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 2h3b_1_B DATA FIRST_RESID 8 DATA SEQUENCE EFNILXATDS YKVTHYKQYP PNTSKVYSYF ECREKXXXXX XXXXXKYEET DATA SEQUENCE VFYGLQYILN KYLKGKVVTK EKIQEAKEVY REHFQDDVFN ERGWNYILEK DATA SEQUENCE YDGHLPIEVK AVPEGSVIPR GNVLFTVENT DPECYWLTNW IETILVQSWY DATA SEQUENCE PITVATNSRE QKKILAKYLX ETSGNLDGLE YKLHDFGYRG VSSQETAGIG DATA SEQUENCE ASAHLVNFKG TDTVAGIALI KKYYGTKDPV PGYSVPAAEH STITAWGKDH DATA SEQUENCE EKDAFEHIVT QFSSVPVSVV SDSYDIYNAC EKIWGEDLRH LIVSRSTEAP DATA SEQUENCE LIIRPDSGNP XDTVLKVLDI LGKKFPVTEN SKGYKLLPPY LRVIQGDGVD DATA SEQUENCE INTLQEIVEG XKQKKWSIEN VSFGSGGALL QKLTRDLLNC SFKCSYVVTN DATA SEQUENCE GLGVNVFKDP VADPNKRSKK GRLSXHRTPA GNFVTLEEGK GDLEEYGHDL DATA SEQUENCE LHTVFKNGKV TKSYSFDEVR KNAQLN 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.667 176.600 0.111 0.000 1.382 8 E CA 0.000 56.450 56.400 0.084 0.000 0.976 8 E CB 0.000 29.730 29.700 0.050 0.000 0.812 9 F N 3.010 122.980 119.950 0.034 0.000 2.495 9 F HA 0.510 4.940 4.527 -0.161 0.000 0.365 9 F C 0.456 176.265 175.800 0.015 0.000 1.090 9 F CA -0.130 57.897 58.000 0.046 0.000 1.235 9 F CB 0.999 40.086 39.000 0.146 0.000 1.119 9 F HN 0.491 nan 8.300 nan 0.000 0.562 10 N N 6.714 124.966 118.700 -0.748 0.000 2.518 10 N HA 0.111 4.745 4.740 -0.176 0.000 0.254 10 N C 0.598 175.630 175.510 -0.796 0.000 0.979 10 N CA -0.452 52.263 53.050 -0.558 0.000 0.930 10 N CB 0.781 39.050 38.487 -0.364 0.000 1.152 10 N HN 0.792 nan 8.380 nan 0.000 0.505 11 I N 3.577 123.851 120.570 -0.492 0.000 2.423 11 I HA -0.106 3.959 4.170 -0.176 0.000 0.254 11 I C 0.422 176.499 176.117 -0.067 0.000 1.151 11 I CA 0.974 62.164 61.300 -0.183 0.000 1.421 11 I CB -0.090 37.991 38.000 0.136 0.000 1.079 11 I HN 0.499 nan 8.210 nan 0.000 0.431 15 T N -0.562 113.985 114.554 -0.012 0.000 2.843 15 T HA 0.449 4.694 4.350 -0.176 0.000 0.302 15 T C -1.607 173.036 174.700 -0.094 0.000 1.232 15 T CA -0.377 61.637 62.100 -0.143 0.000 1.009 15 T CB 1.289 69.795 68.868 -0.603 0.000 1.254 15 T HN 0.268 nan 8.240 nan 0.000 0.504 16 D N 2.244 122.622 120.400 -0.038 0.000 2.458 16 D HA 0.105 4.639 4.640 -0.176 0.000 0.243 16 D C 1.200 177.564 176.300 0.107 0.000 1.146 16 D CA 0.317 54.370 54.000 0.087 0.000 0.877 16 D CB 1.400 42.372 40.800 0.287 0.000 1.176 16 D HN 0.521 nan 8.370 nan 0.000 0.461 17 S N 2.067 117.861 115.700 0.156 0.000 2.378 17 S HA -0.276 4.088 4.470 -0.176 0.000 0.229 17 S C 1.876 176.719 174.600 0.404 0.000 1.052 17 S CA 1.534 59.903 58.200 0.281 0.000 1.084 17 S CB -0.555 62.831 63.200 0.310 0.000 0.950 17 S HN 0.729 nan 8.310 nan 0.000 0.440 18 Y N 1.044 121.396 120.300 0.087 0.000 2.403 18 Y HA 0.007 4.450 4.550 -0.180 0.000 0.291 18 Y C 1.865 177.453 175.900 -0.520 0.000 1.143 18 Y CA 0.800 58.878 58.100 -0.036 0.000 1.257 18 Y CB -0.411 38.068 38.460 0.031 0.000 0.984 18 Y HN 0.105 nan 8.280 nan 0.000 0.550 19 K N 0.784 120.799 120.400 -0.641 0.000 2.360 19 K HA -0.068 4.146 4.320 -0.176 0.000 0.201 19 K C 1.828 178.065 176.600 -0.604 0.000 1.046 19 K CA 1.052 56.693 56.287 -1.076 0.000 0.945 19 K CB -0.061 32.065 32.500 -0.623 0.000 0.750 19 K HN 0.261 nan 8.250 nan 0.000 0.464 20 V N 1.269 120.907 119.914 -0.460 0.000 2.594 20 V HA -0.199 3.815 4.120 -0.176 0.000 0.253 20 V C 2.223 178.320 176.094 0.004 0.000 1.069 20 V CA 2.223 64.397 62.300 -0.209 0.000 1.082 20 V CB -0.580 31.060 31.823 -0.305 0.000 0.680 20 V HN 0.530 nan 8.190 nan 0.000 0.469 21 T N -4.215 110.232 114.554 -0.178 0.000 3.086 21 T HA 0.035 4.280 4.350 -0.176 0.000 0.250 21 T C 1.365 176.025 174.700 -0.067 0.000 1.074 21 T CA 0.288 62.297 62.100 -0.152 0.000 0.988 21 T CB -0.495 68.219 68.868 -0.256 0.000 0.988 21 T HN 0.613 nan 8.240 nan 0.000 0.530 22 H N 0.245 119.285 119.070 -0.050 0.000 2.462 22 H HA 0.008 4.462 4.556 -0.170 0.000 0.292 22 H C 1.887 177.234 175.328 0.031 0.000 1.049 22 H CA 1.375 57.361 56.048 -0.105 0.000 1.334 22 H CB -0.193 29.520 29.762 -0.080 0.000 1.404 22 H HN 0.716 nan 8.280 nan 0.000 0.544 23 Y N 1.098 121.537 120.300 0.232 0.000 2.483 23 Y HA -0.060 4.383 4.550 -0.178 0.000 0.291 23 Y C 1.296 177.357 175.900 0.267 0.000 1.143 23 Y CA 0.534 58.806 58.100 0.286 0.000 1.289 23 Y CB -0.154 38.204 38.460 -0.170 0.000 0.983 23 Y HN -0.073 nan 8.280 nan 0.000 0.556 24 K N 0.280 120.360 120.400 -0.534 0.000 2.372 24 K HA 0.125 4.339 4.320 -0.176 0.000 0.200 24 K C 0.903 177.383 176.600 -0.200 0.000 1.022 24 K CA 0.190 56.222 56.287 -0.425 0.000 1.125 24 K CB 0.275 32.397 32.500 -0.629 0.000 0.855 24 K HN 0.539 nan 8.250 nan 0.000 0.524 25 Q N -0.621 119.080 119.800 -0.164 0.000 2.316 25 Q HA 0.111 4.346 4.340 -0.176 0.000 0.235 25 Q C -0.239 175.648 176.000 -0.188 0.000 0.863 25 Q CA -0.054 55.625 55.803 -0.208 0.000 0.939 25 Q CB 0.380 28.934 28.738 -0.307 0.000 1.108 25 Q HN 0.152 nan 8.270 nan 0.000 0.522 26 Y N 1.968 122.287 120.300 0.031 0.000 2.426 26 Y HA 0.102 4.546 4.550 -0.177 0.000 0.344 26 Y C -1.815 174.050 175.900 -0.057 0.000 1.256 26 Y CA -2.090 56.020 58.100 0.016 0.000 1.451 26 Y CB -0.290 38.241 38.460 0.119 0.000 1.342 26 Y HN -0.011 nan 8.280 nan 0.000 0.600 27 P HA 0.094 nan 4.420 nan 0.000 0.268 27 P C -2.542 174.725 177.300 -0.055 0.000 1.204 27 P CA -0.892 62.209 63.100 0.002 0.000 0.768 27 P CB 0.146 31.841 31.700 -0.009 0.000 0.842 28 P HA -0.001 nan 4.420 nan 0.000 0.268 28 P C 0.001 177.230 177.300 -0.118 0.000 1.208 28 P CA 0.408 63.453 63.100 -0.092 0.000 0.777 28 P CB 0.177 31.842 31.700 -0.058 0.000 0.875 29 N N -1.858 116.754 118.700 -0.146 0.000 2.776 29 N HA -0.120 4.514 4.740 -0.176 0.000 0.250 29 N C -0.780 174.628 175.510 -0.171 0.000 1.112 29 N CA 1.011 53.981 53.050 -0.134 0.000 0.733 29 N CB -2.039 36.398 38.487 -0.084 0.000 1.097 29 N HN 0.374 nan 8.380 nan 0.000 0.558 30 T N 0.298 114.683 114.554 -0.283 0.000 2.743 30 T HA 0.343 4.587 4.350 -0.176 0.000 0.293 30 T C 1.368 175.892 174.700 -0.293 0.000 0.945 30 T CA 0.043 61.969 62.100 -0.290 0.000 1.030 30 T CB 1.247 69.912 68.868 -0.337 0.000 0.912 30 T HN 0.292 nan 8.240 nan 0.000 0.483 31 S N 2.529 118.147 115.700 -0.137 0.000 2.512 31 S HA 0.272 4.637 4.470 -0.176 0.000 0.216 31 S C 0.436 175.044 174.600 0.014 0.000 1.006 31 S CA -0.356 57.822 58.200 -0.037 0.000 0.915 31 S CB 0.278 63.464 63.200 -0.023 0.000 0.824 31 S HN 0.587 nan 8.310 nan 0.000 0.497 32 K N 0.668 121.053 120.400 -0.026 0.000 2.525 32 K HA 0.606 4.820 4.320 -0.176 0.000 0.254 32 K C -2.197 174.391 176.600 -0.020 0.000 0.934 32 K CA -0.606 55.686 56.287 0.010 0.000 0.802 32 K CB 2.435 34.955 32.500 0.034 0.000 1.295 32 K HN 0.032 nan 8.250 nan 0.000 0.433 33 V N 4.675 124.609 119.914 0.033 0.000 2.483 33 V HA 0.346 4.360 4.120 -0.176 0.000 0.297 33 V C -1.493 174.712 176.094 0.186 0.000 1.027 33 V CA -0.785 61.536 62.300 0.035 0.000 0.855 33 V CB 1.344 33.113 31.823 -0.090 0.000 0.995 33 V HN 0.748 nan 8.190 nan 0.000 0.424 34 Y N 3.940 124.305 120.300 0.110 0.000 2.328 34 Y HA 0.736 5.181 4.550 -0.175 0.000 0.336 34 Y C 0.065 176.040 175.900 0.126 0.000 0.960 34 Y CA -0.017 58.181 58.100 0.163 0.000 1.134 34 Y CB 1.854 40.484 38.460 0.282 0.000 1.166 34 Y HN 0.632 nan 8.280 nan 0.000 0.464 35 S N 5.170 120.728 115.700 -0.237 0.000 2.634 35 S HA 0.618 4.983 4.470 -0.176 0.000 0.296 35 S C -1.727 172.526 174.600 -0.578 0.000 1.104 35 S CA -0.710 57.260 58.200 -0.385 0.000 0.920 35 S CB 1.653 64.511 63.200 -0.570 0.000 1.111 35 S HN 0.684 nan 8.310 nan 0.000 0.493 36 Y N -0.497 119.357 120.300 -0.742 0.000 2.588 36 Y HA 0.821 5.267 4.550 -0.174 0.000 0.343 36 Y C -1.674 173.888 175.900 -0.564 0.000 1.065 36 Y CA -1.563 56.197 58.100 -0.566 0.000 1.038 36 Y CB 0.915 39.179 38.460 -0.327 0.000 1.297 36 Y HN 0.581 nan 8.280 nan 0.000 0.467 37 F N 2.863 122.362 119.950 -0.753 0.000 2.495 37 F HA 0.640 5.060 4.527 -0.177 0.000 0.327 37 F C -0.754 174.835 175.800 -0.352 0.000 1.103 37 F CA -0.314 57.251 58.000 -0.725 0.000 0.949 37 F CB 1.418 39.591 39.000 -1.377 0.000 1.142 37 F HN 0.815 nan 8.300 nan 0.000 0.457 38 E N 3.402 123.212 120.200 -0.650 0.000 2.433 38 E HA 0.456 4.700 4.350 -0.176 0.000 0.278 38 E C -1.891 174.449 176.600 -0.433 0.000 0.976 38 E CA -1.125 55.116 56.400 -0.265 0.000 0.793 38 E CB 1.512 31.231 29.700 0.031 0.000 1.311 38 E HN 0.517 nan 8.360 nan 0.000 0.460 39 C N 2.171 121.386 119.300 -0.142 0.000 2.185 39 C HA 0.411 4.765 4.460 -0.176 0.000 0.357 39 C C 0.456 175.415 174.990 -0.051 0.000 1.053 39 C CA -0.484 58.484 59.018 -0.083 0.000 1.552 39 C CB -1.510 26.260 27.740 0.050 0.000 1.679 39 C HN 0.629 nan 8.230 nan 0.000 0.453 40 R N 2.007 122.457 120.500 -0.083 0.000 2.566 40 R HA -0.016 4.219 4.340 -0.176 0.000 0.273 40 R C 0.553 176.849 176.300 -0.007 0.000 0.981 40 R CA 0.729 56.807 56.100 -0.036 0.000 1.091 40 R CB 0.492 30.764 30.300 -0.047 0.000 0.924 40 R HN 0.682 nan 8.270 nan 0.000 0.411 41 E N 3.167 123.371 120.200 0.008 0.000 2.409 41 E HA -0.053 4.191 4.350 -0.176 0.000 0.257 41 E C 0.069 176.680 176.600 0.019 0.000 1.150 41 E CA -0.318 56.094 56.400 0.019 0.000 0.942 41 E CB 0.504 30.216 29.700 0.019 0.000 0.979 41 E HN 0.545 nan 8.360 nan 0.000 0.447 54 Y N 0.406 120.725 120.300 0.031 0.000 3.091 54 Y HA -0.189 4.256 4.550 -0.175 0.000 0.189 54 Y C 0.439 176.358 175.900 0.032 0.000 1.520 54 Y CA 1.112 59.234 58.100 0.036 0.000 1.121 54 Y CB -2.214 36.273 38.460 0.045 0.000 1.411 54 Y HN 0.819 nan 8.280 nan 0.000 0.459 55 E N 0.583 120.861 120.200 0.129 0.000 2.358 55 E HA -0.065 4.179 4.350 -0.176 0.000 0.195 55 E C 0.735 177.385 176.600 0.084 0.000 1.010 55 E CA 1.071 57.525 56.400 0.090 0.000 0.856 55 E CB 0.281 30.014 29.700 0.056 0.000 0.795 55 E HN 0.771 nan 8.360 nan 0.000 0.504 56 E N 0.506 120.764 120.200 0.097 0.000 2.314 56 E HA 0.355 4.599 4.350 -0.176 0.000 0.272 56 E C -0.708 175.946 176.600 0.089 0.000 0.884 56 E CA -0.877 55.562 56.400 0.065 0.000 0.753 56 E CB 1.777 31.503 29.700 0.043 0.000 1.213 56 E HN -0.109 nan 8.360 nan 0.000 0.432 57 T N -1.237 113.357 114.554 0.066 0.000 2.912 57 T HA 0.493 4.737 4.350 -0.176 0.000 0.288 57 T C -0.269 174.482 174.700 0.085 0.000 1.030 57 T CA -0.815 61.341 62.100 0.093 0.000 1.020 57 T CB 1.456 70.401 68.868 0.129 0.000 1.056 57 T HN 0.281 nan 8.240 nan 0.000 0.480 58 V N 3.334 123.299 119.914 0.085 0.000 2.406 58 V HA 0.344 4.359 4.120 -0.176 0.000 0.272 58 V C -0.342 175.841 176.094 0.148 0.000 1.043 58 V CA -0.748 61.594 62.300 0.069 0.000 0.915 58 V CB 0.176 31.999 31.823 -0.000 0.000 0.988 58 V HN 0.862 nan 8.190 nan 0.000 0.466 59 F N 7.963 127.934 119.950 0.035 0.000 2.405 59 F HA 0.526 4.947 4.527 -0.176 0.000 0.358 59 F C -0.630 175.236 175.800 0.110 0.000 1.151 59 F CA -0.613 57.431 58.000 0.074 0.000 1.161 59 F CB 0.036 39.070 39.000 0.057 0.000 1.245 59 F HN 0.528 nan 8.300 nan 0.000 0.545 60 Y N 4.376 124.336 120.300 -0.566 0.000 2.479 60 Y HA 0.565 5.010 4.550 -0.175 0.000 0.338 60 Y C 0.100 175.734 175.900 -0.443 0.000 1.055 60 Y CA -0.612 57.204 58.100 -0.473 0.000 1.023 60 Y CB 2.006 40.291 38.460 -0.291 0.000 1.287 60 Y HN 0.667 nan 8.280 nan 0.000 0.447 61 G N 3.416 111.472 108.800 -1.241 0.000 2.380 61 G HA2 -0.261 3.593 3.960 -0.176 0.000 0.197 61 G HA3 -0.261 3.593 3.960 -0.176 0.000 0.197 61 G C 0.473 175.105 174.900 -0.448 0.000 1.001 61 G CA 0.153 44.698 45.100 -0.925 0.000 0.668 61 G HN 0.937 nan 8.290 nan 0.000 0.483 62 L N 1.516 122.444 121.223 -0.492 0.000 2.042 62 L HA 0.110 4.345 4.340 -0.176 0.000 0.210 62 L C 2.631 179.378 176.870 -0.204 0.000 1.076 62 L CA 3.314 57.950 54.840 -0.339 0.000 0.749 62 L CB -0.610 41.272 42.059 -0.295 0.000 0.893 62 L HN 0.531 nan 8.230 nan 0.000 0.432 63 Q N -1.941 117.790 119.800 -0.115 0.000 2.135 63 Q HA -0.301 3.934 4.340 -0.176 0.000 0.204 63 Q C 2.240 178.111 176.000 -0.215 0.000 0.981 63 Q CA 2.152 57.879 55.803 -0.125 0.000 0.856 63 Q CB -0.436 28.206 28.738 -0.161 0.000 0.902 63 Q HN 0.695 nan 8.270 nan 0.000 0.425 64 Y N 0.555 120.653 120.300 -0.336 0.000 2.145 64 Y HA -0.206 4.238 4.550 -0.177 0.000 0.286 64 Y C 1.723 177.317 175.900 -0.510 0.000 1.145 64 Y CA 1.859 59.657 58.100 -0.504 0.000 1.148 64 Y CB -0.260 37.947 38.460 -0.420 0.000 0.981 64 Y HN 0.103 nan 8.280 nan 0.000 0.507 65 I N -0.058 120.275 120.570 -0.394 0.000 2.179 65 I HA -0.334 3.731 4.170 -0.176 0.000 0.242 65 I C 2.386 178.304 176.117 -0.332 0.000 1.088 65 I CA 1.394 62.471 61.300 -0.372 0.000 1.357 65 I CB -0.530 37.380 38.000 -0.151 0.000 1.051 65 I HN 0.281 nan 8.210 nan 0.000 0.409 66 L N 0.414 121.476 121.223 -0.268 0.000 2.012 66 L HA -0.247 3.987 4.340 -0.176 0.000 0.210 66 L C 2.149 178.947 176.870 -0.119 0.000 1.073 66 L CA 1.922 56.647 54.840 -0.192 0.000 0.748 66 L CB -0.840 41.170 42.059 -0.081 0.000 0.891 66 L HN 0.305 nan 8.230 nan 0.000 0.431 67 N N -0.343 118.262 118.700 -0.157 0.000 2.171 67 N HA -0.172 4.463 4.740 -0.176 0.000 0.184 67 N C 1.800 177.212 175.510 -0.163 0.000 1.021 67 N CA 0.926 53.931 53.050 -0.075 0.000 0.854 67 N CB -0.015 38.513 38.487 0.067 0.000 0.994 67 N HN 0.222 nan 8.380 nan 0.000 0.426 68 K N -0.737 119.359 120.400 -0.506 0.000 2.116 68 K HA -0.053 4.162 4.320 -0.176 0.000 0.203 68 K C 0.675 176.804 176.600 -0.784 0.000 1.052 68 K CA 1.151 56.979 56.287 -0.764 0.000 0.952 68 K CB 0.125 31.690 32.500 -1.559 0.000 0.729 68 K HN 0.224 nan 8.250 nan 0.000 0.446 69 Y N -0.799 119.277 120.300 -0.373 0.000 2.526 69 Y HA 0.214 4.661 4.550 -0.172 0.000 0.265 69 Y C 1.448 177.303 175.900 -0.076 0.000 1.092 69 Y CA -0.038 57.889 58.100 -0.289 0.000 1.277 69 Y CB 0.522 38.734 38.460 -0.413 0.000 1.228 69 Y HN -0.109 nan 8.280 nan 0.000 0.507 70 L N 0.437 121.678 121.223 0.030 0.000 2.556 70 L HA 0.154 4.388 4.340 -0.176 0.000 0.226 70 L C 0.606 177.595 176.870 0.199 0.000 1.089 70 L CA -0.012 54.840 54.840 0.020 0.000 0.864 70 L CB 0.107 41.982 42.059 -0.306 0.000 1.067 70 L HN -0.011 nan 8.230 nan 0.000 0.477 71 K N 0.585 121.115 120.400 0.218 0.000 2.098 71 K HA 0.593 4.807 4.320 -0.176 0.000 0.257 71 K C 0.545 177.167 176.600 0.036 0.000 0.999 71 K CA 0.204 56.645 56.287 0.257 0.000 0.924 71 K CB 1.220 33.833 32.500 0.188 0.000 1.028 71 K HN 0.003 nan 8.250 nan 0.000 0.466 72 G N 1.286 110.026 108.800 -0.101 0.000 2.593 72 G HA2 -0.325 3.530 3.960 -0.176 0.000 0.237 72 G HA3 -0.325 3.530 3.960 -0.176 0.000 0.237 72 G C -1.033 173.450 174.900 -0.695 0.000 1.312 72 G CA 0.100 44.984 45.100 -0.360 0.000 0.896 72 G HN 0.869 nan 8.290 nan 0.000 0.574 73 K N 0.495 120.613 120.400 -0.470 0.000 2.220 73 K HA 0.441 4.655 4.320 -0.176 0.000 0.283 73 K C 1.480 178.043 176.600 -0.062 0.000 1.098 73 K CA 0.267 56.413 56.287 -0.236 0.000 0.928 73 K CB 0.271 32.763 32.500 -0.013 0.000 1.214 73 K HN 1.242 nan 8.250 nan 0.000 0.442 74 V N 1.481 121.389 119.914 -0.011 0.000 3.621 74 V HA 0.192 4.206 4.120 -0.176 0.000 0.285 74 V C 0.137 176.269 176.094 0.063 0.000 1.346 74 V CA -0.263 62.075 62.300 0.064 0.000 1.104 74 V CB 0.461 32.356 31.823 0.121 0.000 0.913 74 V HN 0.231 nan 8.190 nan 0.000 0.432 75 V N 1.958 121.925 119.914 0.089 0.000 2.555 75 V HA 0.808 4.822 4.120 -0.176 0.000 0.302 75 V C 0.093 176.235 176.094 0.080 0.000 1.038 75 V CA 0.478 62.834 62.300 0.093 0.000 0.887 75 V CB 1.548 33.513 31.823 0.236 0.000 0.991 75 V HN 0.674 nan 8.190 nan 0.000 0.434 76 T N 0.241 114.824 114.554 0.049 0.000 2.868 76 T HA 0.442 4.686 4.350 -0.176 0.000 0.306 76 T C 0.441 175.166 174.700 0.043 0.000 1.224 76 T CA -0.915 61.213 62.100 0.046 0.000 1.012 76 T CB 2.107 70.990 68.868 0.025 0.000 1.221 76 T HN 0.334 nan 8.240 nan 0.000 0.499 77 K N 0.845 121.273 120.400 0.046 0.000 2.103 77 K HA -0.127 4.087 4.320 -0.176 0.000 0.207 77 K C 1.795 178.410 176.600 0.024 0.000 1.048 77 K CA 1.707 58.022 56.287 0.046 0.000 0.930 77 K CB -0.367 32.157 32.500 0.040 0.000 0.716 77 K HN 0.690 nan 8.250 nan 0.000 0.444 78 E N 0.934 121.139 120.200 0.007 0.000 2.051 78 E HA -0.115 4.130 4.350 -0.176 0.000 0.192 78 E C 1.958 178.533 176.600 -0.042 0.000 0.991 78 E CA 1.344 57.736 56.400 -0.015 0.000 0.799 78 E CB -0.095 29.596 29.700 -0.016 0.000 0.748 78 E HN 0.268 nan 8.360 nan 0.000 0.449 79 K N 0.073 120.442 120.400 -0.050 0.000 2.148 79 K HA -0.032 4.182 4.320 -0.176 0.000 0.204 79 K C 2.116 178.645 176.600 -0.119 0.000 1.050 79 K CA 0.923 57.148 56.287 -0.103 0.000 0.942 79 K CB -0.119 32.312 32.500 -0.115 0.000 0.724 79 K HN 0.135 nan 8.250 nan 0.000 0.446 80 I N 0.752 121.298 120.570 -0.040 0.000 2.252 80 I HA -0.267 3.797 4.170 -0.176 0.000 0.245 80 I C 2.627 178.748 176.117 0.008 0.000 1.102 80 I CA 1.030 62.358 61.300 0.046 0.000 1.385 80 I CB -0.144 37.953 38.000 0.162 0.000 1.064 80 I HN 0.157 nan 8.210 nan 0.000 0.414 81 Q N 1.375 121.172 119.800 -0.005 0.000 2.084 81 Q HA -0.262 3.972 4.340 -0.176 0.000 0.202 81 Q C 1.980 177.918 176.000 -0.102 0.000 0.978 81 Q CA 1.976 57.765 55.803 -0.023 0.000 0.844 81 Q CB -0.234 28.499 28.738 -0.009 0.000 0.898 81 Q HN 0.498 nan 8.270 nan 0.000 0.426 82 E N -0.821 119.299 120.200 -0.133 0.000 2.038 82 E HA -0.224 4.020 4.350 -0.176 0.000 0.195 82 E C 1.781 178.205 176.600 -0.295 0.000 1.000 82 E CA 1.252 57.542 56.400 -0.184 0.000 0.803 82 E CB -0.326 29.268 29.700 -0.176 0.000 0.750 82 E HN 0.424 nan 8.360 nan 0.000 0.448 83 A N 1.566 124.156 122.820 -0.383 0.000 1.908 83 A HA -0.244 3.970 4.320 -0.176 0.000 0.218 83 A C 2.154 179.302 177.584 -0.726 0.000 1.181 83 A CA 1.903 53.578 52.037 -0.604 0.000 0.627 83 A CB -0.621 17.992 19.000 -0.644 0.000 0.818 83 A HN 0.299 nan 8.150 nan 0.000 0.445 84 K N -0.133 119.876 120.400 -0.652 0.000 2.032 84 K HA -0.230 3.985 4.320 -0.176 0.000 0.209 84 K C 1.910 178.439 176.600 -0.118 0.000 1.048 84 K CA 1.919 58.017 56.287 -0.315 0.000 0.927 84 K CB -0.217 32.291 32.500 0.013 0.000 0.712 84 K HN 0.656 nan 8.250 nan 0.000 0.441 85 E N -0.022 120.098 120.200 -0.135 0.000 2.047 85 E HA -0.146 4.098 4.350 -0.176 0.000 0.191 85 E C 2.080 178.611 176.600 -0.115 0.000 0.987 85 E CA 1.296 57.645 56.400 -0.085 0.000 0.799 85 E CB 0.024 29.672 29.700 -0.087 0.000 0.752 85 E HN 0.094 nan 8.360 nan 0.000 0.449 86 V N 0.820 120.588 119.914 -0.244 0.000 2.255 86 V HA -0.281 3.734 4.120 -0.176 0.000 0.247 86 V C 2.018 177.958 176.094 -0.257 0.000 1.051 86 V CA 1.850 63.952 62.300 -0.331 0.000 1.018 86 V CB -0.645 30.838 31.823 -0.566 0.000 0.641 86 V HN 0.261 nan 8.190 nan 0.000 0.445 87 Y N 0.135 120.401 120.300 -0.055 0.000 2.293 87 Y HA -0.139 4.350 4.550 -0.102 0.000 0.291 87 Y C 2.628 178.691 175.900 0.270 0.000 1.137 87 Y CA 1.487 59.684 58.100 0.161 0.000 1.202 87 Y CB -0.576 38.040 38.460 0.261 0.000 0.990 87 Y HN 0.127 nan 8.280 nan 0.000 0.537 88 R N 0.654 121.323 120.500 0.280 0.000 2.073 88 R HA -0.215 4.020 4.340 -0.176 0.000 0.234 88 R C 2.237 178.645 176.300 0.180 0.000 1.134 88 R CA 1.921 58.159 56.100 0.230 0.000 0.952 88 R CB -0.251 30.131 30.300 0.137 0.000 0.850 88 R HN 0.461 nan 8.270 nan 0.000 0.433 89 E N -0.856 119.409 120.200 0.108 0.000 2.072 89 E HA -0.241 4.003 4.350 -0.176 0.000 0.190 89 E C 1.840 178.486 176.600 0.077 0.000 0.982 89 E CA 1.187 57.626 56.400 0.066 0.000 0.803 89 E CB -0.130 29.578 29.700 0.014 0.000 0.755 89 E HN 0.420 nan 8.360 nan 0.000 0.453 90 H N -0.694 118.341 119.070 -0.060 0.000 2.319 90 H HA -0.134 4.331 4.556 -0.153 0.000 0.299 90 H C 1.246 176.435 175.328 -0.231 0.000 1.092 90 H CA 2.078 58.006 56.048 -0.200 0.000 1.302 90 H CB -0.160 29.410 29.762 -0.318 0.000 1.373 90 H HN 0.177 nan 8.280 nan 0.000 0.497 91 F N -0.113 119.897 119.950 0.099 0.000 2.749 91 F HA 0.137 4.572 4.527 -0.154 0.000 0.300 91 F C 0.832 176.647 175.800 0.024 0.000 1.103 91 F CA 0.190 58.203 58.000 0.021 0.000 1.342 91 F CB 0.296 39.354 39.000 0.096 0.000 1.098 91 F HN 0.008 nan 8.300 nan 0.000 0.586 92 Q N 1.254 121.167 119.800 0.188 0.000 2.475 92 Q HA -0.261 3.973 4.340 -0.176 0.000 0.280 92 Q C -0.873 175.210 176.000 0.138 0.000 1.234 92 Q CA 1.394 57.270 55.803 0.123 0.000 0.873 92 Q CB -1.715 27.067 28.738 0.072 0.000 1.256 92 Q HN 0.616 nan 8.270 nan 0.000 0.475 93 D N -1.346 119.168 120.400 0.189 0.000 2.683 93 D HA 0.153 4.688 4.640 -0.176 0.000 0.246 93 D C -1.464 174.946 176.300 0.183 0.000 1.238 93 D CA -0.496 53.593 54.000 0.149 0.000 0.759 93 D CB 0.878 41.746 40.800 0.113 0.000 1.349 93 D HN -0.069 nan 8.370 nan 0.000 0.426 94 D N 2.685 123.171 120.400 0.144 0.000 2.943 94 D HA 0.087 4.622 4.640 -0.176 0.000 0.249 94 D C 0.813 177.213 176.300 0.168 0.000 1.231 94 D CA -0.013 54.094 54.000 0.178 0.000 0.979 94 D CB 0.631 41.521 40.800 0.149 0.000 1.053 94 D HN 0.160 nan 8.370 nan 0.000 0.504 95 V N 2.309 122.304 119.914 0.134 0.000 3.041 95 V HA 0.013 4.027 4.120 -0.176 0.000 0.260 95 V C 0.740 176.950 176.094 0.192 0.000 1.105 95 V CA 0.114 62.459 62.300 0.075 0.000 1.125 95 V CB -0.672 31.051 31.823 -0.167 0.000 0.730 95 V HN 0.250 nan 8.190 nan 0.000 0.479 96 F N 2.323 122.326 119.950 0.089 0.000 2.623 96 F HA 0.052 4.492 4.527 -0.146 0.000 0.386 96 F C 0.846 176.629 175.800 -0.028 0.000 1.068 96 F CA 0.181 58.231 58.000 0.084 0.000 1.265 96 F CB 0.019 39.138 39.000 0.197 0.000 1.026 96 F HN 0.181 nan 8.300 nan 0.000 0.568 97 N N 4.953 123.034 118.700 -1.033 0.000 3.254 97 N HA -0.058 4.577 4.740 -0.176 0.000 0.308 97 N C 1.275 176.136 175.510 -1.082 0.000 1.281 97 N CA 0.402 52.672 53.050 -1.301 0.000 1.212 97 N CB -0.512 36.764 38.487 -2.019 0.000 1.478 97 N HN 0.875 nan 8.380 nan 0.000 0.548 98 E N 0.999 120.790 120.200 -0.681 0.000 2.118 98 E HA -0.268 3.976 4.350 -0.176 0.000 0.195 98 E C 1.734 178.256 176.600 -0.131 0.000 0.992 98 E CA 0.904 57.174 56.400 -0.216 0.000 0.804 98 E CB 0.102 29.878 29.700 0.126 0.000 0.741 98 E HN 0.511 nan 8.360 nan 0.000 0.458 99 R N -0.194 120.191 120.500 -0.192 0.000 2.073 99 R HA -0.114 4.121 4.340 -0.176 0.000 0.234 99 R C 2.410 178.637 176.300 -0.121 0.000 1.134 99 R CA 1.695 57.729 56.100 -0.110 0.000 0.952 99 R CB -0.640 29.596 30.300 -0.108 0.000 0.850 99 R HN 0.263 nan 8.270 nan 0.000 0.433 100 G N -0.171 108.414 108.800 -0.359 0.000 2.418 100 G HA2 -0.267 3.588 3.960 -0.176 0.000 0.217 100 G HA3 -0.267 3.588 3.960 -0.176 0.000 0.217 100 G C 0.981 175.818 174.900 -0.105 0.000 1.158 100 G CA 0.710 45.623 45.100 -0.312 0.000 0.771 100 G HN 0.471 nan 8.290 nan 0.000 0.545 101 W N 0.877 122.085 121.300 -0.153 0.000 2.381 101 W HA 0.047 4.610 4.660 -0.161 0.000 0.301 101 W C 2.601 179.166 176.519 0.077 0.000 1.205 101 W CA 0.538 57.882 57.345 -0.002 0.000 1.285 101 W CB -0.062 29.340 29.460 -0.097 0.000 1.133 101 W HN 0.093 nan 8.180 nan 0.000 0.521 102 N N -0.393 118.460 118.700 0.255 0.000 2.166 102 N HA -0.246 4.389 4.740 -0.176 0.000 0.186 102 N C 1.462 177.078 175.510 0.178 0.000 1.019 102 N CA 1.498 54.664 53.050 0.193 0.000 0.856 102 N CB -0.782 37.788 38.487 0.137 0.000 0.993 102 N HN 0.248 nan 8.380 nan 0.000 0.426 103 Y N 1.760 122.099 120.300 0.066 0.000 2.165 103 Y HA -0.105 4.339 4.550 -0.178 0.000 0.286 103 Y C 2.226 178.174 175.900 0.081 0.000 1.155 103 Y CA 1.389 59.518 58.100 0.049 0.000 1.164 103 Y CB -0.403 38.083 38.460 0.043 0.000 0.978 103 Y HN -0.021 nan 8.280 nan 0.000 0.513 104 I N -0.645 120.017 120.570 0.153 0.000 2.315 104 I HA -0.255 3.809 4.170 -0.176 0.000 0.248 104 I C 2.258 178.455 176.117 0.133 0.000 1.117 104 I CA 1.022 62.418 61.300 0.160 0.000 1.404 104 I CB -0.432 37.696 38.000 0.214 0.000 1.071 104 I HN 0.314 nan 8.210 nan 0.000 0.419 105 L N 0.828 122.141 121.223 0.150 0.000 2.017 105 L HA -0.180 4.055 4.340 -0.176 0.000 0.208 105 L C 2.462 179.350 176.870 0.030 0.000 1.073 105 L CA 1.945 56.860 54.840 0.124 0.000 0.745 105 L CB -0.715 41.427 42.059 0.139 0.000 0.894 105 L HN 0.164 nan 8.230 nan 0.000 0.432 106 E N -0.275 119.904 120.200 -0.035 0.000 2.072 106 E HA -0.225 4.020 4.350 -0.176 0.000 0.190 106 E C 2.158 178.623 176.600 -0.225 0.000 0.982 106 E CA 1.130 57.471 56.400 -0.097 0.000 0.803 106 E CB -0.128 29.526 29.700 -0.077 0.000 0.755 106 E HN 0.376 nan 8.360 nan 0.000 0.453 107 K N 0.103 120.240 120.400 -0.439 0.000 2.116 107 K HA -0.069 4.146 4.320 -0.176 0.000 0.203 107 K C 0.782 176.908 176.600 -0.789 0.000 1.052 107 K CA 0.968 56.805 56.287 -0.750 0.000 0.952 107 K CB 0.020 31.728 32.500 -1.320 0.000 0.729 107 K HN 0.058 nan 8.250 nan 0.000 0.446 108 Y N 0.298 120.509 120.300 -0.149 0.000 2.706 108 Y HA 0.235 4.678 4.550 -0.177 0.000 0.255 108 Y C -0.483 175.427 175.900 0.017 0.000 1.163 108 Y CA -0.672 57.384 58.100 -0.074 0.000 1.174 108 Y CB 0.172 38.613 38.460 -0.032 0.000 1.200 108 Y HN 0.130 nan 8.280 nan 0.000 0.544 109 D N 1.053 121.512 120.400 0.099 0.000 2.701 109 D HA -0.203 4.332 4.640 -0.176 0.000 0.235 109 D C 1.372 177.857 176.300 0.310 0.000 1.155 109 D CA 1.547 55.640 54.000 0.154 0.000 0.649 109 D CB -1.044 39.817 40.800 0.102 0.000 1.050 109 D HN 0.755 nan 8.370 nan 0.000 0.425 110 G N -0.474 108.484 108.800 0.263 0.000 2.168 110 G HA2 -0.353 3.501 3.960 -0.176 0.000 0.263 110 G HA3 -0.353 3.501 3.960 -0.176 0.000 0.263 110 G C 0.118 175.161 174.900 0.238 0.000 0.977 110 G CA 0.471 45.717 45.100 0.243 0.000 0.659 110 G HN 0.704 nan 8.290 nan 0.000 0.533 111 H N -0.311 118.852 119.070 0.157 0.000 2.580 111 H HA 0.556 5.007 4.556 -0.175 0.000 0.322 111 H C 1.037 176.413 175.328 0.081 0.000 1.082 111 H CA -0.580 55.540 56.048 0.119 0.000 1.383 111 H CB 0.796 30.598 29.762 0.066 0.000 1.450 111 H HN 0.235 nan 8.280 nan 0.000 0.505 112 L N 6.030 127.371 121.223 0.197 0.000 2.500 112 L HA 0.138 4.373 4.340 -0.176 0.000 0.272 112 L C -1.702 175.158 176.870 -0.018 0.000 1.149 112 L CA -1.573 53.334 54.840 0.113 0.000 0.897 112 L CB 0.362 42.542 42.059 0.203 0.000 1.178 112 L HN 0.498 nan 8.230 nan 0.000 0.473 113 P HA 0.234 nan 4.420 nan 0.000 0.237 113 P C -0.435 176.764 177.300 -0.170 0.000 1.788 113 P CA 0.387 63.250 63.100 -0.395 0.000 1.061 113 P CB 0.168 31.494 31.700 -0.624 0.000 1.967 114 I N 0.534 121.105 120.570 0.001 0.000 2.865 114 I HA 0.350 4.415 4.170 -0.176 0.000 0.302 114 I C -0.139 176.101 176.117 0.204 0.000 1.140 114 I CA -1.050 60.304 61.300 0.089 0.000 1.021 114 I CB 3.577 41.637 38.000 0.099 0.000 1.233 114 I HN 0.047 nan 8.210 nan 0.000 0.427 115 E N 4.420 124.726 120.200 0.176 0.000 2.199 115 E HA 0.600 4.845 4.350 -0.176 0.000 0.265 115 E C -1.946 174.784 176.600 0.217 0.000 0.882 115 E CA -0.554 55.965 56.400 0.199 0.000 0.759 115 E CB 2.097 31.877 29.700 0.134 0.000 1.148 115 E HN 0.305 nan 8.360 nan 0.000 0.412 116 V N 4.832 124.901 119.914 0.259 0.000 2.448 116 V HA 0.408 4.422 4.120 -0.176 0.000 0.295 116 V C -0.382 175.832 176.094 0.200 0.000 1.025 116 V CA -0.805 61.620 62.300 0.208 0.000 0.859 116 V CB 1.634 33.539 31.823 0.138 0.000 0.988 116 V HN 0.651 nan 8.190 nan 0.000 0.431 117 K N 3.091 123.606 120.400 0.192 0.000 2.207 117 K HA 0.914 5.129 4.320 -0.176 0.000 0.255 117 K C -0.556 176.152 176.600 0.180 0.000 0.941 117 K CA -0.489 55.902 56.287 0.173 0.000 0.825 117 K CB 2.453 35.037 32.500 0.140 0.000 1.119 117 K HN 0.842 nan 8.250 nan 0.000 0.430 118 A N 1.180 124.093 122.820 0.156 0.000 2.606 118 A HA 0.530 4.744 4.320 -0.176 0.000 0.293 118 A C -0.693 176.904 177.584 0.022 0.000 1.082 118 A CA -0.869 51.223 52.037 0.091 0.000 0.685 118 A CB 0.906 20.026 19.000 0.200 0.000 1.284 118 A HN 0.486 nan 8.150 nan 0.000 0.408 119 V N -1.315 118.496 119.914 -0.171 0.000 3.051 119 V HA 0.532 4.546 4.120 -0.176 0.000 0.306 119 V C -2.576 173.551 176.094 0.054 0.000 1.083 119 V CA -1.719 60.516 62.300 -0.109 0.000 1.104 119 V CB -0.067 31.632 31.823 -0.206 0.000 1.027 119 V HN 0.659 nan 8.190 nan 0.000 0.483 120 P HA 0.096 nan 4.420 nan 0.000 0.266 120 P C -0.216 176.952 177.300 -0.220 0.000 1.195 120 P CA 0.141 63.053 63.100 -0.313 0.000 0.768 120 P CB 0.219 31.738 31.700 -0.302 0.000 0.838 121 E N 1.875 121.815 120.200 -0.433 0.000 2.452 121 E HA 0.112 4.357 4.350 -0.176 0.000 0.261 121 E C 1.485 178.028 176.600 -0.094 0.000 0.987 121 E CA 1.387 57.756 56.400 -0.052 0.000 0.926 121 E CB -0.030 29.753 29.700 0.138 0.000 0.934 121 E HN 0.816 nan 8.360 nan 0.000 0.452 122 G N 2.863 111.660 108.800 -0.005 0.000 2.217 122 G HA2 -0.287 3.567 3.960 -0.176 0.000 0.246 122 G HA3 -0.287 3.567 3.960 -0.176 0.000 0.246 122 G C 0.471 175.348 174.900 -0.038 0.000 0.990 122 G CA 0.224 45.273 45.100 -0.086 0.000 0.627 122 G HN 0.475 nan 8.290 nan 0.000 0.522 123 S N -0.091 115.622 115.700 0.022 0.000 2.552 123 S HA 0.371 4.735 4.470 -0.176 0.000 0.289 123 S C 0.536 175.143 174.600 0.012 0.000 1.304 123 S CA 0.242 58.453 58.200 0.019 0.000 1.063 123 S CB 1.750 64.964 63.200 0.022 0.000 0.848 123 S HN 0.788 nan 8.310 nan 0.000 0.499 124 V N 5.696 125.592 119.914 -0.030 0.000 2.311 124 V HA 0.346 4.360 4.120 -0.176 0.000 0.275 124 V C -0.245 175.745 176.094 -0.173 0.000 1.022 124 V CA -0.460 61.814 62.300 -0.044 0.000 0.830 124 V CB 0.312 32.129 31.823 -0.011 0.000 1.012 124 V HN 0.634 nan 8.190 nan 0.000 0.452 125 I N 6.507 126.952 120.570 -0.209 0.000 2.530 125 I HA 0.520 4.585 4.170 -0.176 0.000 0.297 125 I C -2.483 173.501 176.117 -0.221 0.000 1.011 125 I CA -2.829 58.211 61.300 -0.433 0.000 1.107 125 I CB 1.991 39.751 38.000 -0.401 0.000 1.285 125 I HN 0.313 nan 8.210 nan 0.000 0.436 126 P HA 0.156 nan 4.420 nan 0.000 0.269 126 P C -0.127 177.157 177.300 -0.027 0.000 1.215 126 P CA -0.421 62.654 63.100 -0.041 0.000 0.780 126 P CB 0.478 32.201 31.700 0.038 0.000 0.898 127 R N 1.546 122.056 120.500 0.017 0.000 2.734 127 R HA 0.243 4.477 4.340 -0.176 0.000 0.266 127 R C 1.396 177.703 176.300 0.012 0.000 1.044 127 R CA 1.121 57.235 56.100 0.024 0.000 1.128 127 R CB -0.941 29.385 30.300 0.043 0.000 1.010 127 R HN 0.915 nan 8.270 nan 0.000 0.461 128 G N 1.514 110.318 108.800 0.006 0.000 2.136 128 G HA2 -0.288 3.567 3.960 -0.176 0.000 0.242 128 G HA3 -0.288 3.567 3.960 -0.176 0.000 0.242 128 G C -0.177 174.720 174.900 -0.006 0.000 0.989 128 G CA 0.250 45.353 45.100 0.005 0.000 0.682 128 G HN 0.619 nan 8.290 nan 0.000 0.522 129 N N -1.349 117.341 118.700 -0.017 0.000 2.384 129 N HA 0.561 5.196 4.740 -0.176 0.000 0.301 129 N C -0.052 175.442 175.510 -0.028 0.000 1.133 129 N CA -0.382 52.645 53.050 -0.038 0.000 0.853 129 N CB 2.573 41.019 38.487 -0.069 0.000 1.241 129 N HN 0.290 nan 8.380 nan 0.000 0.502 130 V N 3.118 123.002 119.914 -0.050 0.000 2.529 130 V HA 0.091 4.106 4.120 -0.176 0.000 0.292 130 V C 0.492 176.547 176.094 -0.065 0.000 1.028 130 V CA 0.499 62.789 62.300 -0.016 0.000 1.074 130 V CB -0.273 31.506 31.823 -0.074 0.000 0.958 130 V HN 0.632 nan 8.190 nan 0.000 0.481 131 L N 6.701 127.886 121.223 -0.063 0.000 2.388 131 L HA 0.390 4.624 4.340 -0.176 0.000 0.209 131 L C 0.209 176.930 176.870 -0.250 0.000 1.061 131 L CA 0.372 55.064 54.840 -0.247 0.000 0.834 131 L CB 0.036 42.016 42.059 -0.133 0.000 1.029 131 L HN 0.769 nan 8.230 nan 0.000 0.473 132 F N -1.478 118.427 119.950 -0.075 0.000 2.678 132 F HA 0.618 5.039 4.527 -0.177 0.000 0.308 132 F C -0.729 175.105 175.800 0.057 0.000 1.118 132 F CA -1.151 56.828 58.000 -0.035 0.000 0.959 132 F CB 0.949 39.949 39.000 0.000 0.000 1.305 132 F HN -0.173 nan 8.300 nan 0.000 0.443 133 T N -0.179 114.551 114.554 0.293 0.000 2.916 133 T HA 0.877 5.121 4.350 -0.176 0.000 0.292 133 T C -1.548 173.238 174.700 0.144 0.000 1.055 133 T CA -0.882 61.240 62.100 0.037 0.000 1.009 133 T CB 1.739 70.482 68.868 -0.208 0.000 1.118 133 T HN 0.898 nan 8.240 nan 0.000 0.497 134 V N 1.916 121.828 119.914 -0.002 0.000 2.760 134 V HA 0.765 4.779 4.120 -0.176 0.000 0.309 134 V C -0.778 175.341 176.094 0.041 0.000 1.077 134 V CA -0.854 61.526 62.300 0.132 0.000 0.910 134 V CB 1.656 33.692 31.823 0.354 0.000 1.008 134 V HN 1.201 nan 8.190 nan 0.000 0.424 135 E N 2.832 123.104 120.200 0.119 0.000 2.392 135 E HA 0.414 4.659 4.350 -0.176 0.000 0.279 135 E C -1.567 175.092 176.600 0.098 0.000 0.964 135 E CA -1.008 55.486 56.400 0.157 0.000 0.777 135 E CB 2.006 31.887 29.700 0.303 0.000 1.249 135 E HN 0.628 nan 8.360 nan 0.000 0.449 136 N N 1.038 119.767 118.700 0.049 0.000 2.525 136 N HA 0.038 4.673 4.740 -0.176 0.000 0.271 136 N C 0.475 175.988 175.510 0.004 0.000 1.194 136 N CA 0.072 53.102 53.050 -0.034 0.000 0.964 136 N CB 1.359 39.777 38.487 -0.115 0.000 1.126 136 N HN 0.685 nan 8.380 nan 0.000 0.452 137 T N -3.829 110.704 114.554 -0.035 0.000 3.054 137 T HA 0.077 4.322 4.350 -0.176 0.000 0.255 137 T C -0.164 174.540 174.700 0.007 0.000 1.035 137 T CA -0.210 61.883 62.100 -0.012 0.000 0.941 137 T CB -0.002 68.838 68.868 -0.048 0.000 1.026 137 T HN 0.577 nan 8.240 nan 0.000 0.533 138 D N 1.520 121.924 120.400 0.007 0.000 2.696 138 D HA 0.283 4.817 4.640 -0.176 0.000 0.251 138 D C -1.999 174.342 176.300 0.067 0.000 1.188 138 D CA -2.213 51.847 54.000 0.100 0.000 0.876 138 D CB 2.933 43.872 40.800 0.233 0.000 1.334 138 D HN -0.163 nan 8.370 nan 0.000 0.540 139 P HA -0.164 nan 4.420 nan 0.000 0.217 139 P C 0.805 178.176 177.300 0.119 0.000 1.148 139 P CA 0.965 64.113 63.100 0.079 0.000 0.828 139 P CB 0.600 32.337 31.700 0.060 0.000 0.783 140 E N -0.742 119.492 120.200 0.056 0.000 2.338 140 E HA -0.077 4.168 4.350 -0.176 0.000 0.197 140 E C 1.165 177.742 176.600 -0.037 0.000 1.007 140 E CA 0.667 57.060 56.400 -0.012 0.000 0.849 140 E CB -0.627 28.813 29.700 -0.433 0.000 0.774 140 E HN 0.329 nan 8.360 nan 0.000 0.506 141 C N 1.744 120.935 119.300 -0.180 0.000 2.404 141 C HA 0.141 4.496 4.460 -0.176 0.000 0.325 141 C C 1.804 176.328 174.990 -0.777 0.000 1.363 141 C CA -1.024 57.573 59.018 -0.701 0.000 1.775 141 C CB -2.277 25.126 27.740 -0.561 0.000 2.254 141 C HN 0.464 nan 8.230 nan 0.000 0.568 142 Y N 0.019 120.122 120.300 -0.328 0.000 2.256 142 Y HA -0.193 4.253 4.550 -0.174 0.000 0.288 142 Y C 2.186 177.923 175.900 -0.272 0.000 1.155 142 Y CA 1.491 59.443 58.100 -0.247 0.000 1.203 142 Y CB -0.940 37.426 38.460 -0.157 0.000 0.980 142 Y HN 0.635 nan 8.280 nan 0.000 0.530 143 W N 0.326 121.078 121.300 -0.912 0.000 2.678 143 W HA 0.049 4.603 4.660 -0.176 0.000 0.256 143 W C 1.251 177.731 176.519 -0.065 0.000 1.280 143 W CA 0.245 57.362 57.345 -0.379 0.000 1.345 143 W CB -0.912 28.304 29.460 -0.407 0.000 1.118 143 W HN 0.258 nan 8.180 nan 0.000 0.629 144 L N 2.616 123.236 121.223 -1.004 0.000 2.156 144 L HA -0.060 4.175 4.340 -0.176 0.000 0.208 144 L C 2.382 179.189 176.870 -0.106 0.000 1.095 144 L CA 2.358 56.747 54.840 -0.751 0.000 0.770 144 L CB -1.003 40.360 42.059 -1.160 0.000 0.914 144 L HN -0.172 nan 8.230 nan 0.000 0.439 145 T N 0.206 114.723 114.554 -0.062 0.000 2.635 145 T HA -0.205 4.039 4.350 -0.176 0.000 0.267 145 T C 1.570 176.460 174.700 0.318 0.000 1.040 145 T CA 2.174 64.353 62.100 0.132 0.000 1.156 145 T CB -0.353 68.589 68.868 0.124 0.000 0.863 145 T HN 0.342 nan 8.240 nan 0.000 0.430 146 N N -0.182 118.744 118.700 0.376 0.000 2.412 146 N HA 0.056 4.691 4.740 -0.176 0.000 0.184 146 N C 1.169 176.909 175.510 0.383 0.000 1.101 146 N CA -0.009 53.311 53.050 0.450 0.000 0.881 146 N CB -0.123 38.666 38.487 0.503 0.000 0.969 146 N HN 0.475 nan 8.380 nan 0.000 0.459 147 W N 2.006 123.459 121.300 0.256 0.000 2.358 147 W HA -0.059 4.491 4.660 -0.184 0.000 0.303 147 W C 1.051 177.683 176.519 0.189 0.000 1.208 147 W CA 0.972 58.487 57.345 0.284 0.000 1.274 147 W CB -0.179 29.543 29.460 0.436 0.000 1.138 147 W HN 0.063 nan 8.180 nan 0.000 0.515 148 I N -0.647 120.198 120.570 0.459 0.000 3.646 148 I HA 0.029 4.094 4.170 -0.176 0.000 0.301 148 I C 1.883 177.979 176.117 -0.036 0.000 1.276 148 I CA 0.846 62.300 61.300 0.256 0.000 1.254 148 I CB -0.758 37.353 38.000 0.185 0.000 1.020 148 I HN -0.009 nan 8.210 nan 0.000 0.473 149 E N 2.231 122.328 120.200 -0.171 0.000 2.038 149 E HA -0.233 4.012 4.350 -0.176 0.000 0.195 149 E C 1.807 178.237 176.600 -0.284 0.000 1.000 149 E CA 2.571 58.591 56.400 -0.633 0.000 0.803 149 E CB -0.101 29.333 29.700 -0.443 0.000 0.750 149 E HN 0.554 nan 8.360 nan 0.000 0.448 150 T N 1.652 116.156 114.554 -0.084 0.000 2.635 150 T HA -0.220 4.025 4.350 -0.176 0.000 0.267 150 T C 1.947 176.658 174.700 0.018 0.000 1.040 150 T CA 1.623 63.726 62.100 0.004 0.000 1.156 150 T CB -0.382 68.495 68.868 0.016 0.000 0.863 150 T HN 0.281 nan 8.240 nan 0.000 0.430 151 I N 0.246 120.818 120.570 0.003 0.000 2.315 151 I HA -0.081 3.983 4.170 -0.176 0.000 0.248 151 I C 2.005 178.107 176.117 -0.025 0.000 1.117 151 I CA 1.170 62.463 61.300 -0.012 0.000 1.404 151 I CB -0.027 37.973 38.000 -0.000 0.000 1.071 151 I HN 0.223 nan 8.210 nan 0.000 0.419 152 L N -0.593 120.597 121.223 -0.054 0.000 2.109 152 L HA -0.131 4.104 4.340 -0.176 0.000 0.207 152 L C 2.406 179.327 176.870 0.086 0.000 1.086 152 L CA 0.562 55.367 54.840 -0.059 0.000 0.760 152 L CB -0.454 41.562 42.059 -0.072 0.000 0.910 152 L HN 0.053 nan 8.230 nan 0.000 0.437 153 V N -0.241 119.762 119.914 0.149 0.000 2.720 153 V HA -0.262 3.753 4.120 -0.176 0.000 0.256 153 V C 2.217 178.595 176.094 0.472 0.000 1.082 153 V CA 1.377 63.916 62.300 0.397 0.000 1.101 153 V CB -0.530 31.496 31.823 0.338 0.000 0.693 153 V HN 0.524 nan 8.190 nan 0.000 0.479 154 Q N 0.162 120.133 119.800 0.285 0.000 2.541 154 Q HA -0.119 4.115 4.340 -0.176 0.000 0.215 154 Q C 2.228 178.219 176.000 -0.014 0.000 0.977 154 Q CA 1.222 57.155 55.803 0.217 0.000 0.934 154 Q CB -0.209 28.586 28.738 0.095 0.000 0.988 154 Q HN 0.838 nan 8.270 nan 0.000 0.521 155 S N 0.315 116.035 115.700 0.033 0.000 2.507 155 S HA -0.125 4.239 4.470 -0.176 0.000 0.235 155 S C 1.582 176.167 174.600 -0.025 0.000 0.988 155 S CA 0.255 58.391 58.200 -0.106 0.000 0.944 155 S CB -0.697 62.386 63.200 -0.196 0.000 0.762 155 S HN 0.695 nan 8.310 nan 0.000 0.526 156 W N 0.914 122.340 121.300 0.210 0.000 2.342 156 W HA -0.236 4.316 4.660 -0.180 0.000 0.297 156 W C 1.762 178.403 176.519 0.203 0.000 1.213 156 W CA 0.855 58.383 57.345 0.305 0.000 1.251 156 W CB -1.129 28.530 29.460 0.331 0.000 1.136 156 W HN 0.361 nan 8.180 nan 0.000 0.526 157 Y N 4.141 123.662 120.300 -1.298 0.000 2.089 157 Y HA -0.128 4.319 4.550 -0.173 0.000 0.282 157 Y C -0.076 175.520 175.900 -0.507 0.000 1.139 157 Y CA 2.224 59.508 58.100 -1.360 0.000 1.123 157 Y CB -1.948 35.702 38.460 -1.349 0.000 0.980 157 Y HN -0.219 nan 8.280 nan 0.000 0.493 158 P HA -0.168 nan 4.420 nan 0.000 0.218 158 P C 1.827 179.019 177.300 -0.181 0.000 1.149 158 P CA 1.911 64.780 63.100 -0.386 0.000 0.817 158 P CB -0.129 31.368 31.700 -0.338 0.000 0.785 159 I N -0.104 120.386 120.570 -0.134 0.000 2.179 159 I HA -0.213 3.851 4.170 -0.176 0.000 0.242 159 I C 2.351 178.476 176.117 0.013 0.000 1.088 159 I CA 1.872 63.176 61.300 0.006 0.000 1.357 159 I CB -1.156 36.936 38.000 0.153 0.000 1.051 159 I HN -0.006 nan 8.210 nan 0.000 0.409 160 T N 0.275 114.835 114.554 0.010 0.000 2.777 160 T HA -0.113 4.132 4.350 -0.176 0.000 0.266 160 T C 2.007 176.657 174.700 -0.082 0.000 1.040 160 T CA 1.170 63.279 62.100 0.016 0.000 1.141 160 T CB -0.280 68.719 68.868 0.219 0.000 0.868 160 T HN 0.085 nan 8.240 nan 0.000 0.444 161 V N 1.817 121.592 119.914 -0.230 0.000 2.261 161 V HA -0.183 3.832 4.120 -0.176 0.000 0.246 161 V C 2.927 178.971 176.094 -0.084 0.000 1.047 161 V CA 1.789 63.959 62.300 -0.217 0.000 1.015 161 V CB -1.247 30.314 31.823 -0.436 0.000 0.642 161 V HN 0.532 nan 8.190 nan 0.000 0.446 162 A N -0.431 122.338 122.820 -0.086 0.000 1.908 162 A HA -0.246 3.968 4.320 -0.176 0.000 0.218 162 A C 2.388 179.963 177.584 -0.015 0.000 1.181 162 A CA 2.643 54.644 52.037 -0.060 0.000 0.627 162 A CB -0.965 17.992 19.000 -0.073 0.000 0.818 162 A HN 0.526 nan 8.150 nan 0.000 0.445 163 T N -0.096 114.463 114.554 0.008 0.000 2.737 163 T HA -0.133 4.111 4.350 -0.176 0.000 0.265 163 T C 1.963 176.737 174.700 0.123 0.000 1.038 163 T CA 1.609 63.741 62.100 0.055 0.000 1.144 163 T CB -0.418 68.475 68.868 0.041 0.000 0.866 163 T HN 0.665 nan 8.240 nan 0.000 0.434 164 N N 0.801 119.561 118.700 0.099 0.000 2.188 164 N HA -0.078 4.557 4.740 -0.176 0.000 0.184 164 N C 2.005 177.627 175.510 0.185 0.000 1.018 164 N CA 1.477 54.654 53.050 0.213 0.000 0.858 164 N CB -0.382 38.181 38.487 0.127 0.000 0.989 164 N HN 0.208 nan 8.380 nan 0.000 0.426 165 S N -0.080 115.712 115.700 0.153 0.000 2.368 165 S HA -0.114 4.251 4.470 -0.176 0.000 0.225 165 S C 2.013 176.766 174.600 0.255 0.000 1.030 165 S CA 1.090 59.437 58.200 0.246 0.000 0.999 165 S CB -0.360 63.017 63.200 0.294 0.000 0.844 165 S HN 0.426 nan 8.310 nan 0.000 0.459 166 R N 0.405 120.974 120.500 0.115 0.000 2.096 166 R HA -0.033 4.201 4.340 -0.176 0.000 0.235 166 R C 2.047 178.389 176.300 0.070 0.000 1.127 166 R CA 1.498 57.616 56.100 0.029 0.000 0.968 166 R CB -0.168 30.119 30.300 -0.022 0.000 0.861 166 R HN 0.344 nan 8.270 nan 0.000 0.440 167 E N 0.587 120.858 120.200 0.118 0.000 2.150 167 E HA -0.192 4.053 4.350 -0.176 0.000 0.193 167 E C 1.909 178.558 176.600 0.081 0.000 0.985 167 E CA 1.149 57.605 56.400 0.093 0.000 0.814 167 E CB 0.002 29.772 29.700 0.118 0.000 0.752 167 E HN 0.535 nan 8.360 nan 0.000 0.466 168 Q N 0.270 120.144 119.800 0.124 0.000 2.172 168 Q HA -0.068 4.167 4.340 -0.176 0.000 0.200 168 Q C 2.134 178.240 176.000 0.177 0.000 0.964 168 Q CA 0.926 56.791 55.803 0.104 0.000 0.855 168 Q CB -0.007 28.784 28.738 0.088 0.000 0.918 168 Q HN 0.077 nan 8.270 nan 0.000 0.444 169 K N 1.168 121.728 120.400 0.266 0.000 2.097 169 K HA -0.153 4.062 4.320 -0.176 0.000 0.206 169 K C 1.720 178.369 176.600 0.081 0.000 1.049 169 K CA 1.080 57.500 56.287 0.221 0.000 0.933 169 K CB 0.187 32.601 32.500 -0.143 0.000 0.717 169 K HN 0.011 nan 8.250 nan 0.000 0.442 170 K N 0.446 120.876 120.400 0.050 0.000 2.057 170 K HA -0.106 4.109 4.320 -0.176 0.000 0.207 170 K C 2.090 178.730 176.600 0.067 0.000 1.049 170 K CA 1.543 57.850 56.287 0.034 0.000 0.931 170 K CB -0.128 32.385 32.500 0.022 0.000 0.714 170 K HN 0.176 nan 8.250 nan 0.000 0.440 171 I N 1.159 121.776 120.570 0.078 0.000 2.179 171 I HA -0.304 3.760 4.170 -0.176 0.000 0.242 171 I C 2.236 178.457 176.117 0.174 0.000 1.088 171 I CA 1.271 62.641 61.300 0.116 0.000 1.357 171 I CB -0.275 37.734 38.000 0.015 0.000 1.051 171 I HN 0.122 nan 8.210 nan 0.000 0.409 172 L N 0.437 121.730 121.223 0.115 0.000 2.046 172 L HA -0.193 4.042 4.340 -0.176 0.000 0.208 172 L C 2.857 179.820 176.870 0.154 0.000 1.077 172 L CA 1.321 56.248 54.840 0.144 0.000 0.747 172 L CB -0.695 41.472 42.059 0.181 0.000 0.896 172 L HN 0.239 nan 8.230 nan 0.000 0.432 173 A N 0.125 123.009 122.820 0.107 0.000 1.877 173 A HA -0.272 3.943 4.320 -0.176 0.000 0.216 173 A C 2.389 180.001 177.584 0.047 0.000 1.186 173 A CA 2.073 54.145 52.037 0.058 0.000 0.620 173 A CB -0.497 18.512 19.000 0.014 0.000 0.822 173 A HN 0.340 nan 8.150 nan 0.000 0.443 174 K N -1.652 118.780 120.400 0.054 0.000 2.009 174 K HA -0.214 4.001 4.320 -0.176 0.000 0.210 174 K C 1.831 178.369 176.600 -0.104 0.000 1.049 174 K CA 2.048 58.318 56.287 -0.028 0.000 0.929 174 K CB -0.382 32.100 32.500 -0.031 0.000 0.714 174 K HN 0.517 nan 8.250 nan 0.000 0.440 175 Y N 0.563 120.849 120.300 -0.024 0.000 2.314 175 Y HA -0.052 4.393 4.550 -0.176 0.000 0.293 175 Y C 1.212 177.075 175.900 -0.061 0.000 1.129 175 Y CA 0.119 58.193 58.100 -0.044 0.000 1.201 175 Y CB -0.125 38.322 38.460 -0.022 0.000 0.999 175 Y HN 0.125 nan 8.280 nan 0.000 0.541 179 T N -1.201 113.153 114.554 -0.334 0.000 3.065 179 T HA 0.100 4.344 4.350 -0.176 0.000 0.252 179 T C 1.508 176.089 174.700 -0.197 0.000 1.099 179 T CA 0.999 62.715 62.100 -0.639 0.000 1.063 179 T CB 0.418 68.822 68.868 -0.773 0.000 0.948 179 T HN 0.117 nan 8.240 nan 0.000 0.506 180 S N -0.689 114.967 115.700 -0.073 0.000 2.651 180 S HA 0.518 4.882 4.470 -0.176 0.000 0.259 180 S C 1.833 176.442 174.600 0.015 0.000 1.073 180 S CA 0.571 58.773 58.200 0.005 0.000 1.090 180 S CB 0.011 63.220 63.200 0.014 0.000 1.042 180 S HN 1.183 nan 8.310 nan 0.000 0.581 181 G N 1.913 110.713 108.800 -0.001 0.000 2.176 181 G HA2 -0.231 3.624 3.960 -0.176 0.000 0.253 181 G HA3 -0.231 3.624 3.960 -0.176 0.000 0.253 181 G C -0.199 174.702 174.900 0.003 0.000 0.979 181 G CA 0.381 45.484 45.100 0.004 0.000 0.641 181 G HN 1.188 nan 8.290 nan 0.000 0.530 182 N N -1.754 116.949 118.700 0.004 0.000 3.039 182 N HA 0.626 5.261 4.740 -0.176 0.000 0.257 182 N C 0.080 175.597 175.510 0.011 0.000 1.497 182 N CA -1.006 52.048 53.050 0.006 0.000 0.861 182 N CB 0.349 38.842 38.487 0.010 0.000 1.479 182 N HN 0.033 nan 8.380 nan 0.000 0.547 183 L N -0.602 120.627 121.223 0.010 0.000 2.965 183 L HA 0.399 4.633 4.340 -0.176 0.000 0.254 183 L C -0.734 176.154 176.870 0.030 0.000 1.220 183 L CA -0.468 54.381 54.840 0.016 0.000 1.023 183 L CB -0.529 41.528 42.059 -0.004 0.000 1.355 183 L HN 0.500 nan 8.230 nan 0.000 0.545 184 D N 1.582 122.003 120.400 0.037 0.000 2.531 184 D HA 0.238 4.772 4.640 -0.176 0.000 0.239 184 D C 1.361 177.719 176.300 0.095 0.000 1.144 184 D CA 1.476 55.508 54.000 0.054 0.000 0.869 184 D CB 0.796 41.620 40.800 0.039 0.000 1.160 184 D HN 0.341 nan 8.370 nan 0.000 0.484 185 G N 1.837 110.733 108.800 0.159 0.000 2.155 185 G HA2 -0.346 3.508 3.960 -0.176 0.000 0.257 185 G HA3 -0.346 3.508 3.960 -0.176 0.000 0.257 185 G C 1.006 176.058 174.900 0.254 0.000 0.983 185 G CA 0.525 45.813 45.100 0.313 0.000 0.676 185 G HN 0.519 nan 8.290 nan 0.000 0.528 186 L N 1.472 122.765 121.223 0.116 0.000 2.042 186 L HA -0.013 4.222 4.340 -0.176 0.000 0.210 186 L C 2.695 179.619 176.870 0.089 0.000 1.076 186 L CA 3.015 57.914 54.840 0.098 0.000 0.749 186 L CB -0.363 41.703 42.059 0.012 0.000 0.893 186 L HN 0.545 nan 8.230 nan 0.000 0.432 187 E N -1.507 118.608 120.200 -0.142 0.000 2.515 187 E HA -0.244 4.001 4.350 -0.176 0.000 0.201 187 E C 0.765 177.268 176.600 -0.161 0.000 1.071 187 E CA 1.135 57.353 56.400 -0.304 0.000 0.880 187 E CB -0.555 28.805 29.700 -0.568 0.000 0.828 187 E HN 0.691 nan 8.360 nan 0.000 0.540 188 Y N 0.284 120.751 120.300 0.280 0.000 2.557 188 Y HA 0.287 4.732 4.550 -0.176 0.000 0.247 188 Y C 1.587 177.645 175.900 0.264 0.000 1.164 188 Y CA -0.476 57.809 58.100 0.307 0.000 1.218 188 Y CB 0.695 39.248 38.460 0.154 0.000 1.210 188 Y HN -0.127 nan 8.280 nan 0.000 0.529 189 K N 0.259 120.881 120.400 0.370 0.000 2.296 189 K HA 0.111 4.325 4.320 -0.176 0.000 0.200 189 K C -0.076 176.576 176.600 0.086 0.000 1.048 189 K CA 0.434 56.873 56.287 0.254 0.000 0.966 189 K CB 0.350 33.039 32.500 0.316 0.000 0.754 189 K HN 0.163 nan 8.250 nan 0.000 0.466 190 L N 1.484 122.542 121.223 -0.275 0.000 2.377 190 L HA 0.279 4.513 4.340 -0.176 0.000 0.270 190 L C -1.093 175.552 176.870 -0.376 0.000 0.991 190 L CA -0.513 54.010 54.840 -0.528 0.000 0.851 190 L CB 1.142 42.519 42.059 -1.137 0.000 1.218 190 L HN 0.056 nan 8.230 nan 0.000 0.420 191 H N 2.566 121.393 119.070 -0.405 0.000 2.473 191 H HA 0.248 4.698 4.556 -0.176 0.000 0.327 191 H C -1.087 173.813 175.328 -0.713 0.000 1.105 191 H CA -0.368 55.403 56.048 -0.461 0.000 1.280 191 H CB 1.657 31.063 29.762 -0.593 0.000 1.450 191 H HN 0.691 nan 8.280 nan 0.000 0.492 192 D N 3.986 124.034 120.400 -0.587 0.000 2.336 192 D HA 0.005 4.539 4.640 -0.176 0.000 0.249 192 D C -0.415 175.868 176.300 -0.028 0.000 1.213 192 D CA -0.153 53.558 54.000 -0.482 0.000 0.870 192 D CB -0.166 40.356 40.800 -0.462 0.000 1.076 192 D HN 0.264 nan 8.370 nan 0.000 0.483 193 F N 1.994 121.931 119.950 -0.022 0.000 2.708 193 F HA 0.358 4.779 4.527 -0.177 0.000 0.300 193 F C 1.994 177.813 175.800 0.032 0.000 1.118 193 F CA -0.804 57.219 58.000 0.039 0.000 1.307 193 F CB 0.555 39.570 39.000 0.025 0.000 0.986 193 F HN 0.541 nan 8.300 nan 0.000 0.522 194 G N -1.637 107.261 108.800 0.162 0.000 3.026 194 G HA2 -0.161 3.693 3.960 -0.176 0.000 0.208 194 G HA3 -0.161 3.693 3.960 -0.176 0.000 0.208 194 G C 1.456 176.465 174.900 0.181 0.000 1.169 194 G CA -0.019 45.158 45.100 0.129 0.000 0.788 194 G HN 0.395 nan 8.290 nan 0.000 0.533 195 Y N 1.827 122.162 120.300 0.059 0.000 2.053 195 Y HA -0.333 4.111 4.550 -0.177 0.000 0.277 195 Y C 3.078 178.996 175.900 0.030 0.000 1.159 195 Y CA 1.823 59.946 58.100 0.039 0.000 1.125 195 Y CB 0.191 38.673 38.460 0.037 0.000 0.969 195 Y HN 0.329 nan 8.280 nan 0.000 0.492 196 R N -0.243 120.366 120.500 0.181 0.000 2.189 196 R HA -0.008 4.226 4.340 -0.176 0.000 0.218 196 R C 1.918 178.261 176.300 0.071 0.000 1.074 196 R CA 1.246 57.377 56.100 0.053 0.000 0.991 196 R CB -0.745 29.556 30.300 0.002 0.000 0.883 196 R HN 0.310 nan 8.270 nan 0.000 0.457 197 G N 1.745 110.605 108.800 0.100 0.000 2.985 197 G HA2 0.156 4.010 3.960 -0.176 0.000 0.209 197 G HA3 0.156 4.010 3.960 -0.176 0.000 0.209 197 G C 0.564 175.513 174.900 0.082 0.000 1.165 197 G CA 0.254 45.402 45.100 0.081 0.000 0.776 197 G HN 0.215 nan 8.290 nan 0.000 0.541 198 V N -1.665 118.309 119.914 0.099 0.000 3.109 198 V HA 0.576 4.591 4.120 -0.176 0.000 0.317 198 V C 1.444 177.570 176.094 0.054 0.000 1.074 198 V CA 0.224 62.571 62.300 0.078 0.000 1.033 198 V CB 1.304 33.180 31.823 0.087 0.000 1.111 198 V HN 0.132 nan 8.190 nan 0.000 0.458 199 S N 0.182 115.893 115.700 0.018 0.000 2.481 199 S HA 0.128 4.492 4.470 -0.176 0.000 0.231 199 S C 0.794 175.402 174.600 0.014 0.000 0.996 199 S CA 0.472 58.676 58.200 0.007 0.000 0.942 199 S CB -0.764 62.425 63.200 -0.018 0.000 0.768 199 S HN 1.875 nan 8.310 nan 0.000 0.520 200 S N -1.353 114.364 115.700 0.027 0.000 2.636 200 S HA 0.384 4.749 4.470 -0.176 0.000 0.266 200 S C -0.021 174.632 174.600 0.088 0.000 1.147 200 S CA -0.870 57.357 58.200 0.045 0.000 0.815 200 S CB 0.800 64.014 63.200 0.023 0.000 1.119 200 S HN -0.088 nan 8.310 nan 0.000 0.470 201 Q N 1.077 120.940 119.800 0.106 0.000 2.050 201 Q HA -0.102 4.133 4.340 -0.176 0.000 0.202 201 Q C 1.903 177.959 176.000 0.093 0.000 0.980 201 Q CA 2.232 58.129 55.803 0.156 0.000 0.840 201 Q CB -0.631 28.189 28.738 0.137 0.000 0.898 201 Q HN 0.933 nan 8.270 nan 0.000 0.424 202 E N -0.071 120.169 120.200 0.067 0.000 2.058 202 E HA -0.160 4.084 4.350 -0.176 0.000 0.194 202 E C 1.773 178.374 176.600 0.002 0.000 0.997 202 E CA 1.662 58.093 56.400 0.051 0.000 0.801 202 E CB 0.139 29.888 29.700 0.083 0.000 0.746 202 E HN 0.239 nan 8.360 nan 0.000 0.450 203 T N 0.565 115.106 114.554 -0.021 0.000 2.720 203 T HA -0.172 4.072 4.350 -0.176 0.000 0.268 203 T C 1.800 176.507 174.700 0.011 0.000 1.037 203 T CA 1.289 63.346 62.100 -0.071 0.000 1.144 203 T CB -0.362 68.402 68.868 -0.174 0.000 0.864 203 T HN 0.381 nan 8.240 nan 0.000 0.444 204 A N 1.314 124.136 122.820 0.003 0.000 1.883 204 A HA 0.037 4.252 4.320 -0.176 0.000 0.217 204 A C 2.614 180.103 177.584 -0.158 0.000 1.186 204 A CA 2.025 54.020 52.037 -0.071 0.000 0.624 204 A CB -1.368 17.567 19.000 -0.107 0.000 0.822 204 A HN 0.523 nan 8.150 nan 0.000 0.444 205 G N -0.173 108.545 108.800 -0.138 0.000 2.404 205 G HA2 -0.143 3.711 3.960 -0.176 0.000 0.215 205 G HA3 -0.143 3.711 3.960 -0.176 0.000 0.215 205 G C 1.542 176.344 174.900 -0.164 0.000 1.174 205 G CA 1.058 46.066 45.100 -0.153 0.000 0.780 205 G HN 0.477 nan 8.290 nan 0.000 0.537 206 I N 1.296 121.763 120.570 -0.172 0.000 2.179 206 I HA -0.104 3.961 4.170 -0.176 0.000 0.242 206 I C 3.106 179.164 176.117 -0.099 0.000 1.088 206 I CA 1.132 62.294 61.300 -0.229 0.000 1.357 206 I CB -0.555 37.339 38.000 -0.176 0.000 1.051 206 I HN 0.244 nan 8.210 nan 0.000 0.409 207 G N 0.457 109.276 108.800 0.033 0.000 2.418 207 G HA2 -0.244 3.611 3.960 -0.176 0.000 0.217 207 G HA3 -0.244 3.611 3.960 -0.176 0.000 0.217 207 G C 1.868 176.721 174.900 -0.079 0.000 1.158 207 G CA 0.863 45.919 45.100 -0.073 0.000 0.771 207 G HN 0.498 nan 8.290 nan 0.000 0.545 208 A N 0.746 123.517 122.820 -0.081 0.000 1.902 208 A HA -0.002 4.212 4.320 -0.176 0.000 0.217 208 A C 2.711 180.262 177.584 -0.056 0.000 1.181 208 A CA 2.282 54.273 52.037 -0.077 0.000 0.623 208 A CB -0.654 18.258 19.000 -0.147 0.000 0.818 208 A HN 0.315 nan 8.150 nan 0.000 0.443 209 S N -0.120 115.526 115.700 -0.090 0.000 2.359 209 S HA -0.088 4.277 4.470 -0.176 0.000 0.224 209 S C 2.319 176.879 174.600 -0.066 0.000 1.035 209 S CA 1.293 59.432 58.200 -0.101 0.000 1.018 209 S CB -0.510 62.668 63.200 -0.038 0.000 0.876 209 S HN 0.818 nan 8.310 nan 0.000 0.448 210 A N 1.042 123.859 122.820 -0.006 0.000 1.902 210 A HA -0.185 4.029 4.320 -0.176 0.000 0.217 210 A C 1.902 179.414 177.584 -0.120 0.000 1.181 210 A CA 2.129 54.104 52.037 -0.104 0.000 0.623 210 A CB -0.965 18.001 19.000 -0.056 0.000 0.818 210 A HN 0.628 nan 8.150 nan 0.000 0.443 211 H N -0.065 118.932 119.070 -0.122 0.000 2.389 211 H HA 0.065 4.515 4.556 -0.176 0.000 0.299 211 H C 1.517 176.843 175.328 -0.003 0.000 1.081 211 H CA 1.628 57.645 56.048 -0.051 0.000 1.345 211 H CB -0.297 29.422 29.762 -0.071 0.000 1.393 211 H HN 0.359 nan 8.280 nan 0.000 0.520 212 L N -0.151 121.024 121.223 -0.080 0.000 2.549 212 L HA -0.071 4.163 4.340 -0.176 0.000 0.229 212 L C 1.988 178.842 176.870 -0.026 0.000 1.158 212 L CA 0.104 54.910 54.840 -0.056 0.000 0.842 212 L CB -0.064 41.998 42.059 0.005 0.000 0.952 212 L HN 0.217 nan 8.230 nan 0.000 0.452 213 V N 0.083 119.873 119.914 -0.207 0.000 2.667 213 V HA -0.189 3.825 4.120 -0.176 0.000 0.252 213 V C 1.854 177.681 176.094 -0.444 0.000 1.065 213 V CA 1.559 63.553 62.300 -0.510 0.000 1.083 213 V CB -0.366 31.070 31.823 -0.646 0.000 0.692 213 V HN 0.596 nan 8.190 nan 0.000 0.468 214 N N -1.750 116.703 118.700 -0.412 0.000 2.510 214 N HA 0.180 4.815 4.740 -0.176 0.000 0.186 214 N C 0.264 175.266 175.510 -0.847 0.000 1.051 214 N CA 0.416 53.107 53.050 -0.597 0.000 0.877 214 N CB 0.575 38.713 38.487 -0.580 0.000 1.183 214 N HN 0.395 nan 8.380 nan 0.000 0.443 215 F N 0.465 120.140 119.950 -0.458 0.000 2.661 215 F HA 0.457 4.878 4.527 -0.176 0.000 0.347 215 F C 1.405 177.022 175.800 -0.305 0.000 1.086 215 F CA -0.804 56.947 58.000 -0.414 0.000 1.016 215 F CB 1.695 40.386 39.000 -0.514 0.000 1.368 215 F HN -0.415 nan 8.300 nan 0.000 0.505 216 K N -0.112 120.313 120.400 0.042 0.000 2.412 216 K HA 0.239 4.454 4.320 -0.176 0.000 0.202 216 K C 0.419 177.158 176.600 0.232 0.000 1.102 216 K CA 0.019 56.383 56.287 0.128 0.000 1.027 216 K CB 1.067 33.642 32.500 0.125 0.000 0.931 216 K HN 0.698 nan 8.250 nan 0.000 0.557 217 G N 1.091 109.961 108.800 0.116 0.000 2.339 217 G HA2 0.332 4.187 3.960 -0.176 0.000 0.287 217 G HA3 0.332 4.187 3.960 -0.176 0.000 0.287 217 G C -0.763 173.609 174.900 -0.879 0.000 1.163 217 G CA 0.129 44.925 45.100 -0.508 0.000 0.872 217 G HN -0.054 nan 8.290 nan 0.000 0.464 218 T N 0.528 114.533 114.554 -0.915 0.000 2.957 218 T HA 0.322 4.567 4.350 -0.176 0.000 0.336 218 T C -0.957 173.688 174.700 -0.092 0.000 1.462 218 T CA -0.649 61.159 62.100 -0.487 0.000 1.073 218 T CB 1.751 70.504 68.868 -0.191 0.000 1.319 218 T HN 0.267 nan 8.240 nan 0.000 0.485 219 D N 2.230 122.711 120.400 0.135 0.000 2.388 219 D HA 0.224 4.758 4.640 -0.176 0.000 0.221 219 D C -0.101 176.281 176.300 0.136 0.000 1.133 219 D CA 0.168 54.293 54.000 0.209 0.000 0.831 219 D CB 0.721 41.701 40.800 0.300 0.000 0.962 219 D HN 0.451 nan 8.370 nan 0.000 0.502 220 T N 0.870 115.406 114.554 -0.030 0.000 3.155 220 T HA 0.126 4.371 4.350 -0.176 0.000 0.384 220 T C 1.771 176.375 174.700 -0.161 0.000 1.351 220 T CA -0.421 61.530 62.100 -0.248 0.000 1.198 220 T CB 1.409 69.945 68.868 -0.554 0.000 1.106 220 T HN -0.062 nan 8.240 nan 0.000 0.564 221 V N 0.792 120.678 119.914 -0.047 0.000 2.828 221 V HA -0.088 3.926 4.120 -0.176 0.000 0.260 221 V C 2.520 178.581 176.094 -0.055 0.000 1.101 221 V CA 1.676 63.959 62.300 -0.029 0.000 1.123 221 V CB -1.271 30.566 31.823 0.023 0.000 0.704 221 V HN 0.747 nan 8.190 nan 0.000 0.493 222 A N 1.491 124.256 122.820 -0.093 0.000 1.978 222 A HA 0.026 4.241 4.320 -0.176 0.000 0.220 222 A C 2.387 179.913 177.584 -0.096 0.000 1.170 222 A CA 1.877 53.867 52.037 -0.078 0.000 0.636 222 A CB -1.372 17.563 19.000 -0.108 0.000 0.810 222 A HN 0.701 nan 8.150 nan 0.000 0.448 223 G N 0.156 108.869 108.800 -0.145 0.000 2.422 223 G HA2 -0.151 3.704 3.960 -0.176 0.000 0.218 223 G HA3 -0.151 3.704 3.960 -0.176 0.000 0.218 223 G C 1.370 176.182 174.900 -0.147 0.000 1.146 223 G CA 1.118 46.130 45.100 -0.147 0.000 0.769 223 G HN 0.387 nan 8.290 nan 0.000 0.547 224 I N 1.910 122.408 120.570 -0.121 0.000 2.179 224 I HA -0.106 3.958 4.170 -0.176 0.000 0.242 224 I C 3.254 179.318 176.117 -0.088 0.000 1.088 224 I CA 1.168 62.398 61.300 -0.117 0.000 1.357 224 I CB -1.477 36.485 38.000 -0.063 0.000 1.051 224 I HN 0.255 nan 8.210 nan 0.000 0.409 225 A N 1.136 123.928 122.820 -0.047 0.000 1.883 225 A HA -0.212 4.003 4.320 -0.176 0.000 0.217 225 A C 2.474 180.064 177.584 0.011 0.000 1.186 225 A CA 1.633 53.659 52.037 -0.018 0.000 0.624 225 A CB -1.008 17.992 19.000 0.001 0.000 0.822 225 A HN 0.457 nan 8.150 nan 0.000 0.444 226 L N -0.500 120.752 121.223 0.049 0.000 2.046 226 L HA -0.169 4.066 4.340 -0.176 0.000 0.208 226 L C 2.376 179.380 176.870 0.223 0.000 1.077 226 L CA 1.617 56.584 54.840 0.211 0.000 0.747 226 L CB -0.248 41.875 42.059 0.107 0.000 0.896 226 L HN 0.449 nan 8.230 nan 0.000 0.432 227 I N -0.110 120.449 120.570 -0.017 0.000 2.179 227 I HA -0.332 3.732 4.170 -0.176 0.000 0.242 227 I C 2.485 178.610 176.117 0.014 0.000 1.088 227 I CA 1.543 62.752 61.300 -0.151 0.000 1.357 227 I CB -0.289 37.309 38.000 -0.670 0.000 1.051 227 I HN 0.245 nan 8.210 nan 0.000 0.409 228 K N 0.517 120.898 120.400 -0.031 0.000 2.148 228 K HA -0.198 4.017 4.320 -0.176 0.000 0.204 228 K C 2.145 178.727 176.600 -0.031 0.000 1.050 228 K CA 1.079 57.358 56.287 -0.012 0.000 0.942 228 K CB -0.078 32.404 32.500 -0.030 0.000 0.724 228 K HN 0.231 nan 8.250 nan 0.000 0.446 229 K N -0.091 120.259 120.400 -0.084 0.000 2.137 229 K HA -0.073 4.142 4.320 -0.176 0.000 0.202 229 K C 1.089 177.426 176.600 -0.440 0.000 1.052 229 K CA 1.057 57.166 56.287 -0.296 0.000 0.961 229 K CB 0.202 32.429 32.500 -0.455 0.000 0.741 229 K HN 0.080 nan 8.250 nan 0.000 0.452 230 Y N -1.826 118.497 120.300 0.038 0.000 2.442 230 Y HA 0.141 4.585 4.550 -0.176 0.000 0.250 230 Y C 0.749 176.477 175.900 -0.287 0.000 1.113 230 Y CA 0.057 58.103 58.100 -0.090 0.000 1.273 230 Y CB 0.607 39.057 38.460 -0.017 0.000 1.138 230 Y HN 0.040 nan 8.280 nan 0.000 0.522 231 Y N -1.096 119.324 120.300 0.199 0.000 2.784 231 Y HA 0.490 4.934 4.550 -0.177 0.000 0.267 231 Y C 1.301 177.296 175.900 0.158 0.000 1.117 231 Y CA 0.087 58.325 58.100 0.230 0.000 1.231 231 Y CB 0.493 39.178 38.460 0.376 0.000 1.441 231 Y HN -0.135 nan 8.280 nan 0.000 0.469 232 G N 0.888 109.841 108.800 0.254 0.000 2.767 232 G HA2 0.098 3.952 3.960 -0.176 0.000 0.686 232 G HA3 0.098 3.952 3.960 -0.176 0.000 0.686 232 G C -0.594 174.419 174.900 0.189 0.000 1.213 232 G CA -0.069 45.121 45.100 0.151 0.000 0.803 232 G HN 0.340 nan 8.290 nan 0.000 0.603 233 T N 0.337 114.965 114.554 0.125 0.000 2.923 233 T HA 0.646 4.890 4.350 -0.176 0.000 0.311 233 T C 0.789 175.539 174.700 0.083 0.000 1.183 233 T CA -0.360 61.820 62.100 0.133 0.000 1.020 233 T CB 1.420 70.375 68.868 0.145 0.000 1.165 233 T HN 0.612 nan 8.240 nan 0.000 0.482 234 K N 1.482 121.928 120.400 0.077 0.000 2.374 234 K HA 0.140 4.355 4.320 -0.176 0.000 0.196 234 K C 0.192 176.822 176.600 0.049 0.000 1.023 234 K CA -0.343 55.976 56.287 0.053 0.000 1.103 234 K CB 0.315 32.843 32.500 0.046 0.000 0.848 234 K HN 0.493 nan 8.250 nan 0.000 0.528 235 D N 2.141 122.578 120.400 0.061 0.000 2.383 235 D HA 0.003 4.537 4.640 -0.176 0.000 0.252 235 D C -1.308 175.022 176.300 0.050 0.000 1.166 235 D CA -1.725 52.308 54.000 0.056 0.000 0.879 235 D CB 1.428 42.271 40.800 0.071 0.000 1.164 235 D HN -0.015 nan 8.370 nan 0.000 0.462 236 P HA -0.063 nan 4.420 nan 0.000 0.221 236 P C 0.144 177.475 177.300 0.050 0.000 1.150 236 P CA 0.435 63.560 63.100 0.041 0.000 0.800 236 P CB 0.532 32.253 31.700 0.035 0.000 0.787 237 V N 2.315 122.267 119.914 0.063 0.000 2.467 237 V HA 0.158 4.172 4.120 -0.176 0.000 0.260 237 V C -1.421 174.733 176.094 0.100 0.000 0.963 237 V CA -1.064 61.287 62.300 0.086 0.000 0.856 237 V CB 1.206 33.089 31.823 0.099 0.000 1.087 237 V HN -0.006 nan 8.190 nan 0.000 0.467 238 P HA -0.002 nan 4.420 nan 0.000 0.218 238 P C 0.741 178.091 177.300 0.083 0.000 1.149 238 P CA 1.265 64.408 63.100 0.071 0.000 0.817 238 P CB 0.709 32.421 31.700 0.021 0.000 0.785 239 G N -1.018 107.838 108.800 0.094 0.000 2.638 239 G HA2 0.565 4.420 3.960 -0.176 0.000 0.302 239 G HA3 0.565 4.420 3.960 -0.176 0.000 0.302 239 G C -1.865 173.156 174.900 0.203 0.000 1.365 239 G CA -0.583 44.585 45.100 0.113 0.000 0.987 239 G HN 0.220 nan 8.290 nan 0.000 0.495 240 Y N -0.281 120.070 120.300 0.085 0.000 2.669 240 Y HA 0.869 5.313 4.550 -0.175 0.000 0.335 240 Y C -0.394 175.618 175.900 0.188 0.000 1.116 240 Y CA -1.153 57.022 58.100 0.125 0.000 1.081 240 Y CB 2.038 40.592 38.460 0.157 0.000 1.297 240 Y HN 0.847 nan 8.280 nan 0.000 0.484 241 S N 0.592 116.210 115.700 -0.136 0.000 2.611 241 S HA 0.773 5.137 4.470 -0.176 0.000 0.268 241 S C -1.787 172.853 174.600 0.068 0.000 1.156 241 S CA -0.109 58.011 58.200 -0.133 0.000 0.817 241 S CB 1.136 64.349 63.200 0.021 0.000 1.122 241 S HN 1.655 nan 8.310 nan 0.000 0.466 242 V N 0.013 119.925 119.914 -0.003 0.000 3.102 242 V HA 0.839 4.853 4.120 -0.176 0.000 0.312 242 V C -2.943 173.065 176.094 -0.144 0.000 1.135 242 V CA -2.423 59.868 62.300 -0.014 0.000 1.022 242 V CB 0.597 32.426 31.823 0.010 0.000 1.056 242 V HN 0.727 nan 8.190 nan 0.000 0.436 243 P HA 0.552 nan 4.420 nan 0.000 0.266 243 P C -0.570 176.469 177.300 -0.435 0.000 1.195 243 P CA 0.520 63.324 63.100 -0.493 0.000 0.768 243 P CB 0.660 31.727 31.700 -1.056 0.000 0.838 244 A N 1.671 124.262 122.820 -0.382 0.000 2.589 244 A HA 0.721 4.936 4.320 -0.176 0.000 0.296 244 A C -1.046 176.404 177.584 -0.223 0.000 1.062 244 A CA -0.469 51.393 52.037 -0.291 0.000 0.686 244 A CB 1.373 20.211 19.000 -0.271 0.000 1.282 244 A HN 0.529 nan 8.150 nan 0.000 0.404 245 A N 0.864 123.579 122.820 -0.176 0.000 2.264 245 A HA 0.803 5.018 4.320 -0.176 0.000 0.304 245 A C 0.059 177.549 177.584 -0.156 0.000 1.100 245 A CA 0.080 52.058 52.037 -0.098 0.000 0.839 245 A CB 0.434 19.418 19.000 -0.027 0.000 1.121 245 A HN 1.086 nan 8.150 nan 0.000 0.496 246 E N -0.488 119.643 120.200 -0.116 0.000 2.393 246 E HA 0.423 4.668 4.350 -0.176 0.000 0.265 246 E C -0.207 176.304 176.600 -0.149 0.000 0.941 246 E CA -0.856 55.434 56.400 -0.182 0.000 0.801 246 E CB 0.448 30.086 29.700 -0.104 0.000 1.313 246 E HN 0.611 nan 8.360 nan 0.000 0.435 247 H N 0.373 119.423 119.070 -0.033 0.000 2.387 247 H HA -0.153 4.297 4.556 -0.176 0.000 0.299 247 H C 2.229 177.566 175.328 0.014 0.000 1.099 247 H CA 2.262 58.293 56.048 -0.028 0.000 1.315 247 H CB -0.064 29.661 29.762 -0.062 0.000 1.380 247 H HN 0.669 nan 8.280 nan 0.000 0.513 248 S N 0.668 116.443 115.700 0.126 0.000 2.368 248 S HA -0.166 4.198 4.470 -0.176 0.000 0.225 248 S C 2.356 177.037 174.600 0.135 0.000 1.030 248 S CA 1.957 60.220 58.200 0.105 0.000 0.999 248 S CB -0.857 62.383 63.200 0.065 0.000 0.844 248 S HN 0.595 nan 8.310 nan 0.000 0.459 249 T N -0.443 114.195 114.554 0.139 0.000 3.035 249 T HA 0.168 4.412 4.350 -0.176 0.000 0.268 249 T C 1.706 176.621 174.700 0.357 0.000 1.109 249 T CA 0.617 62.853 62.100 0.226 0.000 1.119 249 T CB -0.382 68.606 68.868 0.201 0.000 0.900 249 T HN 0.327 nan 8.240 nan 0.000 0.503 250 I N 2.731 123.455 120.570 0.256 0.000 2.512 250 I HA 0.003 4.067 4.170 -0.176 0.000 0.247 250 I C 2.970 179.283 176.117 0.326 0.000 1.094 250 I CA 1.689 63.144 61.300 0.258 0.000 1.427 250 I CB -1.623 36.489 38.000 0.187 0.000 1.149 250 I HN 0.472 nan 8.210 nan 0.000 0.438 251 T N -0.082 114.619 114.554 0.246 0.000 2.962 251 T HA -0.012 4.233 4.350 -0.176 0.000 0.270 251 T C 1.971 176.832 174.700 0.269 0.000 1.088 251 T CA 0.987 63.247 62.100 0.266 0.000 1.127 251 T CB -0.459 68.509 68.868 0.167 0.000 0.883 251 T HN 0.232 nan 8.240 nan 0.000 0.493 252 A N 0.624 123.589 122.820 0.242 0.000 2.024 252 A HA 0.005 4.220 4.320 -0.176 0.000 0.220 252 A C 1.868 179.492 177.584 0.067 0.000 1.164 252 A CA 1.049 53.154 52.037 0.114 0.000 0.643 252 A CB -1.230 17.789 19.000 0.032 0.000 0.806 252 A HN 0.749 nan 8.150 nan 0.000 0.451 253 W N -0.714 120.621 121.300 0.058 0.000 2.699 253 W HA 0.362 4.916 4.660 -0.176 0.000 0.249 253 W C 1.284 177.872 176.519 0.115 0.000 1.280 253 W CA 1.247 58.622 57.345 0.050 0.000 1.345 253 W CB -0.368 29.124 29.460 0.053 0.000 1.128 253 W HN 0.661 nan 8.180 nan 0.000 0.642 254 G N 0.195 109.180 108.800 0.307 0.000 2.784 254 G HA2 -0.253 3.602 3.960 -0.176 0.000 0.686 254 G HA3 -0.253 3.602 3.960 -0.176 0.000 0.686 254 G C 0.465 175.442 174.900 0.129 0.000 1.156 254 G CA -0.216 45.012 45.100 0.215 0.000 0.757 254 G HN 0.113 nan 8.290 nan 0.000 0.642 255 K N 0.023 120.392 120.400 -0.051 0.000 2.113 255 K HA -0.160 4.055 4.320 -0.176 0.000 0.208 255 K C 1.524 177.853 176.600 -0.453 0.000 1.047 255 K CA 2.076 58.084 56.287 -0.465 0.000 0.928 255 K CB -0.095 32.030 32.500 -0.626 0.000 0.716 255 K HN 0.519 nan 8.250 nan 0.000 0.446 256 D N -0.264 119.908 120.400 -0.380 0.000 2.363 256 D HA -0.082 4.452 4.640 -0.176 0.000 0.226 256 D C 0.431 176.352 176.300 -0.632 0.000 1.020 256 D CA 0.755 54.450 54.000 -0.508 0.000 0.892 256 D CB 0.126 40.586 40.800 -0.565 0.000 0.900 256 D HN 0.402 nan 8.370 nan 0.000 0.531 257 H N -0.218 118.813 119.070 -0.066 0.000 2.510 257 H HA 0.123 4.573 4.556 -0.176 0.000 0.266 257 H C 1.365 176.617 175.328 -0.125 0.000 1.146 257 H CA -0.150 55.880 56.048 -0.030 0.000 0.993 257 H CB 0.527 30.367 29.762 0.131 0.000 1.727 257 H HN 0.275 nan 8.280 nan 0.000 0.590 258 E N 1.926 122.028 120.200 -0.163 0.000 2.118 258 E HA -0.192 4.053 4.350 -0.176 0.000 0.195 258 E C 2.080 178.216 176.600 -0.773 0.000 0.992 258 E CA 1.112 57.274 56.400 -0.397 0.000 0.804 258 E CB 0.319 29.793 29.700 -0.377 0.000 0.741 258 E HN 0.273 nan 8.360 nan 0.000 0.458 259 K N 0.230 120.289 120.400 -0.569 0.000 2.057 259 K HA -0.190 4.025 4.320 -0.176 0.000 0.207 259 K C 1.644 178.035 176.600 -0.349 0.000 1.049 259 K CA 1.828 57.812 56.287 -0.505 0.000 0.931 259 K CB 0.009 32.345 32.500 -0.273 0.000 0.714 259 K HN 0.136 nan 8.250 nan 0.000 0.440 260 D N 0.444 120.691 120.400 -0.255 0.000 2.117 260 D HA -0.157 4.377 4.640 -0.176 0.000 0.197 260 D C 1.805 177.668 176.300 -0.729 0.000 0.987 260 D CA 1.338 55.176 54.000 -0.270 0.000 0.829 260 D CB -0.219 40.565 40.800 -0.025 0.000 0.961 260 D HN 0.367 nan 8.370 nan 0.000 0.460 261 A N 0.990 123.202 122.820 -1.014 0.000 1.865 261 A HA -0.193 4.021 4.320 -0.176 0.000 0.217 261 A C 2.060 179.396 177.584 -0.414 0.000 1.191 261 A CA 1.082 52.272 52.037 -1.412 0.000 0.623 261 A CB -0.900 17.527 19.000 -0.954 0.000 0.826 261 A HN 0.072 nan 8.150 nan 0.000 0.444 262 F N -0.007 119.686 119.950 -0.429 0.000 2.069 262 F HA -0.161 4.260 4.527 -0.176 0.000 0.298 262 F C 2.394 178.130 175.800 -0.107 0.000 1.113 262 F CA 1.318 59.160 58.000 -0.262 0.000 1.214 262 F CB -1.295 37.300 39.000 -0.676 0.000 0.978 262 F HN 0.520 nan 8.300 nan 0.000 0.474 263 E N -0.843 119.385 120.200 0.046 0.000 2.070 263 E HA -0.288 3.956 4.350 -0.176 0.000 0.197 263 E C 2.447 179.072 176.600 0.041 0.000 1.004 263 E CA 1.589 58.016 56.400 0.044 0.000 0.805 263 E CB -0.469 29.235 29.700 0.007 0.000 0.744 263 E HN 0.463 nan 8.360 nan 0.000 0.451 264 H N 0.577 119.575 119.070 -0.119 0.000 2.321 264 H HA -0.120 4.330 4.556 -0.176 0.000 0.300 264 H C 2.194 177.551 175.328 0.048 0.000 1.087 264 H CA 1.971 57.994 56.048 -0.041 0.000 1.319 264 H CB -0.114 29.590 29.762 -0.098 0.000 1.379 264 H HN 0.279 nan 8.280 nan 0.000 0.501 265 I N 1.014 121.685 120.570 0.169 0.000 2.179 265 I HA -0.242 3.822 4.170 -0.176 0.000 0.242 265 I C 2.874 179.123 176.117 0.220 0.000 1.088 265 I CA 1.344 62.794 61.300 0.251 0.000 1.357 265 I CB -0.282 37.883 38.000 0.275 0.000 1.051 265 I HN 0.171 nan 8.210 nan 0.000 0.409 266 V N -1.289 118.725 119.914 0.167 0.000 2.626 266 V HA -0.193 3.822 4.120 -0.176 0.000 0.252 266 V C 2.462 178.588 176.094 0.053 0.000 1.067 266 V CA 2.078 64.455 62.300 0.128 0.000 1.081 266 V CB -1.729 30.175 31.823 0.136 0.000 0.686 266 V HN 0.602 nan 8.190 nan 0.000 0.468 267 T N -3.347 111.199 114.554 -0.014 0.000 2.942 267 T HA -0.115 4.129 4.350 -0.176 0.000 0.265 267 T C 1.985 176.590 174.700 -0.159 0.000 1.062 267 T CA 1.023 63.079 62.100 -0.074 0.000 1.139 267 T CB -0.361 68.456 68.868 -0.084 0.000 0.883 267 T HN 0.426 nan 8.240 nan 0.000 0.468 268 Q N 0.386 120.022 119.800 -0.272 0.000 2.167 268 Q HA 0.095 4.330 4.340 -0.176 0.000 0.202 268 Q C 0.160 175.772 176.000 -0.648 0.000 0.970 268 Q CA 0.956 56.454 55.803 -0.508 0.000 0.855 268 Q CB -0.187 28.149 28.738 -0.670 0.000 0.911 268 Q HN 0.685 nan 8.270 nan 0.000 0.438 269 F N 0.136 120.059 119.950 -0.047 0.000 2.739 269 F HA 0.172 4.594 4.527 -0.176 0.000 0.345 269 F C 1.247 177.025 175.800 -0.038 0.000 1.373 269 F CA -0.368 57.613 58.000 -0.031 0.000 1.160 269 F CB 0.310 39.295 39.000 -0.025 0.000 1.137 269 F HN -0.093 nan 8.300 nan 0.000 0.524 270 S N -2.082 113.644 115.700 0.044 0.000 2.461 270 S HA -0.068 4.296 4.470 -0.176 0.000 0.228 270 S C 1.502 176.117 174.600 0.024 0.000 1.005 270 S CA 0.901 59.114 58.200 0.021 0.000 0.942 270 S CB -0.100 63.091 63.200 -0.015 0.000 0.776 270 S HN 0.230 nan 8.310 nan 0.000 0.514 271 S N 0.816 116.538 115.700 0.037 0.000 2.554 271 S HA 0.432 4.797 4.470 -0.176 0.000 0.226 271 S C 0.256 174.882 174.600 0.043 0.000 0.980 271 S CA -0.054 58.164 58.200 0.030 0.000 0.939 271 S CB 0.557 63.769 63.200 0.020 0.000 0.832 271 S HN 0.629 nan 8.310 nan 0.000 0.486 272 V N -1.830 118.127 119.914 0.070 0.000 3.130 272 V HA 0.692 4.707 4.120 -0.176 0.000 0.310 272 V C -3.393 172.717 176.094 0.027 0.000 1.158 272 V CA -3.228 59.106 62.300 0.057 0.000 1.029 272 V CB 1.244 33.127 31.823 0.099 0.000 1.057 272 V HN -0.242 nan 8.190 nan 0.000 0.436 273 P HA 0.323 nan 4.420 nan 0.000 0.268 273 P C -0.935 176.316 177.300 -0.082 0.000 1.205 273 P CA 0.200 63.271 63.100 -0.049 0.000 0.771 273 P CB 0.967 32.640 31.700 -0.045 0.000 0.858 274 V N 2.626 122.466 119.914 -0.123 0.000 2.623 274 V HA 0.462 4.477 4.120 -0.176 0.000 0.304 274 V C -0.750 175.213 176.094 -0.218 0.000 1.054 274 V CA -0.477 61.712 62.300 -0.185 0.000 0.882 274 V CB 2.016 33.767 31.823 -0.120 0.000 1.002 274 V HN 0.516 nan 8.190 nan 0.000 0.424 275 S N 5.468 121.026 115.700 -0.237 0.000 2.457 275 S HA 0.761 5.125 4.470 -0.176 0.000 0.289 275 S C -0.929 173.529 174.600 -0.237 0.000 1.163 275 S CA -0.429 57.627 58.200 -0.239 0.000 1.078 275 S CB 1.216 64.284 63.200 -0.221 0.000 0.987 275 S HN 0.818 nan 8.310 nan 0.000 0.482 276 V N 5.923 125.686 119.914 -0.252 0.000 2.380 276 V HA 0.360 4.375 4.120 -0.176 0.000 0.286 276 V C 0.159 176.140 176.094 -0.189 0.000 1.015 276 V CA -0.929 61.249 62.300 -0.203 0.000 0.834 276 V CB 1.424 33.144 31.823 -0.172 0.000 1.009 276 V HN 0.774 nan 8.190 nan 0.000 0.428 277 V N 5.180 124.978 119.914 -0.192 0.000 2.557 277 V HA 0.097 4.111 4.120 -0.176 0.000 0.301 277 V C 1.113 177.168 176.094 -0.066 0.000 1.026 277 V CA 1.179 63.356 62.300 -0.205 0.000 1.137 277 V CB 1.530 33.093 31.823 -0.432 0.000 0.917 277 V HN 1.021 nan 8.190 nan 0.000 0.484 278 S N 3.751 119.461 115.700 0.018 0.000 2.650 278 S HA 0.147 4.512 4.470 -0.176 0.000 0.240 278 S C 0.721 175.408 174.600 0.146 0.000 1.007 278 S CA 0.128 58.447 58.200 0.198 0.000 0.984 278 S CB 0.020 63.400 63.200 0.300 0.000 0.910 278 S HN 1.010 nan 8.310 nan 0.000 0.509 279 D N 0.582 121.024 120.400 0.071 0.000 2.424 279 D HA 0.189 4.723 4.640 -0.176 0.000 0.220 279 D C 0.932 177.231 176.300 -0.002 0.000 1.150 279 D CA -0.009 54.004 54.000 0.020 0.000 0.831 279 D CB -0.163 40.637 40.800 -0.000 0.000 0.981 279 D HN 0.016 nan 8.370 nan 0.000 0.500 280 S N -0.081 115.597 115.700 -0.037 0.000 2.380 280 S HA -0.187 4.178 4.470 -0.176 0.000 0.229 280 S C 0.715 174.932 174.600 -0.639 0.000 1.043 280 S CA 1.458 59.443 58.200 -0.359 0.000 1.038 280 S CB -0.225 62.605 63.200 -0.617 0.000 0.872 280 S HN 0.482 nan 8.310 nan 0.000 0.456 281 Y N -0.818 119.499 120.300 0.028 0.000 2.784 281 Y HA 0.420 4.865 4.550 -0.176 0.000 0.267 281 Y C 0.179 176.071 175.900 -0.012 0.000 1.117 281 Y CA -0.594 57.503 58.100 -0.006 0.000 1.231 281 Y CB 0.678 39.121 38.460 -0.028 0.000 1.441 281 Y HN 0.047 nan 8.280 nan 0.000 0.469 282 D N 0.061 120.535 120.400 0.123 0.000 2.318 282 D HA 0.114 4.649 4.640 -0.176 0.000 0.233 282 D C 0.379 176.668 176.300 -0.018 0.000 1.348 282 D CA -0.100 53.930 54.000 0.050 0.000 0.983 282 D CB 1.014 41.870 40.800 0.094 0.000 1.416 282 D HN 0.149 nan 8.370 nan 0.000 0.558 283 I N 3.977 124.437 120.570 -0.184 0.000 2.264 283 I HA -0.239 3.825 4.170 -0.176 0.000 0.248 283 I C 1.089 177.087 176.117 -0.198 0.000 1.111 283 I CA 1.807 62.962 61.300 -0.243 0.000 1.382 283 I CB -0.237 37.487 38.000 -0.461 0.000 1.060 283 I HN 0.375 nan 8.210 nan 0.000 0.418 284 Y N 0.466 120.828 120.300 0.103 0.000 2.242 284 Y HA -0.166 4.279 4.550 -0.176 0.000 0.291 284 Y C 2.583 178.546 175.900 0.105 0.000 1.137 284 Y CA 1.536 59.695 58.100 0.098 0.000 1.181 284 Y CB -1.545 36.959 38.460 0.073 0.000 0.989 284 Y HN 0.365 nan 8.280 nan 0.000 0.527 285 N N 0.716 119.533 118.700 0.195 0.000 2.188 285 N HA -0.169 4.465 4.740 -0.176 0.000 0.184 285 N C 1.930 177.508 175.510 0.113 0.000 1.018 285 N CA 1.180 54.309 53.050 0.131 0.000 0.858 285 N CB -0.087 38.450 38.487 0.083 0.000 0.989 285 N HN 0.343 nan 8.380 nan 0.000 0.426 286 A N 0.798 123.689 122.820 0.118 0.000 1.877 286 A HA -0.121 4.093 4.320 -0.176 0.000 0.216 286 A C 2.803 180.542 177.584 0.258 0.000 1.186 286 A CA 1.396 53.513 52.037 0.133 0.000 0.620 286 A CB -1.015 18.126 19.000 0.236 0.000 0.822 286 A HN 0.579 nan 8.150 nan 0.000 0.443 287 C N -1.240 118.266 119.300 0.343 0.000 2.476 287 C HA -0.019 4.335 4.460 -0.176 0.000 0.278 287 C C 2.700 177.909 174.990 0.365 0.000 1.274 287 C CA 1.168 60.450 59.018 0.439 0.000 1.713 287 C CB -0.987 26.943 27.740 0.317 0.000 2.039 287 C HN 0.790 nan 8.230 nan 0.000 0.484 288 E N 0.546 120.901 120.200 0.260 0.000 2.051 288 E HA -0.141 4.104 4.350 -0.176 0.000 0.189 288 E C 1.987 178.676 176.600 0.149 0.000 0.979 288 E CA 0.911 57.428 56.400 0.195 0.000 0.803 288 E CB 0.132 29.927 29.700 0.159 0.000 0.761 288 E HN 0.387 nan 8.360 nan 0.000 0.451 289 K N 0.149 120.622 120.400 0.121 0.000 2.168 289 K HA 0.096 4.311 4.320 -0.176 0.000 0.201 289 K C 2.191 178.827 176.600 0.060 0.000 1.049 289 K CA 0.550 56.880 56.287 0.072 0.000 0.974 289 K CB -0.083 32.439 32.500 0.038 0.000 0.792 289 K HN 0.253 nan 8.250 nan 0.000 0.463 290 I N -1.052 119.539 120.570 0.035 0.000 2.188 290 I HA -0.160 3.904 4.170 -0.176 0.000 0.237 290 I C 2.263 178.437 176.117 0.094 0.000 1.073 290 I CA 1.176 62.448 61.300 -0.046 0.000 1.359 290 I CB -0.391 37.456 38.000 -0.255 0.000 1.083 290 I HN 0.121 nan 8.210 nan 0.000 0.412 291 W N 0.943 122.391 121.300 0.246 0.000 2.379 291 W HA -0.041 4.513 4.660 -0.176 0.000 0.307 291 W C 2.516 179.207 176.519 0.287 0.000 1.200 291 W CA 0.718 58.216 57.345 0.255 0.000 1.297 291 W CB -0.646 28.952 29.460 0.230 0.000 1.140 291 W HN 0.127 nan 8.180 nan 0.000 0.507 292 G N -0.414 108.663 108.800 0.461 0.000 2.598 292 G HA2 -0.055 3.800 3.960 -0.176 0.000 0.215 292 G HA3 -0.055 3.800 3.960 -0.176 0.000 0.215 292 G C 1.019 175.919 174.900 0.001 0.000 1.131 292 G CA 0.973 46.168 45.100 0.158 0.000 0.785 292 G HN 0.303 nan 8.290 nan 0.000 0.539 293 E N -0.787 119.466 120.200 0.089 0.000 3.844 293 E HA 0.023 4.268 4.350 -0.176 0.000 0.201 293 E C 1.366 178.028 176.600 0.104 0.000 1.278 293 E CA -0.149 56.284 56.400 0.055 0.000 1.565 293 E CB 0.162 29.885 29.700 0.038 0.000 1.543 293 E HN -0.013 nan 8.360 nan 0.000 0.584 294 D N 1.307 121.765 120.400 0.097 0.000 2.133 294 D HA -0.132 4.402 4.640 -0.176 0.000 0.195 294 D C 1.599 178.029 176.300 0.218 0.000 0.997 294 D CA 1.295 55.364 54.000 0.115 0.000 0.840 294 D CB 0.163 40.991 40.800 0.046 0.000 0.947 294 D HN 0.154 nan 8.370 nan 0.000 0.452 295 L N -0.044 121.288 121.223 0.181 0.000 2.857 295 L HA 0.286 4.520 4.340 -0.176 0.000 0.249 295 L C 2.032 178.951 176.870 0.081 0.000 1.172 295 L CA -0.270 54.625 54.840 0.092 0.000 0.980 295 L CB 0.283 42.422 42.059 0.132 0.000 1.299 295 L HN -0.129 nan 8.230 nan 0.000 0.535 296 R N 1.061 121.687 120.500 0.209 0.000 2.117 296 R HA -0.224 4.011 4.340 -0.176 0.000 0.243 296 R C 2.433 178.810 176.300 0.129 0.000 1.143 296 R CA 2.149 58.370 56.100 0.203 0.000 0.968 296 R CB -0.238 30.093 30.300 0.051 0.000 0.863 296 R HN 0.575 nan 8.270 nan 0.000 0.444 297 H N -0.266 118.847 119.070 0.072 0.000 2.456 297 H HA -0.097 4.354 4.556 -0.176 0.000 0.296 297 H C 1.768 177.110 175.328 0.024 0.000 1.079 297 H CA 1.147 57.215 56.048 0.032 0.000 1.322 297 H CB -0.396 29.380 29.762 0.023 0.000 1.388 297 H HN 0.320 nan 8.280 nan 0.000 0.538 298 L N 0.189 121.135 121.223 -0.461 0.000 2.509 298 L HA -0.000 4.234 4.340 -0.176 0.000 0.222 298 L C 1.940 178.735 176.870 -0.123 0.000 1.123 298 L CA -0.060 54.622 54.840 -0.263 0.000 0.856 298 L CB 0.034 41.928 42.059 -0.275 0.000 0.985 298 L HN 0.161 nan 8.230 nan 0.000 0.456 299 I N -0.379 120.142 120.570 -0.082 0.000 2.512 299 I HA -0.084 3.981 4.170 -0.176 0.000 0.247 299 I C 2.577 178.431 176.117 -0.438 0.000 1.094 299 I CA 1.122 62.352 61.300 -0.117 0.000 1.427 299 I CB -1.002 37.041 38.000 0.072 0.000 1.149 299 I HN 0.097 nan 8.210 nan 0.000 0.438 300 V N 0.075 119.723 119.914 -0.444 0.000 3.026 300 V HA -0.110 3.904 4.120 -0.176 0.000 0.265 300 V C 2.153 177.864 176.094 -0.638 0.000 1.121 300 V CA 1.779 63.527 62.300 -0.920 0.000 1.142 300 V CB -1.449 30.222 31.823 -0.253 0.000 0.730 300 V HN 0.491 nan 8.190 nan 0.000 0.503 301 S N -0.659 114.841 115.700 -0.335 0.000 2.548 301 S HA 0.237 4.602 4.470 -0.176 0.000 0.215 301 S C 0.980 175.502 174.600 -0.131 0.000 0.976 301 S CA -0.490 57.610 58.200 -0.166 0.000 0.908 301 S CB -0.265 62.889 63.200 -0.076 0.000 0.781 301 S HN 0.699 nan 8.310 nan 0.000 0.519 302 R N 2.355 122.749 120.500 -0.178 0.000 2.582 302 R HA 0.442 4.677 4.340 -0.176 0.000 0.271 302 R C 0.526 176.843 176.300 0.029 0.000 1.078 302 R CA 0.089 56.154 56.100 -0.058 0.000 1.127 302 R CB 0.658 30.931 30.300 -0.045 0.000 1.038 302 R HN 0.464 nan 8.270 nan 0.000 0.500 303 S N 0.030 115.750 115.700 0.035 0.000 2.645 303 S HA 0.057 4.422 4.470 -0.176 0.000 0.266 303 S C 0.963 175.598 174.600 0.058 0.000 1.258 303 S CA -0.693 57.537 58.200 0.051 0.000 0.990 303 S CB 1.524 64.738 63.200 0.023 0.000 0.967 303 S HN 0.548 nan 8.310 nan 0.000 0.556 304 T N 1.238 115.818 114.554 0.043 0.000 2.929 304 T HA -0.027 4.217 4.350 -0.176 0.000 0.271 304 T C 0.966 175.653 174.700 -0.021 0.000 1.085 304 T CA 1.663 63.768 62.100 0.008 0.000 1.125 304 T CB -0.386 68.480 68.868 -0.004 0.000 0.874 304 T HN 0.691 nan 8.240 nan 0.000 0.494 305 E N 0.700 120.889 120.200 -0.018 0.000 2.478 305 E HA 0.345 4.590 4.350 -0.176 0.000 0.194 305 E C 0.825 177.405 176.600 -0.033 0.000 1.045 305 E CA 0.042 56.420 56.400 -0.036 0.000 0.868 305 E CB 0.369 30.052 29.700 -0.029 0.000 0.885 305 E HN 0.383 nan 8.360 nan 0.000 0.505 306 A N 1.468 124.277 122.820 -0.018 0.000 3.355 306 A HA 0.317 4.532 4.320 -0.176 0.000 0.290 306 A C -2.660 174.910 177.584 -0.024 0.000 0.973 306 A CA -1.193 50.834 52.037 -0.017 0.000 0.933 306 A CB 0.215 19.216 19.000 0.002 0.000 1.138 306 A HN -0.083 nan 8.150 nan 0.000 0.490 307 P HA 0.357 nan 4.420 nan 0.000 0.276 307 P C -0.333 176.890 177.300 -0.128 0.000 1.252 307 P CA -0.362 62.701 63.100 -0.062 0.000 0.802 307 P CB 1.293 32.938 31.700 -0.091 0.000 1.035 308 L N 1.964 123.073 121.223 -0.190 0.000 2.305 308 L HA 0.392 4.626 4.340 -0.176 0.000 0.281 308 L C -0.434 176.217 176.870 -0.365 0.000 1.085 308 L CA -0.159 54.482 54.840 -0.332 0.000 0.813 308 L CB -0.230 41.527 42.059 -0.503 0.000 1.157 308 L HN 0.191 nan 8.230 nan 0.000 0.436 309 I N 6.904 127.261 120.570 -0.356 0.000 2.371 309 I HA 0.309 4.373 4.170 -0.176 0.000 0.282 309 I C -0.218 175.676 176.117 -0.371 0.000 1.031 309 I CA -0.372 60.737 61.300 -0.317 0.000 1.180 309 I CB 0.816 38.681 38.000 -0.225 0.000 1.336 309 I HN 0.543 nan 8.210 nan 0.000 0.467 310 I N 5.794 126.110 120.570 -0.424 0.000 2.556 310 I HA 0.166 4.230 4.170 -0.176 0.000 0.284 310 I C 0.635 176.608 176.117 -0.241 0.000 1.114 310 I CA 0.068 61.134 61.300 -0.390 0.000 1.418 310 I CB 0.508 38.272 38.000 -0.393 0.000 1.394 310 I HN 0.554 nan 8.210 nan 0.000 0.552 311 R N 8.776 129.166 120.500 -0.182 0.000 2.358 311 R HA 0.419 4.653 4.340 -0.176 0.000 0.309 311 R C -2.628 173.618 176.300 -0.089 0.000 1.026 311 R CA -1.589 54.429 56.100 -0.137 0.000 0.909 311 R CB 1.310 31.520 30.300 -0.151 0.000 1.153 311 R HN 0.301 nan 8.270 nan 0.000 0.515 312 P HA 0.187 nan 4.420 nan 0.000 0.276 312 P C -0.833 176.457 177.300 -0.017 0.000 1.252 312 P CA -0.091 62.981 63.100 -0.047 0.000 0.802 312 P CB 1.229 32.899 31.700 -0.051 0.000 1.035 313 D N -1.426 118.980 120.400 0.011 0.000 2.755 313 D HA 0.127 4.661 4.640 -0.176 0.000 0.293 313 D C -0.859 175.469 176.300 0.047 0.000 1.642 313 D CA -0.041 53.989 54.000 0.049 0.000 0.825 313 D CB 0.084 40.943 40.800 0.099 0.000 1.303 313 D HN 0.365 nan 8.370 nan 0.000 0.434 314 S N -1.628 114.084 115.700 0.022 0.000 2.588 314 S HA 0.811 5.175 4.470 -0.176 0.000 0.269 314 S C 0.340 174.955 174.600 0.025 0.000 1.157 314 S CA -0.342 57.868 58.200 0.016 0.000 0.824 314 S CB 1.550 64.747 63.200 -0.006 0.000 1.126 314 S HN 0.709 nan 8.310 nan 0.000 0.464 315 G N 1.417 110.240 108.800 0.038 0.000 2.728 315 G HA2 -0.099 3.756 3.960 -0.176 0.000 0.294 315 G HA3 -0.099 3.756 3.960 -0.176 0.000 0.294 315 G C -0.622 174.317 174.900 0.065 0.000 1.342 315 G CA -0.403 44.735 45.100 0.064 0.000 0.866 315 G HN 1.183 nan 8.290 nan 0.000 0.534 316 N N 2.014 120.759 118.700 0.075 0.000 2.440 316 N HA 0.197 4.832 4.740 -0.176 0.000 0.265 316 N C -0.997 174.555 175.510 0.071 0.000 1.239 316 N CA -0.331 52.758 53.050 0.065 0.000 0.909 316 N CB 0.620 39.145 38.487 0.062 0.000 1.066 316 N HN 0.476 nan 8.380 nan 0.000 0.474 320 T N 1.412 116.044 114.554 0.131 0.000 2.777 320 T HA -0.051 4.194 4.350 -0.176 0.000 0.266 320 T C 2.173 176.948 174.700 0.125 0.000 1.040 320 T CA 1.418 63.634 62.100 0.194 0.000 1.141 320 T CB -0.112 68.839 68.868 0.138 0.000 0.868 320 T HN -0.041 nan 8.240 nan 0.000 0.444 321 V N 1.615 121.562 119.914 0.054 0.000 2.295 321 V HA -0.128 3.887 4.120 -0.176 0.000 0.246 321 V C 2.515 178.568 176.094 -0.067 0.000 1.049 321 V CA 1.519 63.808 62.300 -0.020 0.000 1.024 321 V CB -0.677 31.139 31.823 -0.013 0.000 0.648 321 V HN 0.440 nan 8.190 nan 0.000 0.447 322 L N -0.324 120.886 121.223 -0.022 0.000 2.046 322 L HA -0.224 4.010 4.340 -0.176 0.000 0.208 322 L C 2.564 179.418 176.870 -0.027 0.000 1.077 322 L CA 1.994 56.811 54.840 -0.038 0.000 0.747 322 L CB -0.603 41.484 42.059 0.047 0.000 0.896 322 L HN 0.318 nan 8.230 nan 0.000 0.432 323 K N -0.032 120.384 120.400 0.028 0.000 2.103 323 K HA -0.113 4.101 4.320 -0.176 0.000 0.204 323 K C 2.021 178.668 176.600 0.077 0.000 1.052 323 K CA 0.869 57.171 56.287 0.026 0.000 0.945 323 K CB 0.131 32.594 32.500 -0.062 0.000 0.722 323 K HN 0.032 nan 8.250 nan 0.000 0.443 324 V N 1.679 121.660 119.914 0.110 0.000 2.343 324 V HA -0.249 3.766 4.120 -0.176 0.000 0.247 324 V C 2.239 178.285 176.094 -0.079 0.000 1.051 324 V CA 1.564 63.910 62.300 0.077 0.000 1.036 324 V CB -0.301 31.534 31.823 0.020 0.000 0.654 324 V HN 0.336 nan 8.190 nan 0.000 0.451 325 L N -0.017 121.038 121.223 -0.281 0.000 2.083 325 L HA -0.190 4.044 4.340 -0.176 0.000 0.209 325 L C 2.406 179.064 176.870 -0.354 0.000 1.083 325 L CA 1.943 56.382 54.840 -0.668 0.000 0.752 325 L CB -0.653 40.567 42.059 -1.399 0.000 0.899 325 L HN 0.418 nan 8.230 nan 0.000 0.433 326 D N 0.595 120.964 120.400 -0.052 0.000 2.097 326 D HA -0.190 4.344 4.640 -0.176 0.000 0.195 326 D C 2.154 178.562 176.300 0.179 0.000 0.989 326 D CA 1.419 55.542 54.000 0.205 0.000 0.827 326 D CB 0.015 40.911 40.800 0.160 0.000 0.966 326 D HN 0.249 nan 8.370 nan 0.000 0.456 327 I N 0.045 120.690 120.570 0.125 0.000 2.142 327 I HA -0.247 3.817 4.170 -0.176 0.000 0.240 327 I C 2.485 178.724 176.117 0.203 0.000 1.078 327 I CA 0.716 62.110 61.300 0.157 0.000 1.343 327 I CB -0.254 37.854 38.000 0.181 0.000 1.046 327 I HN 0.107 nan 8.210 nan 0.000 0.405 328 L N 0.387 121.724 121.223 0.190 0.000 2.083 328 L HA -0.148 4.087 4.340 -0.176 0.000 0.209 328 L C 2.632 179.724 176.870 0.371 0.000 1.083 328 L CA 1.522 56.544 54.840 0.303 0.000 0.752 328 L CB -1.168 40.953 42.059 0.102 0.000 0.899 328 L HN 0.345 nan 8.230 nan 0.000 0.433 329 G N -0.168 108.831 108.800 0.333 0.000 2.470 329 G HA2 -0.210 3.644 3.960 -0.176 0.000 0.220 329 G HA3 -0.210 3.644 3.960 -0.176 0.000 0.220 329 G C 1.683 176.758 174.900 0.292 0.000 1.121 329 G CA 0.376 45.740 45.100 0.441 0.000 0.766 329 G HN 0.330 nan 8.290 nan 0.000 0.553 330 K N -0.267 120.273 120.400 0.233 0.000 2.361 330 K HA 0.098 4.312 4.320 -0.176 0.000 0.196 330 K C 1.746 178.406 176.600 0.100 0.000 1.039 330 K CA 0.393 56.770 56.287 0.150 0.000 1.001 330 K CB 0.241 32.816 32.500 0.125 0.000 0.795 330 K HN 0.041 nan 8.250 nan 0.000 0.495 331 K N -0.378 120.087 120.400 0.108 0.000 2.367 331 K HA 0.194 4.409 4.320 -0.176 0.000 0.195 331 K C -0.027 176.380 176.600 -0.322 0.000 1.060 331 K CA 0.363 56.588 56.287 -0.104 0.000 1.022 331 K CB 0.580 32.986 32.500 -0.156 0.000 0.894 331 K HN -0.057 nan 8.250 nan 0.000 0.540 332 F N 1.943 121.974 119.950 0.135 0.000 2.593 332 F HA 0.351 4.772 4.527 -0.176 0.000 0.320 332 F C -2.116 173.760 175.800 0.126 0.000 1.060 332 F CA -2.632 55.457 58.000 0.148 0.000 0.940 332 F CB 1.492 40.588 39.000 0.160 0.000 1.268 332 F HN -0.220 nan 8.300 nan 0.000 0.475 333 P HA 0.128 nan 4.420 nan 0.000 0.267 333 P C -0.955 176.440 177.300 0.158 0.000 1.209 333 P CA 0.153 63.368 63.100 0.191 0.000 0.763 333 P CB 1.179 32.984 31.700 0.174 0.000 0.816 334 V N 4.069 124.057 119.914 0.123 0.000 2.555 334 V HA 0.443 4.457 4.120 -0.176 0.000 0.302 334 V C 0.867 176.982 176.094 0.036 0.000 1.038 334 V CA -0.305 62.054 62.300 0.097 0.000 0.887 334 V CB 1.887 33.775 31.823 0.108 0.000 0.991 334 V HN 0.746 nan 8.190 nan 0.000 0.434 335 T N 0.776 115.343 114.554 0.021 0.000 2.949 335 T HA 0.686 4.931 4.350 -0.176 0.000 0.287 335 T C -0.623 174.066 174.700 -0.019 0.000 1.034 335 T CA -0.759 61.342 62.100 0.001 0.000 1.018 335 T CB 2.247 71.119 68.868 0.007 0.000 1.135 335 T HN 0.695 nan 8.240 nan 0.000 0.532 336 E N 1.449 121.634 120.200 -0.024 0.000 2.165 336 E HA 0.329 4.573 4.350 -0.176 0.000 0.266 336 E C -0.284 176.315 176.600 -0.001 0.000 0.889 336 E CA -0.880 55.499 56.400 -0.035 0.000 0.756 336 E CB 0.884 30.544 29.700 -0.065 0.000 1.131 336 E HN 0.743 nan 8.360 nan 0.000 0.411 337 N N 1.913 120.633 118.700 0.032 0.000 2.285 337 N HA -0.077 4.558 4.740 -0.176 0.000 0.262 337 N C 0.864 176.400 175.510 0.043 0.000 1.299 337 N CA 0.335 53.413 53.050 0.047 0.000 0.930 337 N CB 0.347 38.879 38.487 0.075 0.000 1.157 337 N HN 0.390 nan 8.380 nan 0.000 0.532 338 S N -1.766 113.960 115.700 0.043 0.000 2.469 338 S HA -0.082 4.283 4.470 -0.176 0.000 0.238 338 S C 1.119 175.751 174.600 0.053 0.000 0.998 338 S CA 0.604 58.825 58.200 0.036 0.000 0.957 338 S CB -0.284 62.934 63.200 0.029 0.000 0.764 338 S HN 0.490 nan 8.310 nan 0.000 0.514 339 K N 0.771 121.233 120.400 0.104 0.000 2.404 339 K HA 0.249 4.463 4.320 -0.176 0.000 0.194 339 K C 1.386 178.072 176.600 0.144 0.000 1.023 339 K CA 0.618 57.006 56.287 0.169 0.000 1.094 339 K CB -0.188 32.468 32.500 0.260 0.000 0.841 339 K HN 0.608 nan 8.250 nan 0.000 0.523 340 G N 0.945 109.767 108.800 0.036 0.000 2.141 340 G HA2 -0.271 3.584 3.960 -0.176 0.000 0.242 340 G HA3 -0.271 3.584 3.960 -0.176 0.000 0.242 340 G C -0.376 174.337 174.900 -0.313 0.000 0.982 340 G CA -0.144 44.871 45.100 -0.142 0.000 0.662 340 G HN 0.251 nan 8.290 nan 0.000 0.527 341 Y N 0.936 121.211 120.300 -0.041 0.000 2.361 341 Y HA 0.545 4.990 4.550 -0.176 0.000 0.332 341 Y C 1.127 176.975 175.900 -0.087 0.000 1.101 341 Y CA -0.735 57.332 58.100 -0.056 0.000 1.137 341 Y CB 1.041 39.508 38.460 0.011 0.000 1.207 341 Y HN -0.011 nan 8.280 nan 0.000 0.463 342 K N 2.774 123.117 120.400 -0.095 0.000 2.382 342 K HA 0.308 4.523 4.320 -0.176 0.000 0.275 342 K C -1.252 175.393 176.600 0.075 0.000 1.009 342 K CA -0.311 55.856 56.287 -0.200 0.000 0.970 342 K CB 0.635 32.660 32.500 -0.792 0.000 0.934 342 K HN 0.367 nan 8.250 nan 0.000 0.479 343 L N 3.894 125.175 121.223 0.098 0.000 2.438 343 L HA 0.332 4.567 4.340 -0.176 0.000 0.270 343 L C -0.927 176.029 176.870 0.144 0.000 0.972 343 L CA -0.455 54.480 54.840 0.158 0.000 0.831 343 L CB 1.415 43.521 42.059 0.079 0.000 1.273 343 L HN 0.541 nan 8.230 nan 0.000 0.405 344 L N 5.662 126.976 121.223 0.152 0.000 2.476 344 L HA 0.368 4.602 4.340 -0.176 0.000 0.264 344 L C -1.728 175.067 176.870 -0.124 0.000 1.224 344 L CA -1.614 53.248 54.840 0.036 0.000 0.821 344 L CB 0.150 42.170 42.059 -0.064 0.000 1.101 344 L HN 0.525 nan 8.230 nan 0.000 0.488 345 P HA 0.038 nan 4.420 nan 0.000 0.270 345 P C -2.205 174.746 177.300 -0.582 0.000 1.223 345 P CA -1.287 61.512 63.100 -0.502 0.000 0.785 345 P CB -0.018 31.144 31.700 -0.895 0.000 0.923 346 P HA -0.166 nan 4.420 nan 0.000 0.221 346 P C 1.041 178.195 177.300 -0.243 0.000 1.145 346 P CA 1.752 64.696 63.100 -0.261 0.000 0.795 346 P CB -0.498 31.126 31.700 -0.126 0.000 0.775 347 Y N -1.509 118.735 120.300 -0.093 0.000 2.471 347 Y HA 0.538 4.983 4.550 -0.176 0.000 0.286 347 Y C 0.473 176.244 175.900 -0.214 0.000 1.188 347 Y CA -1.340 56.684 58.100 -0.126 0.000 1.286 347 Y CB -0.810 37.596 38.460 -0.090 0.000 1.072 347 Y HN -0.201 nan 8.280 nan 0.000 0.517 348 L N 1.742 122.781 121.223 -0.307 0.000 2.439 348 L HA 0.670 4.904 4.340 -0.176 0.000 0.270 348 L C -1.255 175.427 176.870 -0.313 0.000 0.972 348 L CA -1.005 53.633 54.840 -0.336 0.000 0.836 348 L CB 1.399 43.148 42.059 -0.516 0.000 1.255 348 L HN 0.016 nan 8.230 nan 0.000 0.404 349 R N 2.948 123.273 120.500 -0.292 0.000 2.869 349 R HA 0.830 5.064 4.340 -0.176 0.000 0.263 349 R C -1.585 174.549 176.300 -0.276 0.000 1.066 349 R CA -0.851 55.100 56.100 -0.250 0.000 0.960 349 R CB 2.288 32.471 30.300 -0.194 0.000 1.221 349 R HN 0.404 nan 8.270 nan 0.000 0.474 350 V N 1.473 121.233 119.914 -0.257 0.000 2.823 350 V HA 0.593 4.608 4.120 -0.176 0.000 0.312 350 V C -0.424 175.504 176.094 -0.277 0.000 1.072 350 V CA -0.888 61.253 62.300 -0.266 0.000 0.937 350 V CB 2.581 34.243 31.823 -0.268 0.000 1.013 350 V HN 0.645 nan 8.190 nan 0.000 0.430 351 I N 2.893 123.315 120.570 -0.246 0.000 2.478 351 I HA 0.532 4.596 4.170 -0.176 0.000 0.287 351 I C -1.053 174.955 176.117 -0.182 0.000 1.042 351 I CA -0.596 60.558 61.300 -0.243 0.000 1.067 351 I CB 1.951 39.870 38.000 -0.134 0.000 1.233 351 I HN 0.737 nan 8.210 nan 0.000 0.431 352 Q N 5.669 125.325 119.800 -0.240 0.000 2.398 352 Q HA 0.510 4.745 4.340 -0.176 0.000 0.251 352 Q C -0.084 175.965 176.000 0.083 0.000 0.999 352 Q CA -0.249 55.518 55.803 -0.061 0.000 0.874 352 Q CB 1.536 30.263 28.738 -0.018 0.000 1.215 352 Q HN 0.751 nan 8.270 nan 0.000 0.470 353 G N 3.007 111.895 108.800 0.147 0.000 3.899 353 G HA2 0.183 4.037 3.960 -0.176 0.000 0.293 353 G HA3 0.183 4.037 3.960 -0.176 0.000 0.293 353 G C -0.735 174.294 174.900 0.214 0.000 1.054 353 G CA -0.276 44.995 45.100 0.284 0.000 0.846 353 G HN 0.588 nan 8.290 nan 0.000 0.525 354 D N -1.231 119.251 120.400 0.138 0.000 2.646 354 D HA 0.467 5.001 4.640 -0.176 0.000 0.245 354 D C 1.027 177.380 176.300 0.088 0.000 1.099 354 D CA 0.317 54.378 54.000 0.103 0.000 0.849 354 D CB 1.310 42.156 40.800 0.077 0.000 1.448 354 D HN 0.240 nan 8.370 nan 0.000 0.489 355 G N 1.887 110.730 108.800 0.071 0.000 2.225 355 G HA2 -0.206 3.648 3.960 -0.176 0.000 0.267 355 G HA3 -0.206 3.648 3.960 -0.176 0.000 0.267 355 G C 0.036 174.964 174.900 0.047 0.000 1.024 355 G CA 0.463 45.596 45.100 0.054 0.000 0.784 355 G HN 0.535 nan 8.290 nan 0.000 0.507 356 V N 1.482 121.428 119.914 0.052 0.000 2.383 356 V HA 0.610 4.624 4.120 -0.176 0.000 0.275 356 V C 0.179 176.264 176.094 -0.016 0.000 1.036 356 V CA 0.188 62.500 62.300 0.019 0.000 0.889 356 V CB 1.407 33.266 31.823 0.059 0.000 0.985 356 V HN 0.643 nan 8.190 nan 0.000 0.459 357 D N 2.873 123.250 120.400 -0.039 0.000 2.652 357 D HA 0.292 4.826 4.640 -0.176 0.000 0.285 357 D C 0.923 177.192 176.300 -0.052 0.000 1.173 357 D CA -0.869 53.115 54.000 -0.027 0.000 0.981 357 D CB 1.250 42.055 40.800 0.008 0.000 1.440 357 D HN 0.280 nan 8.370 nan 0.000 0.485 358 I N -0.087 120.474 120.570 -0.016 0.000 2.315 358 I HA -0.274 3.790 4.170 -0.176 0.000 0.251 358 I C 0.852 176.935 176.117 -0.057 0.000 1.125 358 I CA 1.380 62.664 61.300 -0.027 0.000 1.392 358 I CB -0.080 37.939 38.000 0.032 0.000 1.065 358 I HN 0.280 nan 8.210 nan 0.000 0.424 359 N N 0.098 118.775 118.700 -0.038 0.000 2.220 359 N HA -0.118 4.516 4.740 -0.176 0.000 0.182 359 N C 1.882 177.354 175.510 -0.063 0.000 1.023 359 N CA 2.057 55.081 53.050 -0.043 0.000 0.856 359 N CB -0.674 37.803 38.487 -0.016 0.000 0.997 359 N HN 0.473 nan 8.380 nan 0.000 0.429 360 T N -0.116 114.403 114.554 -0.059 0.000 2.951 360 T HA -0.036 4.208 4.350 -0.176 0.000 0.268 360 T C 2.021 176.641 174.700 -0.133 0.000 1.073 360 T CA 0.421 62.482 62.100 -0.065 0.000 1.134 360 T CB -0.374 68.476 68.868 -0.030 0.000 0.884 360 T HN 0.016 nan 8.240 nan 0.000 0.479 361 L N 1.504 122.606 121.223 -0.201 0.000 2.012 361 L HA -0.046 4.189 4.340 -0.176 0.000 0.210 361 L C 2.725 179.376 176.870 -0.365 0.000 1.073 361 L CA 2.225 56.833 54.840 -0.386 0.000 0.748 361 L CB -1.188 40.631 42.059 -0.400 0.000 0.891 361 L HN 0.323 nan 8.230 nan 0.000 0.431 362 Q N 0.100 119.748 119.800 -0.253 0.000 2.096 362 Q HA -0.242 3.993 4.340 -0.176 0.000 0.204 362 Q C 2.006 177.864 176.000 -0.237 0.000 0.982 362 Q CA 2.338 57.992 55.803 -0.248 0.000 0.850 362 Q CB -0.330 28.333 28.738 -0.124 0.000 0.901 362 Q HN 0.700 nan 8.270 nan 0.000 0.422 363 E N -0.191 119.922 120.200 -0.146 0.000 2.077 363 E HA -0.154 4.090 4.350 -0.176 0.000 0.193 363 E C 2.098 178.645 176.600 -0.089 0.000 0.989 363 E CA 1.374 57.722 56.400 -0.087 0.000 0.800 363 E CB -0.210 29.464 29.700 -0.044 0.000 0.746 363 E HN 0.471 nan 8.360 nan 0.000 0.452 364 I N 1.204 121.709 120.570 -0.109 0.000 2.202 364 I HA -0.224 3.841 4.170 -0.176 0.000 0.242 364 I C 2.698 178.779 176.117 -0.059 0.000 1.091 364 I CA 0.980 62.258 61.300 -0.037 0.000 1.368 364 I CB -0.497 37.528 38.000 0.040 0.000 1.058 364 I HN 0.063 nan 8.210 nan 0.000 0.410 365 V N -0.800 118.974 119.914 -0.233 0.000 2.515 365 V HA -0.213 3.801 4.120 -0.176 0.000 0.250 365 V C 2.369 178.264 176.094 -0.332 0.000 1.058 365 V CA 2.025 64.136 62.300 -0.314 0.000 1.064 365 V CB -0.849 30.586 31.823 -0.647 0.000 0.675 365 V HN 0.384 nan 8.190 nan 0.000 0.461 366 E N 2.250 122.223 120.200 -0.378 0.000 2.106 366 E HA 0.095 4.340 4.350 -0.176 0.000 0.192 366 E C 1.535 178.191 176.600 0.094 0.000 0.984 366 E CA 1.011 57.401 56.400 -0.017 0.000 0.806 366 E CB -0.950 28.763 29.700 0.021 0.000 0.750 366 E HN 0.740 nan 8.360 nan 0.000 0.458 370 Q N 1.246 121.201 119.800 0.257 0.000 2.167 370 Q HA 0.013 4.247 4.340 -0.176 0.000 0.202 370 Q C 0.958 177.055 176.000 0.162 0.000 0.970 370 Q CA 1.076 56.990 55.803 0.185 0.000 0.855 370 Q CB 0.206 29.031 28.738 0.144 0.000 0.911 370 Q HN 0.150 nan 8.270 nan 0.000 0.438 371 K N 0.660 121.191 120.400 0.218 0.000 2.437 371 K HA 0.037 4.251 4.320 -0.176 0.000 0.198 371 K C 0.005 176.658 176.600 0.088 0.000 1.024 371 K CA -0.143 56.269 56.287 0.208 0.000 1.148 371 K CB 0.530 33.255 32.500 0.375 0.000 0.860 371 K HN -0.001 nan 8.250 nan 0.000 0.515 372 K N -0.692 119.779 120.400 0.119 0.000 3.129 372 K HA -0.182 4.033 4.320 -0.176 0.000 0.273 372 K C -0.988 175.621 176.600 0.014 0.000 1.123 372 K CA 0.677 56.953 56.287 -0.018 0.000 0.800 372 K CB -1.979 30.345 32.500 -0.294 0.000 1.238 372 K HN 0.237 nan 8.250 nan 0.000 0.492 373 W N 0.961 122.441 121.300 0.301 0.000 2.429 373 W HA 0.339 4.894 4.660 -0.176 0.000 0.314 373 W C 1.056 177.710 176.519 0.225 0.000 1.062 373 W CA -0.529 56.948 57.345 0.220 0.000 1.211 373 W CB 1.392 30.929 29.460 0.128 0.000 1.305 373 W HN 0.021 nan 8.180 nan 0.000 0.476 374 S N 2.566 118.518 115.700 0.420 0.000 2.572 374 S HA 0.016 4.380 4.470 -0.176 0.000 0.279 374 S C 0.944 175.648 174.600 0.175 0.000 1.341 374 S CA -0.267 58.054 58.200 0.201 0.000 1.043 374 S CB 0.503 63.806 63.200 0.172 0.000 0.887 374 S HN 0.425 nan 8.310 nan 0.000 0.516 375 I N 3.949 124.579 120.570 0.100 0.000 2.916 375 I HA -0.016 4.048 4.170 -0.176 0.000 0.267 375 I C 2.068 178.244 176.117 0.099 0.000 1.263 375 I CA 1.013 62.391 61.300 0.131 0.000 1.471 375 I CB -0.646 37.448 38.000 0.156 0.000 1.089 375 I HN 0.754 nan 8.210 nan 0.000 0.468 376 E N 0.296 120.544 120.200 0.080 0.000 2.204 376 E HA -0.182 4.063 4.350 -0.176 0.000 0.195 376 E C 1.694 178.305 176.600 0.019 0.000 0.990 376 E CA 0.751 57.183 56.400 0.053 0.000 0.821 376 E CB -0.145 29.584 29.700 0.048 0.000 0.750 376 E HN 0.534 nan 8.360 nan 0.000 0.477 377 N N 0.248 118.968 118.700 0.033 0.000 2.270 377 N HA -0.060 4.575 4.740 -0.176 0.000 0.181 377 N C 0.078 175.512 175.510 -0.126 0.000 1.016 377 N CA 0.689 53.722 53.050 -0.028 0.000 0.870 377 N CB 0.488 38.989 38.487 0.023 0.000 0.979 377 N HN -0.043 nan 8.380 nan 0.000 0.431 378 V N 0.305 120.134 119.914 -0.142 0.000 2.656 378 V HA 0.363 4.378 4.120 -0.176 0.000 0.307 378 V C -0.080 175.760 176.094 -0.423 0.000 1.051 378 V CA -0.669 61.435 62.300 -0.326 0.000 0.893 378 V CB 2.203 33.778 31.823 -0.414 0.000 0.999 378 V HN -0.085 nan 8.190 nan 0.000 0.426 379 S N 2.393 117.782 115.700 -0.519 0.000 2.689 379 S HA 0.888 5.253 4.470 -0.176 0.000 0.306 379 S C -1.119 173.017 174.600 -0.774 0.000 1.104 379 S CA -0.360 57.603 58.200 -0.395 0.000 0.973 379 S CB 1.548 64.676 63.200 -0.120 0.000 1.121 379 S HN 0.453 nan 8.310 nan 0.000 0.523 380 F N -0.192 119.707 119.950 -0.085 0.000 2.611 380 F HA 0.761 5.183 4.527 -0.176 0.000 0.324 380 F C 0.663 176.307 175.800 -0.261 0.000 1.061 380 F CA -0.719 57.202 58.000 -0.132 0.000 0.954 380 F CB 1.953 40.873 39.000 -0.133 0.000 1.301 380 F HN 0.676 nan 8.300 nan 0.000 0.482 381 G N -0.025 108.711 108.800 -0.106 0.000 2.638 381 G HA2 0.537 4.392 3.960 -0.176 0.000 0.302 381 G HA3 0.537 4.392 3.960 -0.176 0.000 0.302 381 G C -1.891 172.868 174.900 -0.236 0.000 1.365 381 G CA -0.748 43.993 45.100 -0.599 0.000 0.987 381 G HN 0.615 nan 8.290 nan 0.000 0.495 382 S N -0.186 115.331 115.700 -0.306 0.000 2.540 382 S HA 0.783 5.147 4.470 -0.176 0.000 0.275 382 S C 0.607 175.178 174.600 -0.048 0.000 1.123 382 S CA 0.258 58.397 58.200 -0.101 0.000 0.907 382 S CB 1.557 64.675 63.200 -0.137 0.000 1.081 382 S HN 1.168 nan 8.310 nan 0.000 0.476 383 G N 2.540 111.375 108.800 0.057 0.000 2.727 383 G HA2 0.397 4.252 3.960 -0.176 0.000 0.212 383 G HA3 0.397 4.252 3.960 -0.176 0.000 0.212 383 G C 1.290 176.224 174.900 0.056 0.000 2.076 383 G CA 0.425 45.578 45.100 0.088 0.000 0.744 383 G HN 1.008 nan 8.290 nan 0.000 0.775 384 G N 0.963 109.806 108.800 0.071 0.000 2.469 384 G HA2 0.018 3.873 3.960 -0.176 0.000 0.220 384 G HA3 0.018 3.873 3.960 -0.176 0.000 0.220 384 G C 1.956 176.896 174.900 0.066 0.000 1.136 384 G CA 1.925 47.068 45.100 0.070 0.000 0.759 384 G HN 0.837 nan 8.290 nan 0.000 0.562 385 A N -0.077 122.773 122.820 0.051 0.000 2.019 385 A HA 0.142 4.357 4.320 -0.176 0.000 0.219 385 A C 2.306 179.913 177.584 0.038 0.000 1.164 385 A CA 1.570 53.635 52.037 0.047 0.000 0.644 385 A CB -0.240 18.779 19.000 0.033 0.000 0.805 385 A HN 0.433 nan 8.150 nan 0.000 0.449 386 L N -1.347 119.879 121.223 0.005 0.000 2.162 386 L HA 0.208 4.442 4.340 -0.176 0.000 0.205 386 L C 1.658 178.524 176.870 -0.007 0.000 1.086 386 L CA 1.532 56.350 54.840 -0.037 0.000 0.778 386 L CB 0.009 41.975 42.059 -0.154 0.000 0.928 386 L HN 0.336 nan 8.230 nan 0.000 0.446 387 L N -1.699 119.549 121.223 0.043 0.000 2.966 387 L HA 0.264 4.498 4.340 -0.176 0.000 0.262 387 L C 1.514 178.535 176.870 0.252 0.000 1.165 387 L CA -0.029 54.891 54.840 0.134 0.000 0.978 387 L CB 0.429 42.554 42.059 0.110 0.000 1.337 387 L HN 0.256 nan 8.230 nan 0.000 0.563 388 Q N 0.786 120.691 119.800 0.175 0.000 2.586 388 Q HA 0.084 4.319 4.340 -0.176 0.000 0.243 388 Q C 1.132 177.233 176.000 0.168 0.000 0.846 388 Q CA 0.671 56.571 55.803 0.161 0.000 0.959 388 Q CB 0.547 29.346 28.738 0.102 0.000 1.227 388 Q HN 0.079 nan 8.270 nan 0.000 0.611 389 K N 1.221 121.704 120.400 0.137 0.000 3.006 389 K HA 0.262 4.477 4.320 -0.176 0.000 0.265 389 K C -1.061 175.628 176.600 0.149 0.000 1.279 389 K CA 0.015 56.375 56.287 0.123 0.000 1.229 389 K CB -0.658 31.895 32.500 0.088 0.000 1.555 389 K HN 0.152 nan 8.250 nan 0.000 0.300 390 L N 0.402 121.761 121.223 0.226 0.000 2.388 390 L HA 0.469 4.703 4.340 -0.176 0.000 0.264 390 L C -0.143 176.928 176.870 0.334 0.000 0.998 390 L CA -0.950 54.053 54.840 0.271 0.000 0.817 390 L CB 2.362 44.624 42.059 0.337 0.000 1.338 390 L HN 0.235 nan 8.230 nan 0.000 0.414 391 T N -2.839 111.792 114.554 0.128 0.000 2.887 391 T HA 0.367 4.612 4.350 -0.176 0.000 0.292 391 T C 0.545 174.864 174.700 -0.635 0.000 1.087 391 T CA -0.831 61.104 62.100 -0.275 0.000 1.009 391 T CB 2.163 70.910 68.868 -0.202 0.000 1.203 391 T HN 0.630 nan 8.240 nan 0.000 0.518 392 R N 0.387 120.136 120.500 -1.251 0.000 2.193 392 R HA -0.099 4.135 4.340 -0.176 0.000 0.229 392 R C 1.455 177.538 176.300 -0.361 0.000 1.110 392 R CA 2.032 57.534 56.100 -0.997 0.000 0.988 392 R CB -0.314 29.328 30.300 -1.095 0.000 0.871 392 R HN 0.833 nan 8.270 nan 0.000 0.458 393 D N -0.043 120.189 120.400 -0.281 0.000 2.340 393 D HA -0.127 4.407 4.640 -0.176 0.000 0.220 393 D C 1.799 178.050 176.300 -0.082 0.000 1.039 393 D CA 0.097 54.010 54.000 -0.145 0.000 0.866 393 D CB 0.019 40.750 40.800 -0.115 0.000 0.913 393 D HN 0.218 nan 8.370 nan 0.000 0.523 394 L N 0.385 121.560 121.223 -0.080 0.000 2.046 394 L HA -0.049 4.185 4.340 -0.176 0.000 0.208 394 L C 1.808 178.642 176.870 -0.061 0.000 1.077 394 L CA 1.643 56.450 54.840 -0.055 0.000 0.747 394 L CB -0.248 41.757 42.059 -0.089 0.000 0.896 394 L HN 0.061 nan 8.230 nan 0.000 0.432 395 L N -1.276 119.916 121.223 -0.051 0.000 2.906 395 L HA 0.264 4.498 4.340 -0.176 0.000 0.255 395 L C 0.157 177.018 176.870 -0.016 0.000 1.166 395 L CA -0.128 54.702 54.840 -0.017 0.000 0.977 395 L CB -0.305 41.759 42.059 0.008 0.000 1.313 395 L HN 0.269 nan 8.230 nan 0.000 0.549 396 N N -0.287 118.386 118.700 -0.045 0.000 2.714 396 N HA -0.173 4.462 4.740 -0.176 0.000 0.253 396 N C -0.198 175.231 175.510 -0.135 0.000 1.024 396 N CA -0.061 52.942 53.050 -0.079 0.000 0.726 396 N CB -1.235 37.219 38.487 -0.056 0.000 0.908 396 N HN 0.296 nan 8.380 nan 0.000 0.542 397 C N 0.872 120.102 119.300 -0.118 0.000 2.657 397 C HA 0.406 4.761 4.460 -0.176 0.000 0.404 397 C C 1.096 175.874 174.990 -0.354 0.000 1.369 397 C CA -0.188 58.681 59.018 -0.247 0.000 1.665 397 C CB -0.102 27.768 27.740 0.216 0.000 2.453 397 C HN 0.464 nan 8.230 nan 0.000 0.599 398 S N 2.537 117.848 115.700 -0.649 0.000 2.549 398 S HA 0.751 5.115 4.470 -0.176 0.000 0.280 398 S C -1.283 173.046 174.600 -0.451 0.000 1.109 398 S CA -0.428 57.541 58.200 -0.385 0.000 0.905 398 S CB 0.973 64.012 63.200 -0.268 0.000 1.081 398 S HN 0.570 nan 8.310 nan 0.000 0.477 399 F N 4.122 123.896 119.950 -0.293 0.000 2.467 399 F HA 0.732 5.156 4.527 -0.172 0.000 0.336 399 F C -0.425 175.231 175.800 -0.239 0.000 1.123 399 F CA -0.377 57.486 58.000 -0.229 0.000 0.964 399 F CB 0.988 40.033 39.000 0.075 0.000 1.136 399 F HN 0.404 nan 8.300 nan 0.000 0.447 400 K N 4.830 124.812 120.400 -0.698 0.000 2.508 400 K HA 0.298 4.513 4.320 -0.176 0.000 0.260 400 K C -1.495 174.928 176.600 -0.295 0.000 0.949 400 K CA -0.639 55.431 56.287 -0.363 0.000 0.834 400 K CB 1.751 34.093 32.500 -0.263 0.000 1.365 400 K HN 0.711 nan 8.250 nan 0.000 0.437 401 C N 2.129 121.417 119.300 -0.020 0.000 2.499 401 C HA 0.315 4.669 4.460 -0.176 0.000 0.386 401 C C 1.523 176.648 174.990 0.224 0.000 1.293 401 C CA 0.216 59.294 59.018 0.101 0.000 1.884 401 C CB -1.122 26.716 27.740 0.163 0.000 2.509 401 C HN 0.842 nan 8.230 nan 0.000 0.566 402 S N 3.502 119.410 115.700 0.346 0.000 2.632 402 S HA 0.248 4.612 4.470 -0.176 0.000 0.237 402 S C -0.354 174.495 174.600 0.415 0.000 1.037 402 S CA -0.176 58.257 58.200 0.388 0.000 1.009 402 S CB 0.060 63.489 63.200 0.381 0.000 0.974 402 S HN 0.955 nan 8.310 nan 0.000 0.544 403 Y N 1.179 121.631 120.300 0.253 0.000 2.521 403 Y HA 0.568 5.013 4.550 -0.176 0.000 0.332 403 Y C -1.436 174.539 175.900 0.124 0.000 1.121 403 Y CA -1.067 57.112 58.100 0.131 0.000 1.037 403 Y CB 1.850 40.291 38.460 -0.031 0.000 1.330 403 Y HN 0.344 nan 8.280 nan 0.000 0.452 404 V N 2.363 121.951 119.914 -0.544 0.000 3.114 404 V HA 0.894 4.908 4.120 -0.176 0.000 0.308 404 V C -1.966 173.729 176.094 -0.666 0.000 1.168 404 V CA -1.042 60.995 62.300 -0.437 0.000 1.015 404 V CB 1.636 33.352 31.823 -0.179 0.000 1.050 404 V HN 0.609 nan 8.190 nan 0.000 0.433 405 V N 1.663 121.342 119.914 -0.391 0.000 2.407 405 V HA 0.685 4.699 4.120 -0.176 0.000 0.291 405 V C -0.030 175.958 176.094 -0.176 0.000 1.018 405 V CA 0.045 62.175 62.300 -0.284 0.000 0.842 405 V CB 1.622 33.345 31.823 -0.166 0.000 0.996 405 V HN 1.114 nan 8.190 nan 0.000 0.426 406 T N 3.741 118.207 114.554 -0.145 0.000 2.841 406 T HA 0.395 4.639 4.350 -0.176 0.000 0.285 406 T C 0.315 174.967 174.700 -0.079 0.000 0.991 406 T CA -0.473 61.560 62.100 -0.112 0.000 0.966 406 T CB 0.773 69.581 68.868 -0.098 0.000 0.962 406 T HN 0.798 nan 8.240 nan 0.000 0.438 407 N N 1.709 120.367 118.700 -0.070 0.000 2.735 407 N HA -0.231 4.403 4.740 -0.176 0.000 0.248 407 N C 1.030 176.517 175.510 -0.038 0.000 1.083 407 N CA 0.592 53.613 53.050 -0.048 0.000 0.703 407 N CB -0.929 37.534 38.487 -0.041 0.000 1.005 407 N HN 1.210 nan 8.380 nan 0.000 0.550 408 G N -1.125 107.650 108.800 -0.041 0.000 2.175 408 G HA2 -0.327 3.528 3.960 -0.176 0.000 0.265 408 G HA3 -0.327 3.528 3.960 -0.176 0.000 0.265 408 G C 0.011 174.899 174.900 -0.021 0.000 0.979 408 G CA 0.787 45.872 45.100 -0.025 0.000 0.663 408 G HN 0.397 nan 8.290 nan 0.000 0.533 409 L N 0.514 121.716 121.223 -0.036 0.000 2.329 409 L HA 0.682 4.916 4.340 -0.176 0.000 0.279 409 L C 1.115 177.947 176.870 -0.062 0.000 1.014 409 L CA -0.694 54.130 54.840 -0.026 0.000 0.814 409 L CB 1.884 43.931 42.059 -0.019 0.000 1.257 409 L HN 0.151 nan 8.230 nan 0.000 0.424 410 G N 1.984 110.774 108.800 -0.017 0.000 2.442 410 G HA2 0.464 4.318 3.960 -0.176 0.000 0.249 410 G HA3 0.464 4.318 3.960 -0.176 0.000 0.249 410 G C -0.668 174.195 174.900 -0.061 0.000 1.263 410 G CA -0.170 44.883 45.100 -0.079 0.000 0.846 410 G HN 0.314 nan 8.290 nan 0.000 0.555 411 V N 3.026 122.814 119.914 -0.211 0.000 2.525 411 V HA 0.233 4.247 4.120 -0.176 0.000 0.299 411 V C -0.774 175.358 176.094 0.063 0.000 1.034 411 V CA -1.379 60.895 62.300 -0.044 0.000 0.863 411 V CB 1.806 33.586 31.823 -0.071 0.000 0.999 411 V HN 0.692 nan 8.190 nan 0.000 0.423 412 N N 3.376 122.187 118.700 0.185 0.000 2.411 412 N HA 0.385 5.019 4.740 -0.176 0.000 0.259 412 N C -0.409 175.274 175.510 0.288 0.000 1.103 412 N CA 0.000 53.208 53.050 0.262 0.000 0.954 412 N CB 1.823 40.427 38.487 0.195 0.000 1.085 412 N HN 0.433 nan 8.380 nan 0.000 0.485 413 V N 3.588 123.678 119.914 0.294 0.000 2.630 413 V HA 0.721 4.735 4.120 -0.176 0.000 0.305 413 V C -0.205 176.129 176.094 0.400 0.000 1.046 413 V CA -0.608 61.846 62.300 0.256 0.000 0.934 413 V CB 0.735 32.653 31.823 0.159 0.000 1.003 413 V HN 0.651 nan 8.190 nan 0.000 0.451 414 F N 1.225 121.224 119.950 0.082 0.000 2.799 414 F HA 0.667 5.088 4.527 -0.176 0.000 0.316 414 F C -1.135 174.700 175.800 0.058 0.000 1.155 414 F CA -1.478 56.570 58.000 0.081 0.000 0.916 414 F CB 1.363 40.405 39.000 0.069 0.000 1.294 414 F HN 0.515 nan 8.300 nan 0.000 0.447 415 K N 0.384 120.847 120.400 0.105 0.000 2.221 415 K HA 0.764 4.978 4.320 -0.176 0.000 0.243 415 K C -1.850 174.860 176.600 0.183 0.000 0.968 415 K CA -0.780 55.507 56.287 -0.000 0.000 0.846 415 K CB 2.335 34.849 32.500 0.024 0.000 1.141 415 K HN 0.736 nan 8.250 nan 0.000 0.434 416 D N 1.587 122.053 120.400 0.109 0.000 3.036 416 D HA 0.246 4.780 4.640 -0.176 0.000 0.244 416 D C -2.647 173.702 176.300 0.081 0.000 1.337 416 D CA -0.954 53.142 54.000 0.160 0.000 0.829 416 D CB 0.645 41.628 40.800 0.305 0.000 1.478 416 D HN 0.381 nan 8.370 nan 0.000 0.570 417 P HA -0.006 nan 4.420 nan 0.000 0.263 417 P C 1.151 178.471 177.300 0.033 0.000 1.195 417 P CA -0.322 62.796 63.100 0.031 0.000 0.762 417 P CB 1.396 33.111 31.700 0.025 0.000 0.799 418 V N 3.676 123.605 119.914 0.026 0.000 2.392 418 V HA -0.268 3.746 4.120 -0.176 0.000 0.249 418 V C 1.744 177.850 176.094 0.021 0.000 1.059 418 V CA 2.684 64.999 62.300 0.025 0.000 1.051 418 V CB -0.884 30.950 31.823 0.019 0.000 0.658 418 V HN 0.679 nan 8.190 nan 0.000 0.455 419 A N -1.235 121.595 122.820 0.017 0.000 2.251 419 A HA 0.153 4.368 4.320 -0.176 0.000 0.209 419 A C 0.852 178.445 177.584 0.015 0.000 1.187 419 A CA 0.835 52.880 52.037 0.014 0.000 0.823 419 A CB -0.083 18.923 19.000 0.010 0.000 0.846 419 A HN 0.588 nan 8.150 nan 0.000 0.486 420 D N -1.455 118.956 120.400 0.019 0.000 2.527 420 D HA 0.291 4.826 4.640 -0.176 0.000 0.242 420 D C -2.504 173.811 176.300 0.026 0.000 1.285 420 D CA -1.347 52.664 54.000 0.019 0.000 0.886 420 D CB 1.161 41.970 40.800 0.014 0.000 1.402 420 D HN -0.108 nan 8.370 nan 0.000 0.528 421 P HA -0.050 nan 4.420 nan 0.000 0.221 421 P C 1.079 178.397 177.300 0.030 0.000 1.145 421 P CA 0.614 63.733 63.100 0.032 0.000 0.795 421 P CB 0.342 32.057 31.700 0.025 0.000 0.775 422 N N -0.547 118.167 118.700 0.023 0.000 2.453 422 N HA -0.087 4.547 4.740 -0.176 0.000 0.183 422 N C 1.126 176.649 175.510 0.021 0.000 1.041 422 N CA 0.944 54.005 53.050 0.019 0.000 0.900 422 N CB -0.159 38.336 38.487 0.013 0.000 0.961 422 N HN 0.301 nan 8.380 nan 0.000 0.443 423 K N 0.659 121.075 120.400 0.027 0.000 2.417 423 K HA 0.087 4.301 4.320 -0.176 0.000 0.196 423 K C 0.562 177.196 176.600 0.057 0.000 1.023 423 K CA -0.257 56.047 56.287 0.029 0.000 1.122 423 K CB 0.498 33.011 32.500 0.022 0.000 0.850 423 K HN 0.079 nan 8.250 nan 0.000 0.521 424 R N 1.977 122.520 120.500 0.071 0.000 2.537 424 R HA 0.001 4.236 4.340 -0.176 0.000 0.280 424 R C -0.203 176.172 176.300 0.125 0.000 1.058 424 R CA 0.148 56.318 56.100 0.116 0.000 1.057 424 R CB 0.548 30.905 30.300 0.095 0.000 0.973 424 R HN 0.020 nan 8.270 nan 0.000 0.438 425 S N 2.954 118.771 115.700 0.194 0.000 2.718 425 S HA 0.399 4.763 4.470 -0.176 0.000 0.300 425 S C -0.570 174.155 174.600 0.208 0.000 1.117 425 S CA -1.036 57.305 58.200 0.234 0.000 1.002 425 S CB 1.655 65.012 63.200 0.262 0.000 1.092 425 S HN 0.585 nan 8.310 nan 0.000 0.542 426 K N 0.708 121.219 120.400 0.185 0.000 2.168 426 K HA 0.318 4.533 4.320 -0.176 0.000 0.258 426 K C -0.320 176.290 176.600 0.016 0.000 1.010 426 K CA -0.337 55.920 56.287 -0.051 0.000 0.929 426 K CB 0.456 32.735 32.500 -0.369 0.000 0.998 426 K HN 0.518 nan 8.250 nan 0.000 0.479 427 K N 0.723 121.086 120.400 -0.061 0.000 2.207 427 K HA 0.435 4.649 4.320 -0.176 0.000 0.255 427 K C 0.081 176.683 176.600 0.002 0.000 0.941 427 K CA -0.581 55.718 56.287 0.020 0.000 0.825 427 K CB 1.793 34.240 32.500 -0.088 0.000 1.119 427 K HN 0.825 nan 8.250 nan 0.000 0.430 428 G N 1.840 110.701 108.800 0.102 0.000 2.698 428 G HA2 -0.294 3.560 3.960 -0.176 0.000 0.233 428 G HA3 -0.294 3.560 3.960 -0.176 0.000 0.233 428 G C -0.751 174.047 174.900 -0.171 0.000 1.352 428 G CA -0.668 44.439 45.100 0.012 0.000 0.879 428 G HN 0.635 nan 8.290 nan 0.000 0.567 429 R N -0.578 119.606 120.500 -0.528 0.000 2.537 429 R HA 0.447 4.681 4.340 -0.176 0.000 0.280 429 R C 0.378 176.533 176.300 -0.242 0.000 1.058 429 R CA 0.096 55.797 56.100 -0.666 0.000 1.057 429 R CB 0.145 29.965 30.300 -0.800 0.000 0.973 429 R HN 0.436 nan 8.270 nan 0.000 0.438 430 L N 1.133 122.340 121.223 -0.027 0.000 2.319 430 L HA 0.597 4.832 4.340 -0.176 0.000 0.267 430 L C 0.112 176.993 176.870 0.020 0.000 1.011 430 L CA -0.668 54.159 54.840 -0.022 0.000 0.818 430 L CB 2.042 44.051 42.059 -0.082 0.000 1.316 430 L HN 0.793 nan 8.230 nan 0.000 0.432 434 R N 1.009 121.568 120.500 0.098 0.000 2.410 434 R HA 0.418 4.652 4.340 -0.176 0.000 0.288 434 R C 0.078 176.425 176.300 0.079 0.000 1.051 434 R CA -0.412 55.636 56.100 -0.087 0.000 1.021 434 R CB 0.561 30.780 30.300 -0.134 0.000 1.032 434 R HN 0.853 nan 8.270 nan 0.000 0.481 435 T N -1.117 113.450 114.554 0.021 0.000 2.881 435 T HA 0.302 4.546 4.350 -0.176 0.000 0.278 435 T C -1.644 173.079 174.700 0.038 0.000 0.982 435 T CA -1.669 60.520 62.100 0.149 0.000 0.989 435 T CB 1.125 70.061 68.868 0.114 0.000 1.058 435 T HN 0.183 nan 8.240 nan 0.000 0.529 436 P HA 0.053 nan 4.420 nan 0.000 0.218 436 P C 1.225 178.507 177.300 -0.030 0.000 1.148 436 P CA 1.028 64.109 63.100 -0.032 0.000 0.822 436 P CB -0.238 31.428 31.700 -0.057 0.000 0.784 437 A N -1.027 121.781 122.820 -0.020 0.000 2.259 437 A HA 0.419 4.633 4.320 -0.176 0.000 0.208 437 A C 1.541 179.099 177.584 -0.043 0.000 1.201 437 A CA 0.700 52.722 52.037 -0.024 0.000 0.824 437 A CB -1.320 17.674 19.000 -0.010 0.000 0.838 437 A HN 0.247 nan 8.150 nan 0.000 0.485 438 G N -0.723 108.034 108.800 -0.071 0.000 2.137 438 G HA2 -0.262 3.592 3.960 -0.176 0.000 0.237 438 G HA3 -0.262 3.592 3.960 -0.176 0.000 0.237 438 G C -0.006 174.766 174.900 -0.214 0.000 1.002 438 G CA 0.374 45.398 45.100 -0.127 0.000 0.702 438 G HN 0.663 nan 8.290 nan 0.000 0.515 439 N N -1.331 117.256 118.700 -0.188 0.000 2.681 439 N HA 0.819 5.454 4.740 -0.176 0.000 0.311 439 N C -0.542 174.737 175.510 -0.386 0.000 1.303 439 N CA -0.760 52.172 53.050 -0.196 0.000 0.926 439 N CB 0.627 39.108 38.487 -0.009 0.000 1.136 439 N HN 0.062 nan 8.380 nan 0.000 0.592 440 F N 0.050 120.012 119.950 0.020 0.000 2.522 440 F HA 0.677 5.099 4.527 -0.175 0.000 0.324 440 F C -0.290 175.494 175.800 -0.026 0.000 1.077 440 F CA -0.799 57.203 58.000 0.002 0.000 0.944 440 F CB 1.706 40.703 39.000 -0.004 0.000 1.175 440 F HN -0.037 nan 8.300 nan 0.000 0.468 441 V N 1.495 121.483 119.914 0.123 0.000 2.851 441 V HA 0.521 4.536 4.120 -0.176 0.000 0.307 441 V C -1.113 174.962 176.094 -0.031 0.000 1.129 441 V CA -0.235 62.054 62.300 -0.018 0.000 0.932 441 V CB 2.337 34.042 31.823 -0.196 0.000 1.024 441 V HN 0.764 nan 8.190 nan 0.000 0.426 442 T N 8.053 122.576 114.554 -0.051 0.000 2.753 442 T HA 0.539 4.783 4.350 -0.176 0.000 0.297 442 T C -0.266 174.374 174.700 -0.100 0.000 0.981 442 T CA -0.123 61.939 62.100 -0.063 0.000 0.956 442 T CB 0.443 69.259 68.868 -0.087 0.000 0.936 442 T HN 0.512 nan 8.240 nan 0.000 0.463 443 L N 3.836 125.010 121.223 -0.082 0.000 2.305 443 L HA 0.462 4.696 4.340 -0.176 0.000 0.281 443 L C 0.796 177.606 176.870 -0.100 0.000 1.085 443 L CA -0.551 54.220 54.840 -0.114 0.000 0.813 443 L CB 0.925 42.900 42.059 -0.140 0.000 1.157 443 L HN 0.581 nan 8.230 nan 0.000 0.436 444 E N 1.416 121.548 120.200 -0.115 0.000 2.285 444 E HA 0.257 4.501 4.350 -0.176 0.000 0.254 444 E C -0.323 176.208 176.600 -0.114 0.000 1.011 444 E CA -0.807 55.517 56.400 -0.126 0.000 0.873 444 E CB 0.788 30.406 29.700 -0.136 0.000 1.229 444 E HN 0.492 nan 8.360 nan 0.000 0.422 445 E N -0.451 119.678 120.200 -0.120 0.000 2.539 445 E HA -0.301 3.944 4.350 -0.176 0.000 0.253 445 E C 0.442 176.961 176.600 -0.135 0.000 1.145 445 E CA 0.262 56.596 56.400 -0.110 0.000 0.738 445 E CB -1.845 27.809 29.700 -0.076 0.000 1.308 445 E HN 0.955 nan 8.360 nan 0.000 0.409 446 G N 0.130 108.826 108.800 -0.174 0.000 2.168 446 G HA2 -0.423 3.431 3.960 -0.176 0.000 0.257 446 G HA3 -0.423 3.431 3.960 -0.176 0.000 0.257 446 G C 0.736 175.579 174.900 -0.096 0.000 0.997 446 G CA 0.902 45.902 45.100 -0.167 0.000 0.708 446 G HN 0.407 nan 8.290 nan 0.000 0.520 447 K N 0.037 120.388 120.400 -0.081 0.000 2.360 447 K HA 0.023 4.237 4.320 -0.176 0.000 0.201 447 K C 2.672 179.240 176.600 -0.053 0.000 1.046 447 K CA 0.780 57.031 56.287 -0.059 0.000 0.945 447 K CB -0.266 32.198 32.500 -0.059 0.000 0.750 447 K HN 0.416 nan 8.250 nan 0.000 0.464 448 G N 1.709 110.486 108.800 -0.039 0.000 2.462 448 G HA2 -0.249 3.606 3.960 -0.176 0.000 0.220 448 G HA3 -0.249 3.606 3.960 -0.176 0.000 0.220 448 G C 0.895 175.803 174.900 0.012 0.000 1.121 448 G CA 0.797 45.891 45.100 -0.011 0.000 0.758 448 G HN 0.216 nan 8.290 nan 0.000 0.559 449 D N 0.373 120.772 120.400 -0.001 0.000 2.263 449 D HA -0.038 4.497 4.640 -0.176 0.000 0.208 449 D C 2.477 178.775 176.300 -0.003 0.000 0.971 449 D CA 0.232 54.234 54.000 0.003 0.000 0.867 449 D CB -0.118 40.670 40.800 -0.019 0.000 0.929 449 D HN 0.318 nan 8.370 nan 0.000 0.492 450 L N 0.210 121.424 121.223 -0.016 0.000 2.275 450 L HA -0.106 4.129 4.340 -0.176 0.000 0.215 450 L C 0.283 177.140 176.870 -0.021 0.000 1.119 450 L CA 0.638 55.466 54.840 -0.019 0.000 0.790 450 L CB -0.498 41.549 42.059 -0.020 0.000 0.919 450 L HN 0.037 nan 8.230 nan 0.000 0.443 451 E N -0.674 119.515 120.200 -0.018 0.000 2.513 451 E HA -0.251 3.993 4.350 -0.176 0.000 0.257 451 E C 0.550 177.113 176.600 -0.062 0.000 1.098 451 E CA 0.591 56.976 56.400 -0.025 0.000 0.752 451 E CB -1.314 28.377 29.700 -0.014 0.000 1.324 451 E HN 0.595 nan 8.360 nan 0.000 0.403 452 E N -0.892 119.267 120.200 -0.067 0.000 2.478 452 E HA 0.016 4.260 4.350 -0.176 0.000 0.194 452 E C 0.142 176.513 176.600 -0.381 0.000 1.045 452 E CA 0.541 56.828 56.400 -0.189 0.000 0.868 452 E CB 0.296 29.885 29.700 -0.184 0.000 0.885 452 E HN 0.338 nan 8.360 nan 0.000 0.505 453 Y N -0.400 119.777 120.300 -0.206 0.000 2.686 453 Y HA 0.463 4.907 4.550 -0.175 0.000 0.330 453 Y C 1.249 177.075 175.900 -0.123 0.000 1.082 453 Y CA -0.965 57.019 58.100 -0.194 0.000 1.158 453 Y CB 0.775 39.023 38.460 -0.354 0.000 1.333 453 Y HN -0.147 nan 8.280 nan 0.000 0.519 454 G N -0.620 108.267 108.800 0.145 0.000 2.441 454 G HA2 0.036 3.890 3.960 -0.176 0.000 0.258 454 G HA3 0.036 3.890 3.960 -0.176 0.000 0.258 454 G C -0.381 174.594 174.900 0.125 0.000 1.487 454 G CA -0.323 44.792 45.100 0.025 0.000 1.058 454 G HN 0.549 nan 8.290 nan 0.000 0.552 455 H N -0.379 118.812 119.070 0.201 0.000 2.603 455 H HA 0.165 4.616 4.556 -0.176 0.000 0.370 455 H C -0.202 175.156 175.328 0.050 0.000 1.225 455 H CA -0.363 55.778 56.048 0.155 0.000 1.410 455 H CB 0.952 30.775 29.762 0.102 0.000 1.495 455 H HN 0.375 nan 8.280 nan 0.000 0.602 456 D N 1.041 121.485 120.400 0.074 0.000 2.424 456 D HA -0.037 4.497 4.640 -0.176 0.000 0.244 456 D C 1.034 177.208 176.300 -0.210 0.000 1.134 456 D CA 0.024 53.861 54.000 -0.273 0.000 0.881 456 D CB 0.702 41.428 40.800 -0.125 0.000 1.191 456 D HN 0.389 nan 8.370 nan 0.000 0.445 457 L N 2.650 123.705 121.223 -0.280 0.000 2.492 457 L HA 0.041 4.276 4.340 -0.176 0.000 0.223 457 L C 0.539 177.155 176.870 -0.423 0.000 1.132 457 L CA -0.094 54.606 54.840 -0.232 0.000 0.850 457 L CB -0.180 41.840 42.059 -0.065 0.000 0.966 457 L HN 0.235 nan 8.230 nan 0.000 0.454 458 L N -0.057 120.964 121.223 -0.337 0.000 2.350 458 L HA 0.255 4.489 4.340 -0.176 0.000 0.275 458 L C 0.086 176.770 176.870 -0.309 0.000 1.099 458 L CA 0.327 55.009 54.840 -0.264 0.000 0.808 458 L CB 0.453 42.453 42.059 -0.099 0.000 1.149 458 L HN -0.011 nan 8.230 nan 0.000 0.442 459 H N 0.647 119.780 119.070 0.105 0.000 2.679 459 H HA 0.362 4.812 4.556 -0.176 0.000 0.367 459 H C -0.564 174.838 175.328 0.122 0.000 1.162 459 H CA -0.793 55.323 56.048 0.113 0.000 1.181 459 H CB 1.575 31.427 29.762 0.149 0.000 1.693 459 H HN 0.414 nan 8.280 nan 0.000 0.538 460 T N 2.154 116.847 114.554 0.232 0.000 2.799 460 T HA 0.131 4.375 4.350 -0.176 0.000 0.296 460 T C 1.562 176.364 174.700 0.170 0.000 0.947 460 T CA -0.187 62.015 62.100 0.171 0.000 1.141 460 T CB 0.140 69.078 68.868 0.117 0.000 0.891 460 T HN 0.528 nan 8.240 nan 0.000 0.533 461 V N 1.327 121.358 119.914 0.194 0.000 3.645 461 V HA 0.572 4.586 4.120 -0.176 0.000 0.275 461 V C -0.049 176.171 176.094 0.210 0.000 1.356 461 V CA -0.112 62.300 62.300 0.188 0.000 1.051 461 V CB -0.331 31.632 31.823 0.234 0.000 0.828 461 V HN 0.651 nan 8.190 nan 0.000 0.441 462 F N 1.155 121.128 119.950 0.039 0.000 2.596 462 F HA 0.756 5.178 4.527 -0.175 0.000 0.311 462 F C -0.840 174.972 175.800 0.021 0.000 1.116 462 F CA -0.782 57.229 58.000 0.018 0.000 0.957 462 F CB 1.811 40.813 39.000 0.003 0.000 1.250 462 F HN -0.016 nan 8.300 nan 0.000 0.444 463 K N 4.819 124.937 120.400 -0.469 0.000 2.589 463 K HA 0.280 4.494 4.320 -0.176 0.000 0.253 463 K C -1.020 175.331 176.600 -0.415 0.000 0.974 463 K CA -0.580 55.556 56.287 -0.252 0.000 0.835 463 K CB 0.927 33.366 32.500 -0.101 0.000 1.272 463 K HN 0.742 nan 8.250 nan 0.000 0.444 464 N N 2.807 121.348 118.700 -0.265 0.000 2.705 464 N HA -0.220 4.414 4.740 -0.176 0.000 0.255 464 N C 0.500 175.887 175.510 -0.205 0.000 1.008 464 N CA 1.786 54.703 53.050 -0.221 0.000 0.742 464 N CB -1.170 37.200 38.487 -0.196 0.000 0.906 464 N HN 1.124 nan 8.380 nan 0.000 0.541 465 G N -1.496 107.089 108.800 -0.358 0.000 2.179 465 G HA2 -0.347 3.507 3.960 -0.176 0.000 0.260 465 G HA3 -0.347 3.507 3.960 -0.176 0.000 0.260 465 G C -0.042 174.654 174.900 -0.340 0.000 0.977 465 G CA 0.855 45.870 45.100 -0.141 0.000 0.641 465 G HN 0.551 nan 8.290 nan 0.000 0.533 466 K N 0.083 120.087 120.400 -0.661 0.000 2.324 466 K HA 0.610 4.824 4.320 -0.176 0.000 0.253 466 K C -0.195 176.137 176.600 -0.447 0.000 0.932 466 K CA -0.942 55.110 56.287 -0.392 0.000 0.799 466 K CB 3.045 35.421 32.500 -0.207 0.000 1.154 466 K HN -0.005 nan 8.250 nan 0.000 0.425 467 V N 3.248 123.068 119.914 -0.157 0.000 2.415 467 V HA -0.021 3.994 4.120 -0.176 0.000 0.267 467 V C 1.319 177.378 176.094 -0.059 0.000 1.042 467 V CA 0.299 62.587 62.300 -0.021 0.000 1.000 467 V CB 0.467 32.314 31.823 0.039 0.000 1.015 467 V HN 1.013 nan 8.190 nan 0.000 0.478 468 T N 1.204 115.728 114.554 -0.050 0.000 3.065 468 T HA 0.185 4.429 4.350 -0.176 0.000 0.252 468 T C 0.465 175.134 174.700 -0.051 0.000 1.099 468 T CA -0.091 61.977 62.100 -0.053 0.000 1.063 468 T CB 0.165 69.006 68.868 -0.044 0.000 0.948 468 T HN 0.410 nan 8.240 nan 0.000 0.506 469 K N 0.763 121.137 120.400 -0.044 0.000 2.588 469 K HA 0.590 4.804 4.320 -0.176 0.000 0.250 469 K C -1.693 174.811 176.600 -0.161 0.000 0.972 469 K CA -0.319 55.894 56.287 -0.124 0.000 0.821 469 K CB 2.060 34.510 32.500 -0.084 0.000 1.249 469 K HN 0.033 nan 8.250 nan 0.000 0.442 470 S N 2.478 118.010 115.700 -0.279 0.000 2.599 470 S HA 0.659 5.024 4.470 -0.176 0.000 0.294 470 S C -1.497 172.850 174.600 -0.422 0.000 1.094 470 S CA -0.589 57.480 58.200 -0.218 0.000 0.931 470 S CB 0.666 63.807 63.200 -0.100 0.000 1.093 470 S HN 0.432 nan 8.310 nan 0.000 0.488 471 Y N 0.995 121.370 120.300 0.125 0.000 2.446 471 Y HA 0.487 4.931 4.550 -0.177 0.000 0.345 471 Y C 0.750 176.806 175.900 0.260 0.000 0.984 471 Y CA -0.827 57.382 58.100 0.180 0.000 1.058 471 Y CB 1.561 40.156 38.460 0.226 0.000 1.220 471 Y HN 0.716 nan 8.280 nan 0.000 0.455 472 S N 1.261 117.164 115.700 0.338 0.000 2.614 472 S HA 0.147 4.512 4.470 -0.176 0.000 0.265 472 S C 0.578 175.415 174.600 0.395 0.000 1.303 472 S CA -0.501 57.894 58.200 0.325 0.000 1.000 472 S CB 0.509 63.828 63.200 0.199 0.000 0.935 472 S HN 0.662 nan 8.310 nan 0.000 0.551 473 F N 1.109 121.193 119.950 0.223 0.000 2.365 473 F HA -0.015 4.407 4.527 -0.176 0.000 0.300 473 F C 1.685 177.488 175.800 0.005 0.000 1.090 473 F CA 1.239 59.279 58.000 0.067 0.000 1.408 473 F CB -0.346 38.659 39.000 0.009 0.000 1.060 473 F HN 0.638 nan 8.300 nan 0.000 0.534 474 D N 0.012 120.476 120.400 0.106 0.000 2.144 474 D HA -0.155 4.380 4.640 -0.176 0.000 0.200 474 D C 1.998 178.271 176.300 -0.045 0.000 0.978 474 D CA 1.226 55.229 54.000 0.005 0.000 0.833 474 D CB -0.256 40.578 40.800 0.056 0.000 0.961 474 D HN 0.467 nan 8.370 nan 0.000 0.470 475 E N 0.478 120.696 120.200 0.031 0.000 2.072 475 E HA -0.088 4.156 4.350 -0.176 0.000 0.191 475 E C 2.375 178.942 176.600 -0.056 0.000 0.985 475 E CA 0.390 56.820 56.400 0.049 0.000 0.801 475 E CB 0.169 29.992 29.700 0.206 0.000 0.750 475 E HN 0.029 nan 8.360 nan 0.000 0.452 476 V N 1.361 121.198 119.914 -0.127 0.000 2.287 476 V HA -0.297 3.717 4.120 -0.176 0.000 0.248 476 V C 2.288 178.128 176.094 -0.422 0.000 1.053 476 V CA 1.891 64.013 62.300 -0.296 0.000 1.027 476 V CB -0.475 31.052 31.823 -0.494 0.000 0.646 476 V HN 0.202 nan 8.190 nan 0.000 0.447 477 R N -0.096 120.079 120.500 -0.542 0.000 2.081 477 R HA -0.205 4.029 4.340 -0.176 0.000 0.235 477 R C 2.413 178.549 176.300 -0.273 0.000 1.131 477 R CA 1.675 57.495 56.100 -0.467 0.000 0.960 477 R CB -0.348 29.690 30.300 -0.435 0.000 0.856 477 R HN 0.331 nan 8.270 nan 0.000 0.436 478 K N 1.025 121.313 120.400 -0.187 0.000 2.026 478 K HA -0.114 4.100 4.320 -0.176 0.000 0.208 478 K C 1.575 178.115 176.600 -0.100 0.000 1.048 478 K CA 1.617 57.836 56.287 -0.114 0.000 0.929 478 K CB -0.226 32.238 32.500 -0.060 0.000 0.713 478 K HN 0.064 nan 8.250 nan 0.000 0.439 479 N N 0.240 118.879 118.700 -0.102 0.000 2.223 479 N HA -0.105 4.530 4.740 -0.176 0.000 0.185 479 N C 1.118 176.574 175.510 -0.089 0.000 1.016 479 N CA 1.387 54.393 53.050 -0.074 0.000 0.863 479 N CB -0.252 38.189 38.487 -0.076 0.000 0.983 479 N HN 0.336 nan 8.380 nan 0.000 0.429 480 A N 1.042 123.771 122.820 -0.151 0.000 2.275 480 A HA 0.005 4.220 4.320 -0.176 0.000 0.212 480 A C 0.808 178.298 177.584 -0.157 0.000 1.201 480 A CA -0.318 51.624 52.037 -0.157 0.000 0.843 480 A CB -0.417 18.444 19.000 -0.232 0.000 0.873 480 A HN 0.470 nan 8.150 nan 0.000 0.492 481 Q N -0.131 119.584 119.800 -0.143 0.000 2.479 481 Q HA 0.393 4.627 4.340 -0.176 0.000 0.267 481 Q C -0.537 175.402 176.000 -0.102 0.000 1.071 481 Q CA -0.206 55.514 55.803 -0.138 0.000 0.935 481 Q CB 0.355 29.026 28.738 -0.113 0.000 1.295 481 Q HN 0.385 nan 8.270 nan 0.000 0.476 482 L N 1.315 122.474 121.223 -0.106 0.000 2.436 482 L HA 0.259 4.494 4.340 -0.176 0.000 0.265 482 L C 1.128 177.970 176.870 -0.047 0.000 1.168 482 L CA 0.260 55.056 54.840 -0.073 0.000 0.815 482 L CB 0.135 42.146 42.059 -0.080 0.000 1.109 482 L HN 0.986 nan 8.230 nan 0.000 0.462 483 N N 0.000 118.685 118.700 -0.026 0.000 1.763 483 N HA 0.000 4.634 4.740 -0.176 0.000 0.220 483 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 483 N CB 0.000 38.488 38.487 0.002 0.000 1.341 483 N HN 0.000 nan 8.380 nan 0.000 0.667