 T HN 0.378 nan 8.240 nan 0.000 0.521 291 L N 1.743 123.098 121.223 0.220 0.000 2.334 291 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 291 L C 0.921 177.864 176.870 0.123 0.000 1.036 291 L CA -1.075 53.842 54.840 0.127 0.000 0.807 291 L CB 1.233 43.374 42.059 0.138 0.000 1.231 291 L HN 0.699 nan 8.230 nan 0.000 0.438 292 A N 4.147 126.923 122.820 -0.073 0.000 2.503 292 A HA 0.463 4.783 4.320 -0.000 0.000 0.263 292 A C 0.202 177.962 177.584 0.293 0.000 1.360 292 A CA 0.069 52.148 52.037 0.070 0.000 0.969 292 A CB -0.757 18.093 19.000 -0.250 0.000 1.000 292 A HN 0.550 nan 8.150 nan 0.000 0.530 293 I N -0.092 120.621 120.570 0.240 0.000 2.498 293 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 293 I C -0.925 175.297 176.117 0.175 0.000 1.032 293 I CA -0.688 60.753 61.300 0.236 0.000 1.073 293 I CB 1.937 40.007 38.000 0.117 0.000 1.251 293 I HN 0.249 nan 8.210 nan 0.000 0.426 294 H N 3.138 122.200 119.070 -0.013 0.000 2.895 294 H HA 0.669 5.225 4.556 -0.000 0.000 0.373 294 H C -0.389 174.963 175.328 0.041 0.000 1.174 294 H CA -0.673 55.366 56.048 -0.014 0.000 1.144 294 H CB 1.975 31.671 29.762 -0.111 0.000 1.793 294 H HN 0.667 nan 8.280 nan 0.000 0.551 295 A N 1.864 124.770 122.820 0.143 0.000 2.401 295 A HA 0.514 4.834 4.320 -0.000 0.000 0.259 295 A C -0.409 177.230 177.584 0.092 0.000 1.103 295 A CA -0.136 51.941 52.037 0.067 0.000 0.789 295 A CB -0.182 18.861 19.000 0.070 0.000 1.035 295 A HN 0.578 nan 8.150 nan 0.000 0.491 296 M N 2.967 122.587 119.600 0.033 0.000 2.150 296 M HA 0.252 4.732 4.480 -0.000 0.000 0.255 296 M C -1.816 174.486 176.300 0.004 0.000 0.963 296 M CA -0.213 55.120 55.300 0.055 0.000 1.033 296 M CB 1.627 34.284 32.600 0.095 0.000 2.007 296 M HN 0.622 nan 8.290 nan 0.000 0.462 297 D N 6.055 126.462 120.400 0.011 0.000 2.374 297 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 297 D C -0.258 176.051 176.300 0.014 0.000 1.229 297 D CA 0.298 54.294 54.000 -0.006 0.000 0.895 297 D CB 0.713 41.512 40.800 -0.001 0.000 1.046 297 D HN 0.580 nan 8.370 nan 0.000 0.498 298 I N 4.709 125.285 120.570 0.010 0.000 2.365 298 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 298 I C -1.844 174.284 176.117 0.019 0.000 1.004 298 I CA -1.788 59.529 61.300 0.028 0.000 1.311 298 I CB 1.459 39.483 38.000 0.040 0.000 1.401 298 I HN 0.028 nan 8.210 nan 0.000 0.491 299 P HA 0.374 nan 4.420 nan 0.000 0.278 299 P C -2.714 174.595 177.300 0.016 0.000 1.258 299 P CA -1.920 61.190 63.100 0.016 0.000 0.811 299 P CB 0.271 31.980 31.700 0.015 0.000 1.063 300 P HA 0.087 nan 4.420 nan 0.000 0.271 300 P C -1.302 176.002 177.300 0.007 0.000 1.233 300 P CA -0.720 62.386 63.100 0.009 0.000 0.789 300 P CB -0.661 31.042 31.700 0.005 0.000 0.951 301 P HA -0.091 nan 4.420 nan 0.000 0.224 301 P C 1.053 178.358 177.300 0.009 0.000 1.157 301 P CA 1.339 64.441 63.100 0.003 0.000 0.799 301 P CB -0.265 31.432 31.700 -0.005 0.000 0.809 302 T N -0.058 114.506 114.554 0.016 0.000 2.570 302 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 302 T C 1.370 176.091 174.700 0.035 0.000 1.071 302 T CA 1.838 63.955 62.100 0.029 0.000 1.172 302 T CB -0.971 67.923 68.868 0.044 0.000 0.864 302 T HN 0.291 nan 8.240 nan 0.000 0.421 303 G N 1.584 110.403 108.800 0.032 0.000 2.568 303 G HA2 0.530 4.490 3.960 -0.000 0.000 0.293 303 G HA3 0.530 4.490 3.960 -0.000 0.000 0.293 303 G C -2.714 172.197 174.900 0.019 0.000 1.347 303 G CA -1.301 43.817 45.100 0.029 0.000 1.039 303 G HN 0.158 nan 8.290 nan 0.000 0.523 304 P HA 0.250 nan 4.420 nan 0.000 0.271 304 P C -0.347 176.962 177.300 0.016 0.000 1.216 304 P CA 0.326 63.425 63.100 -0.002 0.000 0.771 304 P CB 1.152 32.841 31.700 -0.018 0.000 0.864 305 T N -0.501 114.057 114.554 0.007 0.000 2.749 305 T HA 0.420 4.770 4.350 -0.000 0.000 0.310 305 T C -1.210 173.521 174.700 0.052 0.000 1.496 305 T CA -0.817 61.329 62.100 0.077 0.000 1.006 305 T CB 0.289 69.227 68.868 0.117 0.000 1.457 305 T HN 0.218 nan 8.240 nan 0.000 0.497 306 W N 0.748 122.072 121.300 0.040 0.000 2.183 306 W HA 0.694 5.354 4.660 0.000 0.000 0.348 306 W C 0.382 176.916 176.519 0.025 0.000 1.257 306 W CA -0.078 57.294 57.345 0.045 0.000 1.324 306 W CB 0.888 30.379 29.460 0.052 0.000 1.144 306 W HN 1.041 nan 8.180 nan 0.000 0.622 307 A N 2.335 125.321 122.820 0.277 0.000 2.375 307 A HA 0.672 4.992 4.320 -0.000 0.000 0.295 307 A C -1.494 176.149 177.584 0.099 0.000 1.066 307 A CA -0.781 51.350 52.037 0.156 0.000 0.722 307 A CB 0.553 19.636 19.000 0.139 0.000 1.206 307 A HN 0.618 nan 8.150 nan 0.000 0.435 308 L N 4.037 125.243 121.223 -0.028 0.000 2.314 308 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 308 L C 1.049 177.918 176.870 -0.002 0.000 1.068 308 L CA -0.322 54.420 54.840 -0.163 0.000 0.894 308 L CB 0.726 42.432 42.059 -0.588 0.000 1.275 308 L HN 0.885 nan 8.230 nan 0.000 0.432 309 G N 0.925 109.772 108.800 0.077 0.000 2.773 309 G HA2 0.418 4.378 3.960 -0.000 0.000 0.186 309 G HA3 0.418 4.378 3.960 -0.000 0.000 0.186 309 G C 1.091 176.062 174.900 0.118 0.000 1.411 309 G CA 0.288 45.441 45.100 0.089 0.000 1.054 309 G HN 0.543 nan 8.290 nan 0.000 0.579 310 A N -0.983 121.916 122.820 0.131 0.000 1.915 310 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 310 A C 2.453 180.126 177.584 0.148 0.000 1.198 310 A CA 3.117 55.257 52.037 0.172 0.000 0.647 310 A CB -1.472 17.603 19.000 0.125 0.000 0.825 310 A HN 0.562 nan 8.150 nan 0.000 0.456 311 T N -1.237 113.420 114.554 0.173 0.000 2.665 311 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 311 T C 1.618 176.399 174.700 0.134 0.000 1.035 311 T CA 1.749 63.953 62.100 0.172 0.000 1.151 311 T CB -0.395 68.611 68.868 0.231 0.000 0.862 311 T HN 0.482 nan 8.240 nan 0.000 0.438 312 F N 1.252 121.192 119.950 -0.017 0.000 2.128 312 F HA 0.122 4.649 4.527 -0.000 0.000 0.295 312 F C 2.018 177.797 175.800 -0.035 0.000 1.100 312 F CA 0.720 58.677 58.000 -0.072 0.000 1.260 312 F CB -0.302 38.561 39.000 -0.229 0.000 1.009 312 F HN 0.060 nan 8.300 nan 0.000 0.476 313 I N -0.162 120.451 120.570 0.073 0.000 2.361 313 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 313 I C 2.472 178.530 176.117 -0.098 0.000 1.133 313 I CA 1.181 62.453 61.300 -0.046 0.000 1.413 313 I CB -0.549 37.318 38.000 -0.221 0.000 1.073 313 I HN 0.087 nan 8.210 nan 0.000 0.424 314 R N 1.215 121.674 120.500 -0.068 0.000 2.096 314 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 314 R C 2.254 178.481 176.300 -0.122 0.000 1.127 314 R CA 1.575 57.641 56.100 -0.057 0.000 0.968 314 R CB -0.028 30.277 30.300 0.009 0.000 0.861 314 R HN 0.072 nan 8.270 nan 0.000 0.440 315 K N -0.799 119.433 120.400 -0.282 0.000 2.098 315 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 315 K C -0.480 175.640 176.600 -0.800 0.000 1.051 315 K CA 1.001 56.939 56.287 -0.583 0.000 0.957 315 K CB 0.327 32.337 32.500 -0.816 0.000 0.738 315 K HN -0.007 nan 8.250 nan 0.000 0.447 316 F N 0.932 120.709 119.950 -0.288 0.000 2.403 316 F HA 0.238 4.765 4.527 -0.000 0.000 0.355 316 F C -0.512 175.345 175.800 0.094 0.000 1.119 316 F CA -1.440 56.476 58.000 -0.140 0.000 1.007 316 F CB 0.730 39.463 39.000 -0.445 0.000 1.194 316 F HN -0.122 nan 8.300 nan 0.000 0.443 317 Y N 2.959 123.408 120.300 0.247 0.000 2.712 317 Y HA 0.179 4.729 4.550 0.000 0.000 0.333 317 Y C 0.148 176.223 175.900 0.292 0.000 1.225 317 Y CA 0.304 58.565 58.100 0.267 0.000 1.499 317 Y CB 0.405 39.031 38.460 0.277 0.000 1.288 317 Y HN 0.560 nan 8.280 nan 0.000 0.575 318 T N 7.197 121.732 114.554 -0.031 0.000 2.824 318 T HA 0.259 4.609 4.350 -0.000 0.000 0.282 318 T C -1.127 173.282 174.700 -0.485 0.000 0.993 318 T CA -0.890 61.088 62.100 -0.202 0.000 0.967 318 T CB 1.189 69.871 68.868 -0.311 0.000 0.960 318 T HN 0.655 nan 8.240 nan 0.000 0.441 319 E N 2.710 122.463 120.200 -0.745 0.000 2.165 319 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 319 E C -1.366 174.625 176.600 -1.015 0.000 0.889 319 E CA -0.736 55.200 56.400 -0.773 0.000 0.756 319 E CB 0.714 29.834 29.700 -0.968 0.000 1.131 319 E HN 0.442 nan 8.360 nan 0.000 0.411 320 F N 3.217 122.600 119.950 -0.944 0.000 2.371 320 F HA 0.188 4.715 4.527 -0.000 0.000 0.363 320 F C 0.427 175.760 175.800 -0.778 0.000 1.122 320 F CA -0.690 56.556 58.000 -1.257 0.000 1.129 320 F CB 0.985 38.548 39.000 -2.395 0.000 1.173 320 F HN 0.372 nan 8.300 nan 0.000 0.489 321 D N 3.900 124.217 120.400 -0.139 0.000 2.479 321 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 321 D C 1.272 177.753 176.300 0.301 0.000 1.131 321 D CA -0.146 53.882 54.000 0.047 0.000 0.916 321 D CB 0.525 41.305 40.800 -0.033 0.000 1.022 321 D HN 0.312 nan 8.370 nan 0.000 0.515 322 R N 2.542 123.263 120.500 0.368 0.000 2.081 322 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 322 R C 1.805 178.252 176.300 0.245 0.000 1.131 322 R CA 0.820 57.158 56.100 0.396 0.000 0.960 322 R CB -0.387 30.190 30.300 0.462 0.000 0.856 322 R HN 0.347 nan 8.270 nan 0.000 0.436 323 R N 1.183 121.791 120.500 0.179 0.000 2.105 323 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 323 R C 0.790 177.125 176.300 0.059 0.000 1.135 323 R CA 2.080 58.240 56.100 0.101 0.000 0.967 323 R CB -0.372 29.966 30.300 0.065 0.000 0.861 323 R HN 0.347 nan 8.270 nan 0.000 0.442 324 N N -0.580 118.147 118.700 0.044 0.000 2.187 324 N HA 0.162 4.902 4.740 -0.000 0.000 0.212 324 N C -0.914 174.612 175.510 0.027 0.000 1.152 324 N CA 0.079 53.128 53.050 -0.002 0.000 0.872 324 N CB 0.328 38.761 38.487 -0.091 0.000 1.025 324 N HN 0.251 nan 8.380 nan 0.000 0.514 325 N N 1.832 120.591 118.700 0.098 0.000 2.688 325 N HA -0.221 4.519 4.740 -0.000 0.000 0.258 325 N C -1.026 174.545 175.510 0.100 0.000 1.016 325 N CA 0.450 53.555 53.050 0.091 0.000 0.747 325 N CB -0.541 37.939 38.487 -0.013 0.000 0.895 325 N HN 0.455 nan 8.380 nan 0.000 0.543 326 R N -0.051 120.558 120.500 0.181 0.000 2.739 326 R HA 0.667 5.007 4.340 -0.000 0.000 0.271 326 R C -1.689 174.687 176.300 0.127 0.000 1.010 326 R CA -0.768 55.403 56.100 0.119 0.000 0.897 326 R CB 1.301 31.609 30.300 0.015 0.000 1.236 326 R HN 0.065 nan 8.270 nan 0.000 0.466 327 I N 1.121 121.657 120.570 -0.056 0.000 2.436 327 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 327 I C 0.101 175.817 176.117 -0.669 0.000 1.010 327 I CA -0.973 60.048 61.300 -0.464 0.000 1.098 327 I CB 2.304 39.928 38.000 -0.627 0.000 1.266 327 I HN 0.856 nan 8.210 nan 0.000 0.434 328 G N 5.476 113.746 108.800 -0.883 0.000 2.371 328 G HA2 0.721 4.681 3.960 -0.000 0.000 0.326 328 G HA3 0.721 4.681 3.960 -0.000 0.000 0.326 328 G C -1.229 173.143 174.900 -0.880 0.000 1.127 328 G CA -0.280 44.119 45.100 -1.169 0.000 0.885 328 G HN 0.400 nan 8.290 nan 0.000 0.477 329 F N 0.344 120.232 119.950 -0.103 0.000 2.577 329 F HA 0.736 5.263 4.527 -0.000 0.000 0.318 329 F C 0.387 176.331 175.800 0.240 0.000 1.065 329 F CA -0.704 57.359 58.000 0.106 0.000 0.929 329 F CB 2.939 41.882 39.000 -0.095 0.000 1.237 329 F HN 0.705 nan 8.300 nan 0.000 0.468 330 A N 2.600 125.693 122.820 0.454 0.000 2.566 330 A HA 0.484 4.804 4.320 -0.000 0.000 0.297 330 A C -1.745 176.041 177.584 0.337 0.000 1.059 330 A CA -0.693 51.434 52.037 0.149 0.000 0.691 330 A CB 1.560 20.198 19.000 -0.603 0.000 1.282 330 A HN 0.706 nan 8.150 nan 0.000 0.401 331 L N 2.562 123.955 121.223 0.283 0.000 2.615 331 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 331 L C 0.778 177.720 176.870 0.120 0.000 1.183 331 L CA 0.789 55.713 54.840 0.140 0.000 0.933 331 L CB -0.091 42.008 42.059 0.067 0.000 1.199 331 L HN 1.002 nan 8.230 nan 0.000 0.487 332 A N 7.621 130.509 122.820 0.113 0.000 2.351 332 A HA 0.603 4.923 4.320 -0.000 0.000 0.257 332 A C 0.344 178.021 177.584 0.156 0.000 1.087 332 A CA -0.343 51.843 52.037 0.248 0.000 0.798 332 A CB 0.526 19.748 19.000 0.369 0.000 1.033 332 A HN 0.925 nan 8.150 nan 0.000 0.488 333 R N 0.000 120.602 120.500 0.171 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.158 56.100 0.096 0.000 0.921 333 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535