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 1hsj_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LAAAQTNAAA EFMSKINDIN DLVNATFQVK KFFRDTKKKF DATA SEQUENCE NLNYEEIYIL NHILRSESNE ISSKEIAKCS EFKPYYLTKA LQKLKDLKLL DATA SEQUENCE SKKRSLQDER TVIVYVTDTQ KANIQKLISE LEEYIKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.573 176.600 -0.045 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 2 I N 1.988 122.529 120.570 -0.047 0.000 3.427 2 I HA 0.049 4.219 4.170 0.000 0.000 0.288 2 I C 0.189 176.289 176.117 -0.029 0.000 1.249 2 I CA 0.305 61.576 61.300 -0.048 0.000 1.421 2 I CB -0.188 37.778 38.000 -0.056 0.000 1.086 2 I HN 0.733 nan 8.210 nan 0.000 0.448 3 E N 2.224 122.411 120.200 -0.023 0.000 6.456 3 E HA -0.259 4.091 4.350 0.000 0.000 0.224 3 E C 0.166 176.759 176.600 -0.012 0.000 1.370 3 E CA 0.169 56.560 56.400 -0.015 0.000 1.397 3 E CB -0.382 29.311 29.700 -0.011 0.000 0.962 3 E HN 0.504 nan 8.360 nan 0.000 0.301 4 E N 2.773 122.968 120.200 -0.010 0.000 2.410 4 E HA 0.292 4.642 4.350 0.000 0.000 0.255 4 E C 1.319 177.916 176.600 -0.005 0.000 1.194 4 E CA 0.892 57.289 56.400 -0.005 0.000 0.955 4 E CB 0.316 30.014 29.700 -0.004 0.000 0.988 4 E HN 1.047 nan 8.360 nan 0.000 0.461 5 G N 1.529 110.329 108.800 -0.001 0.000 2.205 5 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 5 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 5 G C -0.066 174.828 174.900 -0.010 0.000 0.980 5 G CA 0.983 46.078 45.100 -0.008 0.000 0.632 5 G HN 0.707 nan 8.290 nan 0.000 0.533 6 K N -1.086 119.313 120.400 -0.002 0.000 2.522 6 K HA 0.838 5.159 4.320 0.000 0.000 0.275 6 K C -1.027 175.576 176.600 0.004 0.000 1.006 6 K CA -1.338 54.948 56.287 -0.002 0.000 0.890 6 K CB 1.327 33.822 32.500 -0.009 0.000 1.475 6 K HN 0.176 nan 8.250 nan 0.000 0.441 7 L N 1.404 122.622 121.223 -0.007 0.000 2.346 7 L HA 0.607 4.947 4.340 0.000 0.000 0.276 7 L C -1.084 175.770 176.870 -0.028 0.000 1.006 7 L CA -1.375 53.443 54.840 -0.038 0.000 0.817 7 L CB 2.152 44.134 42.059 -0.128 0.000 1.272 7 L HN 0.396 nan 8.230 nan 0.000 0.421 8 V N 4.422 124.337 119.914 0.001 0.000 2.483 8 V HA 0.491 4.611 4.120 0.000 0.000 0.297 8 V C -0.145 176.018 176.094 0.114 0.000 1.027 8 V CA -0.316 62.024 62.300 0.067 0.000 0.855 8 V CB 2.076 33.948 31.823 0.082 0.000 0.995 8 V HN 0.508 nan 8.190 nan 0.000 0.424 9 I N 3.460 124.151 120.570 0.200 0.000 2.530 9 I HA 0.486 4.657 4.170 0.000 0.000 0.297 9 I C -1.204 175.236 176.117 0.539 0.000 1.011 9 I CA -0.484 61.001 61.300 0.309 0.000 1.107 9 I CB 2.279 40.418 38.000 0.232 0.000 1.285 9 I HN 0.514 nan 8.210 nan 0.000 0.436 10 W N 6.980 128.398 121.300 0.198 0.000 2.411 10 W HA 0.649 5.309 4.660 0.000 0.000 0.317 10 W C -0.571 176.106 176.519 0.264 0.000 1.030 10 W CA -0.775 56.672 57.345 0.170 0.000 1.239 10 W CB 1.304 30.849 29.460 0.143 0.000 1.304 10 W HN 0.182 nan 8.180 nan 0.000 0.437 11 I N 3.473 124.235 120.570 0.319 0.000 2.730 11 I HA 0.343 4.514 4.170 0.000 0.000 0.298 11 I C -0.102 176.141 176.117 0.209 0.000 1.089 11 I CA -0.921 60.526 61.300 0.245 0.000 1.041 11 I CB 1.604 39.579 38.000 -0.041 0.000 1.235 11 I HN 0.246 nan 8.210 nan 0.000 0.423 12 N N 3.675 122.509 118.700 0.224 0.000 2.454 12 N HA 0.136 4.876 4.740 0.000 0.000 0.254 12 N C 1.132 176.704 175.510 0.103 0.000 1.228 12 N CA 1.168 54.317 53.050 0.164 0.000 0.900 12 N CB 1.514 40.010 38.487 0.015 0.000 1.089 12 N HN 0.754 nan 8.380 nan 0.000 0.449 13 G N 1.610 110.470 108.800 0.100 0.000 2.485 13 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 13 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 13 G C 0.551 175.532 174.900 0.134 0.000 1.115 13 G CA 1.283 46.466 45.100 0.138 0.000 0.751 13 G HN 0.865 nan 8.290 nan 0.000 0.567 14 D N -0.662 119.695 120.400 -0.071 0.000 2.352 14 D HA 0.203 4.843 4.640 0.000 0.000 0.236 14 D C 0.652 176.898 176.300 -0.091 0.000 1.148 14 D CA -0.003 53.923 54.000 -0.122 0.000 0.844 14 D CB 0.122 40.716 40.800 -0.343 0.000 0.933 14 D HN 0.207 nan 8.370 nan 0.000 0.507 15 K N -1.131 119.216 120.400 -0.089 0.000 2.433 15 K HA 0.551 4.871 4.320 0.000 0.000 0.252 15 K C 0.693 177.147 176.600 -0.244 0.000 1.015 15 K CA -1.241 54.985 56.287 -0.103 0.000 0.860 15 K CB 1.636 34.089 32.500 -0.079 0.000 1.359 15 K HN -0.061 nan 8.250 nan 0.000 0.452 16 G N 1.673 110.367 108.800 -0.176 0.000 3.106 16 G HA2 -0.158 3.803 3.960 0.000 0.000 0.230 16 G HA3 -0.158 3.803 3.960 0.000 0.000 0.230 16 G C 0.694 175.481 174.900 -0.187 0.000 0.949 16 G CA 0.447 45.422 45.100 -0.209 0.000 1.827 16 G HN 0.648 nan 8.290 nan 0.000 0.573 17 Y N -1.152 119.075 120.300 -0.121 0.000 2.274 17 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 17 Y C 2.208 178.069 175.900 -0.064 0.000 1.145 17 Y CA 0.795 58.825 58.100 -0.116 0.000 1.203 17 Y CB -0.555 37.823 38.460 -0.136 0.000 0.984 17 Y HN 0.200 nan 8.280 nan 0.000 0.533 18 N N 0.991 119.666 118.700 -0.043 0.000 2.142 18 N HA -0.090 4.650 4.740 0.000 0.000 0.186 18 N C 2.185 177.703 175.510 0.013 0.000 1.023 18 N CA 1.405 54.472 53.050 0.029 0.000 0.852 18 N CB -0.842 37.618 38.487 -0.045 0.000 0.998 18 N HN 0.592 nan 8.380 nan 0.000 0.424 19 G N 1.820 110.597 108.800 -0.037 0.000 2.418 19 G HA2 -0.202 3.759 3.960 0.000 0.000 0.217 19 G HA3 -0.202 3.759 3.960 0.000 0.000 0.217 19 G C 1.574 176.486 174.900 0.019 0.000 1.158 19 G CA 0.459 45.552 45.100 -0.011 0.000 0.771 19 G HN 0.228 nan 8.290 nan 0.000 0.545 20 L N 1.495 122.726 121.223 0.012 0.000 2.083 20 L HA 0.169 4.510 4.340 0.000 0.000 0.209 20 L C 2.979 179.923 176.870 0.123 0.000 1.083 20 L CA 1.990 56.859 54.840 0.049 0.000 0.752 20 L CB -0.797 41.242 42.059 -0.033 0.000 0.899 20 L HN 0.235 nan 8.230 nan 0.000 0.433 21 A N -0.858 122.022 122.820 0.100 0.000 1.972 21 A HA -0.157 4.163 4.320 0.000 0.000 0.219 21 A C 2.070 179.722 177.584 0.113 0.000 1.169 21 A CA 1.559 53.660 52.037 0.107 0.000 0.635 21 A CB -0.463 18.598 19.000 0.101 0.000 0.810 21 A HN 0.537 nan 8.150 nan 0.000 0.446 22 E N -0.022 120.237 120.200 0.098 0.000 2.072 22 E HA -0.099 4.251 4.350 0.000 0.000 0.191 22 E C 2.223 178.905 176.600 0.137 0.000 0.985 22 E CA 1.268 57.725 56.400 0.096 0.000 0.801 22 E CB -0.902 28.838 29.700 0.067 0.000 0.750 22 E HN 0.398 nan 8.360 nan 0.000 0.452 23 V N 1.286 121.294 119.914 0.157 0.000 2.287 23 V HA -0.208 3.912 4.120 0.000 0.000 0.248 23 V C 2.445 178.763 176.094 0.373 0.000 1.053 23 V CA 2.095 64.522 62.300 0.213 0.000 1.027 23 V CB -1.277 30.638 31.823 0.153 0.000 0.646 23 V HN 0.355 nan 8.190 nan 0.000 0.447 24 G N -0.481 108.552 108.800 0.388 0.000 2.450 24 G HA2 -0.265 3.696 3.960 0.000 0.000 0.220 24 G HA3 -0.265 3.696 3.960 0.000 0.000 0.220 24 G C 1.678 176.717 174.900 0.231 0.000 1.130 24 G CA 0.965 46.250 45.100 0.307 0.000 0.760 24 G HN 0.504 nan 8.290 nan 0.000 0.557 25 K N -0.076 120.427 120.400 0.173 0.000 2.137 25 K HA 0.034 4.354 4.320 0.000 0.000 0.202 25 K C 2.380 179.057 176.600 0.127 0.000 1.052 25 K CA 0.985 57.342 56.287 0.117 0.000 0.961 25 K CB -0.010 32.542 32.500 0.088 0.000 0.741 25 K HN 0.152 nan 8.250 nan 0.000 0.452 26 K N 1.240 121.746 120.400 0.178 0.000 2.097 26 K HA -0.161 4.160 4.320 0.000 0.000 0.206 26 K C 1.732 178.454 176.600 0.204 0.000 1.049 26 K CA 1.232 57.643 56.287 0.207 0.000 0.933 26 K CB -0.464 32.198 32.500 0.270 0.000 0.717 26 K HN 0.008 nan 8.250 nan 0.000 0.442 27 F N 1.938 121.839 119.950 -0.082 0.000 2.051 27 F HA -0.083 4.444 4.527 0.000 0.000 0.296 27 F C 2.169 177.853 175.800 -0.194 0.000 1.122 27 F CA 2.141 59.877 58.000 -0.441 0.000 1.201 27 F CB -0.844 37.987 39.000 -0.281 0.000 0.978 27 F HN 0.315 nan 8.300 nan 0.000 0.472 28 E N 0.375 120.502 120.200 -0.121 0.000 2.097 28 E HA -0.337 4.013 4.350 0.000 0.000 0.196 28 E C 2.374 178.888 176.600 -0.145 0.000 1.000 28 E CA 1.768 58.051 56.400 -0.196 0.000 0.804 28 E CB -0.300 29.360 29.700 -0.066 0.000 0.740 28 E HN 0.485 nan 8.360 nan 0.000 0.454 29 K N 0.312 120.683 120.400 -0.048 0.000 2.009 29 K HA -0.218 4.102 4.320 0.000 0.000 0.210 29 K C 1.501 178.089 176.600 -0.020 0.000 1.049 29 K CA 2.277 58.558 56.287 -0.010 0.000 0.929 29 K CB -0.072 32.455 32.500 0.046 0.000 0.714 29 K HN 0.065 nan 8.250 nan 0.000 0.440 30 D N -0.485 119.918 120.400 0.004 0.000 2.091 30 D HA -0.085 4.555 4.640 0.000 0.000 0.199 30 D C 1.870 178.128 176.300 -0.071 0.000 0.980 30 D CA 1.632 55.654 54.000 0.037 0.000 0.831 30 D CB -0.338 40.594 40.800 0.221 0.000 0.987 30 D HN 0.228 nan 8.370 nan 0.000 0.460 31 T N -1.495 112.899 114.554 -0.267 0.000 2.698 31 T HA 0.151 4.501 4.350 0.000 0.000 0.260 31 T C 1.700 176.236 174.700 -0.274 0.000 1.044 31 T CA 1.766 63.634 62.100 -0.386 0.000 1.149 31 T CB -0.283 67.993 68.868 -0.985 0.000 0.864 31 T HN 0.367 nan 8.240 nan 0.000 0.419 32 G N 1.140 109.769 108.800 -0.285 0.000 2.231 32 G HA2 -0.164 3.796 3.960 0.000 0.000 0.206 32 G HA3 -0.164 3.796 3.960 0.000 0.000 0.206 32 G C 0.194 174.980 174.900 -0.189 0.000 0.996 32 G CA -0.072 44.923 45.100 -0.176 0.000 0.645 32 G HN 0.752 nan 8.290 nan 0.000 0.498 33 I N -0.331 120.059 120.570 -0.300 0.000 2.385 33 I HA 0.820 4.990 4.170 0.000 0.000 0.294 33 I C 0.187 176.194 176.117 -0.183 0.000 0.988 33 I CA -1.113 60.057 61.300 -0.217 0.000 1.265 33 I CB 1.401 39.285 38.000 -0.194 0.000 1.388 33 I HN 0.082 nan 8.210 nan 0.000 0.480 34 K N 4.830 125.178 120.400 -0.086 0.000 2.154 34 K HA 0.639 4.959 4.320 0.000 0.000 0.264 34 K C -1.292 175.298 176.600 -0.017 0.000 1.008 34 K CA -0.563 55.698 56.287 -0.043 0.000 0.937 34 K CB 1.238 33.721 32.500 -0.028 0.000 1.002 34 K HN 0.650 nan 8.250 nan 0.000 0.469 35 V N 2.171 122.079 119.914 -0.010 0.000 2.686 35 V HA 0.323 4.443 4.120 0.000 0.000 0.306 35 V C -0.724 175.355 176.094 -0.025 0.000 1.065 35 V CA -0.892 61.378 62.300 -0.051 0.000 0.894 35 V CB 1.681 33.414 31.823 -0.150 0.000 1.004 35 V HN 0.960 nan 8.190 nan 0.000 0.424 36 T N 2.719 117.267 114.554 -0.011 0.000 2.840 36 T HA 0.714 5.065 4.350 0.000 0.000 0.287 36 T C -0.727 174.001 174.700 0.047 0.000 0.991 36 T CA -0.464 61.649 62.100 0.022 0.000 0.964 36 T CB 1.413 70.298 68.868 0.028 0.000 0.954 36 T HN 0.354 nan 8.240 nan 0.000 0.438 37 V N 4.376 124.321 119.914 0.052 0.000 2.686 37 V HA 0.593 4.714 4.120 0.000 0.000 0.295 37 V C 0.153 176.274 176.094 0.045 0.000 1.057 37 V CA -0.458 61.886 62.300 0.073 0.000 1.012 37 V CB 1.235 33.105 31.823 0.077 0.000 1.006 37 V HN 0.988 nan 8.190 nan 0.000 0.477 38 E N 1.458 121.677 120.200 0.031 0.000 2.366 38 E HA 0.433 4.784 4.350 0.000 0.000 0.278 38 E C -1.449 175.035 176.600 -0.194 0.000 0.923 38 E CA -0.744 55.583 56.400 -0.122 0.000 0.761 38 E CB 2.002 31.590 29.700 -0.187 0.000 1.231 38 E HN 1.015 nan 8.360 nan 0.000 0.443 39 H N -0.841 117.959 119.070 -0.451 0.000 2.355 39 H HA 0.399 4.955 4.556 0.000 0.000 0.232 39 H C -2.666 172.415 175.328 -0.411 0.000 1.422 39 H CA -2.265 53.537 56.048 -0.410 0.000 1.261 39 H CB -0.475 28.991 29.762 -0.493 0.000 1.595 39 H HN 0.102 nan 8.280 nan 0.000 0.529 40 P HA -0.139 nan 4.420 nan 0.000 0.269 40 P C 0.083 177.160 177.300 -0.371 0.000 1.200 40 P CA 0.257 62.968 63.100 -0.648 0.000 0.779 40 P CB 0.717 31.764 31.700 -1.088 0.000 0.841 41 D N 1.992 122.223 120.400 -0.282 0.000 2.280 41 D HA 0.086 4.726 4.640 0.000 0.000 0.243 41 D C -0.171 176.050 176.300 -0.131 0.000 1.129 41 D CA -0.180 53.725 54.000 -0.157 0.000 0.848 41 D CB 0.204 40.928 40.800 -0.125 0.000 1.107 41 D HN 0.301 nan 8.370 nan 0.000 0.471 42 K N 2.495 122.843 120.400 -0.085 0.000 3.241 42 K HA -0.187 4.133 4.320 0.000 0.000 0.270 42 K C 1.258 177.783 176.600 -0.125 0.000 1.118 42 K CA 0.228 56.459 56.287 -0.093 0.000 0.792 42 K CB -1.652 30.804 32.500 -0.074 0.000 1.283 42 K HN 0.437 nan 8.250 nan 0.000 0.480 43 L N -0.582 120.564 121.223 -0.129 0.000 2.275 43 L HA -0.090 4.251 4.340 0.000 0.000 0.215 43 L C 2.326 179.157 176.870 -0.065 0.000 1.119 43 L CA 1.715 56.546 54.840 -0.015 0.000 0.790 43 L CB -0.344 41.773 42.059 0.096 0.000 0.919 43 L HN 0.359 nan 8.230 nan 0.000 0.443 44 E N 1.196 121.091 120.200 -0.508 0.000 2.204 44 E HA -0.251 4.099 4.350 0.000 0.000 0.195 44 E C 1.446 177.931 176.600 -0.191 0.000 0.990 44 E CA 1.843 57.843 56.400 -0.667 0.000 0.821 44 E CB -0.343 28.525 29.700 -1.387 0.000 0.750 44 E HN 0.837 nan 8.360 nan 0.000 0.477 45 E N 0.691 120.816 120.200 -0.125 0.000 2.201 45 E HA 0.019 4.370 4.350 0.000 0.000 0.193 45 E C 2.082 178.673 176.600 -0.015 0.000 0.957 45 E CA 0.179 56.561 56.400 -0.029 0.000 0.858 45 E CB 0.023 29.721 29.700 -0.004 0.000 0.816 45 E HN 0.157 nan 8.360 nan 0.000 0.475 46 K N 0.871 121.284 120.400 0.022 0.000 2.148 46 K HA -0.139 4.181 4.320 0.000 0.000 0.204 46 K C 1.957 178.626 176.600 0.115 0.000 1.050 46 K CA 0.674 57.011 56.287 0.082 0.000 0.942 46 K CB -0.085 32.488 32.500 0.122 0.000 0.724 46 K HN -0.003 nan 8.250 nan 0.000 0.446 47 F N 3.075 123.025 119.950 0.000 0.000 2.046 47 F HA -0.120 4.407 4.527 0.000 0.000 0.297 47 F C -1.235 174.333 175.800 -0.386 0.000 1.123 47 F CA 1.247 59.114 58.000 -0.223 0.000 1.199 47 F CB -0.995 37.791 39.000 -0.356 0.000 0.972 47 F HN 0.053 nan 8.300 nan 0.000 0.474 48 P HA -0.217 nan 4.420 nan 0.000 0.219 48 P C 1.022 178.067 177.300 -0.424 0.000 1.146 48 P CA 1.881 64.633 63.100 -0.580 0.000 0.808 48 P CB -0.220 31.277 31.700 -0.338 0.000 0.779 49 Q N 0.109 119.733 119.800 -0.293 0.000 1.946 49 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 49 Q C 2.465 178.317 176.000 -0.247 0.000 0.979 49 Q CA 1.881 57.559 55.803 -0.208 0.000 0.834 49 Q CB -0.944 27.724 28.738 -0.118 0.000 0.899 49 Q HN 0.197 nan 8.270 nan 0.000 0.431 50 V N -1.332 118.436 119.914 -0.244 0.000 2.594 50 V HA -0.087 4.033 4.120 0.000 0.000 0.253 50 V C 2.025 177.884 176.094 -0.393 0.000 1.069 50 V CA 1.772 63.925 62.300 -0.245 0.000 1.082 50 V CB -1.003 30.732 31.823 -0.148 0.000 0.680 50 V HN 0.316 nan 8.190 nan 0.000 0.469 51 A N 0.304 122.730 122.820 -0.655 0.000 2.016 51 A HA 0.369 4.689 4.320 0.000 0.000 0.217 51 A C 2.411 179.687 177.584 -0.513 0.000 1.162 51 A CA 1.514 53.075 52.037 -0.792 0.000 0.662 51 A CB -0.716 17.293 19.000 -1.651 0.000 0.812 51 A HN 0.927 nan 8.150 nan 0.000 0.450 52 A N -0.929 121.638 122.820 -0.422 0.000 1.968 52 A HA -0.028 4.292 4.320 0.000 0.000 0.217 52 A C 2.149 179.607 177.584 -0.210 0.000 1.169 52 A CA 1.973 53.842 52.037 -0.279 0.000 0.638 52 A CB -1.007 17.852 19.000 -0.234 0.000 0.812 52 A HN 0.360 nan 8.150 nan 0.000 0.446 53 T N -0.770 113.658 114.554 -0.210 0.000 3.007 53 T HA 0.250 4.600 4.350 0.000 0.000 0.270 53 T C 1.404 176.015 174.700 -0.148 0.000 1.107 53 T CA 1.439 63.446 62.100 -0.155 0.000 1.118 53 T CB -0.233 68.550 68.868 -0.142 0.000 0.889 53 T HN 1.454 nan 8.240 nan 0.000 0.506 54 G N 1.334 110.022 108.800 -0.187 0.000 2.131 54 G HA2 -0.168 3.792 3.960 0.000 0.000 0.223 54 G HA3 -0.168 3.792 3.960 0.000 0.000 0.223 54 G C -0.331 174.473 174.900 -0.160 0.000 0.990 54 G CA 0.096 45.101 45.100 -0.158 0.000 0.671 54 G HN 0.523 nan 8.290 nan 0.000 0.521 55 D N -1.190 119.089 120.400 -0.202 0.000 2.668 55 D HA 0.772 5.412 4.640 0.000 0.000 0.249 55 D C 0.853 176.978 176.300 -0.292 0.000 1.150 55 D CA 0.771 54.658 54.000 -0.189 0.000 1.090 55 D CB 1.150 41.867 40.800 -0.138 0.000 1.244 55 D HN 1.301 nan 8.370 nan 0.000 0.636 56 G N -0.440 108.187 108.800 -0.287 0.000 2.526 56 G HA2 -0.019 3.941 3.960 0.000 0.000 0.250 56 G HA3 -0.019 3.941 3.960 0.000 0.000 0.250 56 G C -2.750 171.845 174.900 -0.508 0.000 1.289 56 G CA -0.830 43.955 45.100 -0.525 0.000 0.947 56 G HN 0.432 nan 8.290 nan 0.000 0.517 57 P HA 0.298 nan 4.420 nan 0.000 0.274 57 P C -0.072 177.093 177.300 -0.226 0.000 1.246 57 P CA -0.063 62.691 63.100 -0.577 0.000 0.795 57 P CB 1.021 32.136 31.700 -0.974 0.000 1.006 58 D N 0.016 120.356 120.400 -0.101 0.000 2.162 58 D HA 0.076 4.716 4.640 0.000 0.000 0.203 58 D C 0.616 176.911 176.300 -0.009 0.000 0.967 58 D CA 1.308 55.284 54.000 -0.039 0.000 0.840 58 D CB 0.347 41.138 40.800 -0.016 0.000 0.972 58 D HN 0.343 nan 8.370 nan 0.000 0.482 59 I N 1.129 121.706 120.570 0.011 0.000 2.498 59 I HA 0.324 4.495 4.170 0.000 0.000 0.290 59 I C -0.631 175.533 176.117 0.079 0.000 1.032 59 I CA -0.678 60.650 61.300 0.046 0.000 1.073 59 I CB 3.268 41.344 38.000 0.126 0.000 1.251 59 I HN -0.186 nan 8.210 nan 0.000 0.426 60 I N 5.340 125.882 120.570 -0.045 0.000 2.433 60 I HA 0.492 4.663 4.170 0.000 0.000 0.292 60 I C -1.514 174.689 176.117 0.143 0.000 1.001 60 I CA -0.505 60.793 61.300 -0.003 0.000 1.119 60 I CB 1.468 39.095 38.000 -0.621 0.000 1.289 60 I HN 0.362 nan 8.210 nan 0.000 0.438 61 F N 7.820 127.942 119.950 0.288 0.000 2.436 61 F HA 0.566 5.094 4.527 0.000 0.000 0.340 61 F C -0.390 175.707 175.800 0.496 0.000 1.113 61 F CA -0.113 58.094 58.000 0.347 0.000 1.022 61 F CB 1.324 40.469 39.000 0.241 0.000 1.128 61 F HN 0.456 nan 8.300 nan 0.000 0.466 62 W N 1.715 123.232 121.300 0.361 0.000 2.986 62 W HA 0.559 5.219 4.660 0.000 0.000 0.345 62 W C -1.470 175.130 176.519 0.134 0.000 1.191 62 W CA -1.306 56.191 57.345 0.253 0.000 1.170 62 W CB 1.283 30.911 29.460 0.280 0.000 1.438 62 W HN 0.627 nan 8.180 nan 0.000 0.567 63 A N 1.477 124.113 122.820 -0.306 0.000 2.511 63 A HA 0.058 4.379 4.320 0.000 0.000 0.242 63 A C 1.049 178.688 177.584 0.091 0.000 1.069 63 A CA 1.110 53.068 52.037 -0.131 0.000 0.763 63 A CB -0.287 18.538 19.000 -0.293 0.000 1.001 63 A HN 0.854 nan 8.150 nan 0.000 0.498 64 H N 1.160 120.117 119.070 -0.189 0.000 2.518 64 H HA -0.195 4.362 4.556 0.000 0.000 0.294 64 H C 1.142 176.460 175.328 -0.016 0.000 1.083 64 H CA 1.484 57.367 56.048 -0.274 0.000 1.264 64 H CB -0.037 29.581 29.762 -0.240 0.000 1.370 64 H HN 0.734 nan 8.280 nan 0.000 0.560 65 D N 0.915 120.988 120.400 -0.545 0.000 2.310 65 D HA -0.165 4.476 4.640 0.000 0.000 0.212 65 D C 1.729 177.952 176.300 -0.129 0.000 0.965 65 D CA 0.578 54.338 54.000 -0.400 0.000 0.879 65 D CB -0.191 40.484 40.800 -0.208 0.000 0.921 65 D HN 0.441 nan 8.370 nan 0.000 0.510 66 R N -0.575 119.916 120.500 -0.015 0.000 2.140 66 R HA 0.070 4.411 4.340 0.000 0.000 0.213 66 R C 2.021 177.859 176.300 -0.771 0.000 1.059 66 R CA 0.071 55.960 56.100 -0.352 0.000 1.000 66 R CB -0.584 29.413 30.300 -0.505 0.000 0.910 66 R HN 0.203 nan 8.270 nan 0.000 0.455 67 F N 0.797 120.341 119.950 -0.677 0.000 2.307 67 F HA -0.078 4.449 4.527 0.000 0.000 0.301 67 F C 2.385 177.933 175.800 -0.419 0.000 1.076 67 F CA 1.210 58.904 58.000 -0.509 0.000 1.383 67 F CB -0.999 37.871 39.000 -0.215 0.000 1.055 67 F HN 0.131 nan 8.300 nan 0.000 0.526 68 G N -0.194 108.418 108.800 -0.313 0.000 2.414 68 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 68 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 68 G C 2.089 176.615 174.900 -0.623 0.000 1.188 68 G CA 0.750 45.434 45.100 -0.693 0.000 0.783 68 G HN 0.482 nan 8.290 nan 0.000 0.537 69 G N -0.695 107.914 108.800 -0.319 0.000 2.443 69 G HA2 -0.086 3.874 3.960 0.000 0.000 0.219 69 G HA3 -0.086 3.874 3.960 0.000 0.000 0.219 69 G C 1.582 176.529 174.900 0.078 0.000 1.131 69 G CA 0.767 45.798 45.100 -0.114 0.000 0.775 69 G HN 0.352 nan 8.290 nan 0.000 0.547 70 Y N 1.164 121.371 120.300 -0.155 0.000 2.153 70 Y HA 0.117 4.667 4.550 0.000 0.000 0.289 70 Y C 3.122 178.975 175.900 -0.078 0.000 1.127 70 Y CA 0.069 58.111 58.100 -0.097 0.000 1.131 70 Y CB -1.280 37.089 38.460 -0.153 0.000 0.995 70 Y HN 0.241 nan 8.280 nan 0.000 0.505 71 A N 0.039 122.904 122.820 0.075 0.000 1.948 71 A HA -0.318 4.002 4.320 0.000 0.000 0.220 71 A C 2.239 179.869 177.584 0.076 0.000 1.177 71 A CA 2.147 54.225 52.037 0.068 0.000 0.636 71 A CB -0.896 18.142 19.000 0.063 0.000 0.815 71 A HN 0.463 nan 8.150 nan 0.000 0.449 72 Q N 0.339 120.142 119.800 0.005 0.000 2.014 72 Q HA -0.163 4.177 4.340 0.000 0.000 0.207 72 Q C 2.158 178.185 176.000 0.044 0.000 0.993 72 Q CA 2.628 58.473 55.803 0.069 0.000 0.850 72 Q CB -0.559 28.180 28.738 0.001 0.000 0.916 72 Q HN 0.543 nan 8.270 nan 0.000 0.417 73 S N -1.190 114.520 115.700 0.017 0.000 2.442 73 S HA 0.057 4.527 4.470 0.000 0.000 0.236 73 S C 1.253 175.840 174.600 -0.021 0.000 1.007 73 S CA 0.943 59.133 58.200 -0.016 0.000 0.965 73 S CB -0.248 62.925 63.200 -0.044 0.000 0.773 73 S HN 0.768 nan 8.310 nan 0.000 0.504 74 G N 0.587 109.392 108.800 0.009 0.000 2.144 74 G HA2 -0.204 3.757 3.960 0.000 0.000 0.218 74 G HA3 -0.204 3.757 3.960 0.000 0.000 0.218 74 G C 0.609 175.505 174.900 -0.006 0.000 0.988 74 G CA 0.233 45.339 45.100 0.010 0.000 0.659 74 G HN 0.463 nan 8.290 nan 0.000 0.522 75 L N -0.497 120.718 121.223 -0.014 0.000 2.275 75 L HA 0.241 4.582 4.340 0.000 0.000 0.215 75 L C 1.373 178.290 176.870 0.078 0.000 1.119 75 L CA 0.796 55.613 54.840 -0.038 0.000 0.790 75 L CB -0.300 41.694 42.059 -0.108 0.000 0.919 75 L HN 0.235 nan 8.230 nan 0.000 0.443 76 L N 0.086 121.373 121.223 0.106 0.000 2.317 76 L HA 0.559 4.900 4.340 0.000 0.000 0.281 76 L C 0.323 177.249 176.870 0.095 0.000 1.024 76 L CA -0.610 54.302 54.840 0.119 0.000 0.810 76 L CB 1.586 43.732 42.059 0.144 0.000 1.240 76 L HN -0.085 nan 8.230 nan 0.000 0.427 77 A N 2.232 125.106 122.820 0.089 0.000 2.351 77 A HA 0.249 4.569 4.320 0.000 0.000 0.257 77 A C -0.072 177.558 177.584 0.077 0.000 1.087 77 A CA -0.306 51.775 52.037 0.072 0.000 0.798 77 A CB 0.453 19.495 19.000 0.069 0.000 1.033 77 A HN 0.789 nan 8.150 nan 0.000 0.488 78 E N 1.675 121.909 120.200 0.057 0.000 2.194 78 E HA 0.406 4.756 4.350 0.000 0.000 0.284 78 E C -0.327 176.282 176.600 0.015 0.000 1.035 78 E CA -0.466 55.958 56.400 0.041 0.000 0.836 78 E CB 0.392 30.110 29.700 0.030 0.000 1.070 78 E HN 0.585 nan 8.360 nan 0.000 0.401 79 I N 1.804 122.361 120.570 -0.021 0.000 2.428 79 I HA 0.341 4.512 4.170 0.000 0.000 0.289 79 I C -0.369 175.675 176.117 -0.122 0.000 1.019 79 I CA -0.464 60.782 61.300 -0.089 0.000 1.351 79 I CB 1.748 39.584 38.000 -0.272 0.000 1.412 79 I HN 0.270 nan 8.210 nan 0.000 0.513 80 T N 6.333 120.829 114.554 -0.097 0.000 3.514 80 T HA 0.347 4.697 4.350 0.000 0.000 0.259 80 T C -2.219 172.425 174.700 -0.092 0.000 1.466 80 T CA -0.729 61.313 62.100 -0.096 0.000 1.562 80 T CB -0.036 68.803 68.868 -0.047 0.000 0.924 80 T HN 0.621 nan 8.240 nan 0.000 0.678 81 P HA 0.272 nan 4.420 nan 0.000 0.275 81 P C -0.309 176.972 177.300 -0.032 0.000 1.227 81 P CA -0.407 62.659 63.100 -0.057 0.000 0.781 81 P CB 0.805 32.532 31.700 0.046 0.000 0.906 82 D N 1.449 121.873 120.400 0.040 0.000 2.363 82 D HA -0.021 4.619 4.640 0.000 0.000 0.240 82 D C 1.076 177.403 176.300 0.045 0.000 1.236 82 D CA -0.302 53.719 54.000 0.034 0.000 0.927 82 D CB 0.642 41.475 40.800 0.055 0.000 1.150 82 D HN 0.086 nan 8.370 nan 0.000 0.458 83 K N 0.684 121.087 120.400 0.004 0.000 2.026 83 K HA -0.104 4.216 4.320 0.000 0.000 0.208 83 K C 1.988 178.606 176.600 0.030 0.000 1.048 83 K CA 1.942 58.220 56.287 -0.016 0.000 0.929 83 K CB -0.926 31.562 32.500 -0.019 0.000 0.713 83 K HN 0.510 nan 8.250 nan 0.000 0.439 84 A N 0.121 122.977 122.820 0.060 0.000 1.892 84 A HA -0.204 4.116 4.320 0.000 0.000 0.218 84 A C 2.238 179.874 177.584 0.086 0.000 1.188 84 A CA 1.917 53.994 52.037 0.067 0.000 0.631 84 A CB -1.069 17.978 19.000 0.078 0.000 0.822 84 A HN 0.482 nan 8.150 nan 0.000 0.447 85 F N 0.585 120.567 119.950 0.053 0.000 2.075 85 F HA -0.215 4.312 4.527 0.000 0.000 0.297 85 F C 2.523 178.445 175.800 0.205 0.000 1.113 85 F CA 2.299 60.367 58.000 0.112 0.000 1.218 85 F CB -0.571 38.507 39.000 0.131 0.000 0.984 85 F HN 0.329 nan 8.300 nan 0.000 0.472 86 Q N -0.119 119.771 119.800 0.151 0.000 2.248 86 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 86 Q C 1.612 177.755 176.000 0.239 0.000 0.984 86 Q CA 1.610 57.538 55.803 0.208 0.000 0.875 86 Q CB -0.359 28.201 28.738 -0.298 0.000 0.910 86 Q HN 0.480 nan 8.270 nan 0.000 0.433 87 D N 0.439 120.859 120.400 0.034 0.000 2.264 87 D HA -0.100 4.540 4.640 0.000 0.000 0.208 87 D C 1.120 177.370 176.300 -0.082 0.000 0.966 87 D CA 0.982 54.987 54.000 0.009 0.000 0.864 87 D CB 0.009 40.807 40.800 -0.004 0.000 0.933 87 D HN 0.213 nan 8.370 nan 0.000 0.499 88 K N -0.418 119.852 120.400 -0.217 0.000 2.504 88 K HA 0.005 4.326 4.320 0.000 0.000 0.195 88 K C 0.004 176.383 176.600 -0.368 0.000 1.036 88 K CA 0.266 56.369 56.287 -0.306 0.000 0.984 88 K CB 0.341 32.579 32.500 -0.437 0.000 0.788 88 K HN 0.030 nan 8.250 nan 0.000 0.488 89 L N -0.401 120.636 121.223 -0.309 0.000 2.354 89 L HA 0.284 4.624 4.340 0.000 0.000 0.264 89 L C -0.629 176.048 176.870 -0.321 0.000 1.008 89 L CA -0.952 53.609 54.840 -0.465 0.000 0.819 89 L CB 0.781 42.422 42.059 -0.696 0.000 1.339 89 L HN -0.094 nan 8.230 nan 0.000 0.420 90 Y N 2.432 122.634 120.300 -0.163 0.000 2.605 90 Y HA 0.099 4.649 4.550 0.000 0.000 0.336 90 Y C -1.346 174.551 175.900 -0.005 0.000 1.111 90 Y CA -1.676 56.423 58.100 -0.002 0.000 1.422 90 Y CB -0.167 38.385 38.460 0.153 0.000 1.193 90 Y HN 0.526 nan 8.280 nan 0.000 0.526 91 P HA -0.306 nan 4.420 nan 0.000 0.221 91 P C 1.376 178.858 177.300 0.303 0.000 1.153 91 P CA 1.972 65.281 63.100 0.348 0.000 0.858 91 P CB -0.186 31.688 31.700 0.290 0.000 0.783 92 F N -1.363 118.672 119.950 0.141 0.000 2.558 92 F HA -0.021 4.506 4.527 0.000 0.000 0.298 92 F C 1.803 177.624 175.800 0.035 0.000 1.119 92 F CA 1.190 59.240 58.000 0.082 0.000 1.451 92 F CB -1.726 37.297 39.000 0.038 0.000 1.091 92 F HN -0.124 nan 8.300 nan 0.000 0.563 93 T N -3.511 110.557 114.554 -0.810 0.000 2.942 93 T HA -0.111 4.239 4.350 0.000 0.000 0.265 93 T C 1.527 176.015 174.700 -0.354 0.000 1.062 93 T CA 0.804 62.439 62.100 -0.775 0.000 1.139 93 T CB -1.038 67.319 68.868 -0.851 0.000 0.883 93 T HN 0.584 nan 8.240 nan 0.000 0.468 94 W N 1.882 123.078 121.300 -0.173 0.000 2.418 94 W HA 0.079 4.740 4.660 0.000 0.000 0.292 94 W C 2.018 178.506 176.519 -0.052 0.000 1.213 94 W CA 0.119 57.410 57.345 -0.091 0.000 1.283 94 W CB -0.120 29.312 29.460 -0.047 0.000 1.119 94 W HN 0.185 nan 8.180 nan 0.000 0.542 95 D N 0.227 120.758 120.400 0.218 0.000 2.149 95 D HA -0.187 4.453 4.640 0.000 0.000 0.198 95 D C 2.156 178.537 176.300 0.135 0.000 0.990 95 D CA 1.804 55.905 54.000 0.169 0.000 0.839 95 D CB -0.664 40.241 40.800 0.175 0.000 0.948 95 D HN 0.113 nan 8.370 nan 0.000 0.460 96 A N 0.126 122.969 122.820 0.039 0.000 2.067 96 A HA -0.025 4.295 4.320 0.000 0.000 0.217 96 A C 1.926 179.586 177.584 0.127 0.000 1.156 96 A CA 1.091 53.140 52.037 0.020 0.000 0.683 96 A CB -0.116 18.622 19.000 -0.435 0.000 0.808 96 A HN 0.228 nan 8.150 nan 0.000 0.455 97 V N -2.779 117.181 119.914 0.077 0.000 3.342 97 V HA 0.376 4.496 4.120 0.000 0.000 0.322 97 V C 0.424 176.614 176.094 0.160 0.000 1.370 97 V CA -0.224 62.127 62.300 0.085 0.000 1.170 97 V CB -0.923 30.915 31.823 0.025 0.000 1.101 97 V HN 0.405 nan 8.190 nan 0.000 0.442 98 R N 0.744 121.354 120.500 0.184 0.000 2.338 98 R HA 0.516 4.857 4.340 0.000 0.000 0.317 98 R C -1.791 174.654 176.300 0.242 0.000 0.968 98 R CA -0.734 55.471 56.100 0.175 0.000 0.849 98 R CB 1.334 31.716 30.300 0.136 0.000 1.128 98 R HN 0.451 nan 8.270 nan 0.000 0.448 99 Y N 5.298 125.645 120.300 0.078 0.000 2.331 99 Y HA 0.231 4.782 4.550 0.000 0.000 0.326 99 Y C -0.987 174.945 175.900 0.054 0.000 1.020 99 Y CA -1.018 57.126 58.100 0.074 0.000 1.136 99 Y CB 1.140 39.647 38.460 0.078 0.000 1.157 99 Y HN 0.887 nan 8.280 nan 0.000 0.444 100 N N 4.234 122.640 118.700 -0.490 0.000 2.727 100 N HA -0.175 4.565 4.740 0.000 0.000 0.251 100 N C 0.940 176.357 175.510 -0.156 0.000 1.040 100 N CA 1.737 54.550 53.050 -0.394 0.000 0.712 100 N CB -1.192 36.959 38.487 -0.560 0.000 0.912 100 N HN 1.423 nan 8.380 nan 0.000 0.545 101 G N -2.122 106.630 108.800 -0.079 0.000 2.189 101 G HA2 -0.383 3.578 3.960 0.000 0.000 0.267 101 G HA3 -0.383 3.578 3.960 0.000 0.000 0.267 101 G C 0.094 174.985 174.900 -0.016 0.000 0.975 101 G CA 1.124 46.203 45.100 -0.035 0.000 0.644 101 G HN 0.456 nan 8.290 nan 0.000 0.537 102 K N -0.275 120.130 120.400 0.008 0.000 2.267 102 K HA 0.674 4.994 4.320 0.000 0.000 0.246 102 K C 0.169 176.803 176.600 0.057 0.000 0.954 102 K CA -0.963 55.338 56.287 0.024 0.000 0.824 102 K CB 1.613 34.137 32.500 0.041 0.000 1.167 102 K HN 0.153 nan 8.250 nan 0.000 0.431 103 L N 3.991 125.223 121.223 0.016 0.000 2.261 103 L HA 0.322 4.662 4.340 0.000 0.000 0.289 103 L C 1.590 178.489 176.870 0.048 0.000 1.059 103 L CA -0.273 54.581 54.840 0.023 0.000 0.816 103 L CB 0.225 42.234 42.059 -0.082 0.000 1.191 103 L HN 0.632 nan 8.230 nan 0.000 0.431 104 I N 0.048 120.688 120.570 0.117 0.000 3.030 104 I HA 0.369 4.539 4.170 0.000 0.000 0.270 104 I C 0.832 177.059 176.117 0.183 0.000 1.211 104 I CA 0.234 61.630 61.300 0.161 0.000 1.479 104 I CB 0.161 38.300 38.000 0.232 0.000 1.105 104 I HN 0.518 nan 8.210 nan 0.000 0.447 105 A N -0.249 122.640 122.820 0.114 0.000 2.602 105 A HA 0.684 5.004 4.320 0.000 0.000 0.290 105 A C -1.859 175.734 177.584 0.014 0.000 1.114 105 A CA -0.467 51.626 52.037 0.093 0.000 0.683 105 A CB 0.637 19.625 19.000 -0.019 0.000 1.281 105 A HN 0.144 nan 8.150 nan 0.000 0.416 106 Y N 0.629 120.939 120.300 0.016 0.000 2.308 106 Y HA 0.468 5.018 4.550 0.000 0.000 0.329 106 Y C -2.158 173.629 175.900 -0.188 0.000 1.111 106 Y CA -1.666 56.439 58.100 0.008 0.000 1.179 106 Y CB 1.277 39.747 38.460 0.017 0.000 1.201 106 Y HN 0.378 nan 8.280 nan 0.000 0.483 107 P HA 0.175 nan 4.420 nan 0.000 0.284 107 P C -0.176 177.000 177.300 -0.206 0.000 1.253 107 P CA -0.062 62.858 63.100 -0.300 0.000 0.800 107 P CB 1.323 32.707 31.700 -0.526 0.000 0.961 108 I N 0.850 121.346 120.570 -0.124 0.000 3.673 108 I HA 0.393 4.563 4.170 0.000 0.000 0.281 108 I C 0.763 176.867 176.117 -0.022 0.000 1.182 108 I CA 0.303 61.583 61.300 -0.033 0.000 1.391 108 I CB -0.765 37.295 38.000 0.100 0.000 1.383 108 I HN 0.301 nan 8.210 nan 0.000 0.456 109 A N 0.722 123.533 122.820 -0.016 0.000 2.566 109 A HA 0.629 4.949 4.320 0.000 0.000 0.297 109 A C -0.988 176.607 177.584 0.019 0.000 1.059 109 A CA -0.379 51.672 52.037 0.024 0.000 0.691 109 A CB 1.333 20.375 19.000 0.069 0.000 1.282 109 A HN -0.152 nan 8.150 nan 0.000 0.401 110 V N 1.683 121.631 119.914 0.056 0.000 2.649 110 V HA 0.418 4.538 4.120 0.000 0.000 0.292 110 V C 0.102 176.266 176.094 0.116 0.000 1.055 110 V CA -0.047 62.307 62.300 0.089 0.000 1.023 110 V CB 1.141 33.070 31.823 0.176 0.000 0.992 110 V HN 0.894 nan 8.190 nan 0.000 0.480 111 E N 2.561 122.851 120.200 0.150 0.000 2.248 111 E HA 0.807 5.157 4.350 0.000 0.000 0.267 111 E C -0.795 175.948 176.600 0.238 0.000 0.877 111 E CA -0.762 55.759 56.400 0.202 0.000 0.759 111 E CB 2.411 32.293 29.700 0.303 0.000 1.182 111 E HN 0.825 nan 8.360 nan 0.000 0.418 112 A N 2.713 125.639 122.820 0.175 0.000 2.547 112 A HA 0.488 4.808 4.320 0.000 0.000 0.297 112 A C -1.194 176.417 177.584 0.045 0.000 1.056 112 A CA -0.739 51.390 52.037 0.153 0.000 0.688 112 A CB 0.943 20.017 19.000 0.122 0.000 1.282 112 A HN 0.574 nan 8.150 nan 0.000 0.400 113 L N 2.281 123.489 121.223 -0.025 0.000 2.410 113 L HA 0.325 4.665 4.340 0.000 0.000 0.273 113 L C 0.555 177.412 176.870 -0.023 0.000 1.144 113 L CA 0.060 54.839 54.840 -0.102 0.000 0.863 113 L CB 1.085 43.006 42.059 -0.231 0.000 1.140 113 L HN 0.807 nan 8.230 nan 0.000 0.463 114 S N 3.204 118.909 115.700 0.008 0.000 2.767 114 S HA 0.632 5.102 4.470 0.000 0.000 0.300 114 S C -0.741 173.886 174.600 0.046 0.000 1.123 114 S CA -0.686 57.556 58.200 0.071 0.000 0.992 114 S CB 1.912 65.225 63.200 0.188 0.000 1.138 114 S HN 0.384 nan 8.310 nan 0.000 0.550 115 L N 1.719 122.971 121.223 0.048 0.000 2.298 115 L HA 0.621 4.961 4.340 0.000 0.000 0.284 115 L C -1.425 175.502 176.870 0.095 0.000 1.013 115 L CA -0.281 54.565 54.840 0.011 0.000 0.824 115 L CB 0.096 42.124 42.059 -0.053 0.000 1.221 115 L HN 0.571 nan 8.230 nan 0.000 0.418 116 I N 6.294 126.885 120.570 0.036 0.000 2.404 116 I HA 0.447 4.617 4.170 0.000 0.000 0.293 116 I C -0.902 175.286 176.117 0.117 0.000 0.992 116 I CA -0.822 60.519 61.300 0.068 0.000 1.149 116 I CB 1.420 39.337 38.000 -0.138 0.000 1.315 116 I HN 0.653 nan 8.210 nan 0.000 0.446 117 Y N 3.558 123.964 120.300 0.178 0.000 2.634 117 Y HA 0.531 5.082 4.550 0.000 0.000 0.340 117 Y C -0.788 175.423 175.900 0.518 0.000 1.058 117 Y CA -1.836 56.488 58.100 0.373 0.000 1.081 117 Y CB 0.693 39.238 38.460 0.141 0.000 1.295 117 Y HN 0.375 nan 8.280 nan 0.000 0.487 118 N N 1.728 120.614 118.700 0.310 0.000 2.527 118 N HA 0.185 4.926 4.740 0.000 0.000 0.236 118 N C 0.128 175.632 175.510 -0.011 0.000 0.999 118 N CA -0.148 52.877 53.050 -0.040 0.000 0.935 118 N CB 0.979 39.331 38.487 -0.225 0.000 1.132 118 N HN 0.794 nan 8.380 nan 0.000 0.511 119 K N 1.138 121.459 120.400 -0.132 0.000 2.209 119 K HA -0.097 4.223 4.320 0.000 0.000 0.204 119 K C 0.311 176.902 176.600 -0.016 0.000 1.048 119 K CA 1.007 57.261 56.287 -0.054 0.000 0.940 119 K CB 0.365 32.778 32.500 -0.144 0.000 0.729 119 K HN 0.465 nan 8.250 nan 0.000 0.451 120 D N 0.261 120.633 120.400 -0.047 0.000 2.317 120 D HA -0.056 4.584 4.640 0.000 0.000 0.211 120 D C 0.882 177.169 176.300 -0.023 0.000 0.966 120 D CA 0.887 54.864 54.000 -0.038 0.000 0.876 120 D CB 0.290 41.056 40.800 -0.056 0.000 0.927 120 D HN 0.076 nan 8.370 nan 0.000 0.519 121 L N -0.377 120.838 121.223 -0.012 0.000 2.959 121 L HA 0.285 4.625 4.340 0.000 0.000 0.259 121 L C -0.346 176.552 176.870 0.046 0.000 1.185 121 L CA -0.012 54.830 54.840 0.004 0.000 0.998 121 L CB 0.712 42.760 42.059 -0.018 0.000 1.337 121 L HN -0.150 nan 8.230 nan 0.000 0.555 122 L N -0.891 120.377 121.223 0.075 0.000 4.429 122 L HA 0.207 4.547 4.340 0.000 0.000 0.224 122 L C -2.379 174.600 176.870 0.181 0.000 1.075 122 L CA -0.127 54.778 54.840 0.108 0.000 1.418 122 L CB 0.652 42.785 42.059 0.124 0.000 1.814 122 L HN -0.186 nan 8.230 nan 0.000 0.723 123 P HA 0.090 nan 4.420 nan 0.000 0.234 123 P C -0.425 176.968 177.300 0.156 0.000 1.167 123 P CA 0.970 64.151 63.100 0.135 0.000 0.763 123 P CB 0.120 31.853 31.700 0.054 0.000 0.835 124 N N -0.160 118.588 118.700 0.081 0.000 2.617 124 N HA 0.202 4.942 4.740 0.000 0.000 0.263 124 N C -2.771 172.654 175.510 -0.141 0.000 1.074 124 N CA -1.904 51.129 53.050 -0.027 0.000 0.841 124 N CB 1.162 39.631 38.487 -0.030 0.000 1.221 124 N HN 0.006 nan 8.380 nan 0.000 0.529 125 P HA 0.218 nan 4.420 nan 0.000 0.276 125 P C -2.587 174.517 177.300 -0.327 0.000 1.230 125 P CA -0.982 61.795 63.100 -0.538 0.000 0.776 125 P CB 0.541 31.505 31.700 -1.226 0.000 0.888 126 P HA 0.057 nan 4.420 nan 0.000 0.268 126 P C 0.209 177.383 177.300 -0.210 0.000 1.208 126 P CA 0.015 63.000 63.100 -0.191 0.000 0.777 126 P CB 0.715 32.309 31.700 -0.177 0.000 0.875 127 K N 0.452 120.761 120.400 -0.151 0.000 2.399 127 K HA 0.184 4.504 4.320 0.000 0.000 0.204 127 K C 0.043 176.589 176.600 -0.090 0.000 1.023 127 K CA -0.018 56.191 56.287 -0.129 0.000 1.127 127 K CB -0.321 32.121 32.500 -0.097 0.000 0.856 127 K HN 0.709 nan 8.250 nan 0.000 0.514 128 T N -4.916 109.579 114.554 -0.099 0.000 2.843 128 T HA 0.298 4.648 4.350 0.000 0.000 0.302 128 T C 0.033 174.715 174.700 -0.030 0.000 1.232 128 T CA -0.837 61.254 62.100 -0.015 0.000 1.009 128 T CB 0.267 69.138 68.868 0.004 0.000 1.254 128 T HN 0.111 nan 8.240 nan 0.000 0.504 129 W N 0.396 121.714 121.300 0.030 0.000 2.576 129 W HA 0.227 4.888 4.660 0.000 0.000 0.270 129 W C 1.972 178.587 176.519 0.161 0.000 1.255 129 W CA 0.373 57.803 57.345 0.141 0.000 1.314 129 W CB -0.066 29.526 29.460 0.219 0.000 1.101 129 W HN 0.772 nan 8.180 nan 0.000 0.595 130 E N 0.425 120.728 120.200 0.172 0.000 2.152 130 E HA -0.168 4.182 4.350 0.000 0.000 0.192 130 E C 1.258 177.932 176.600 0.124 0.000 0.983 130 E CA 1.219 57.681 56.400 0.104 0.000 0.818 130 E CB -0.712 28.959 29.700 -0.049 0.000 0.758 130 E HN 0.436 nan 8.360 nan 0.000 0.467 131 E N 0.692 120.929 120.200 0.061 0.000 2.351 131 E HA 0.112 4.462 4.350 0.000 0.000 0.236 131 E C 0.592 177.195 176.600 0.006 0.000 1.341 131 E CA 0.069 56.481 56.400 0.020 0.000 1.579 131 E CB -0.223 29.467 29.700 -0.016 0.000 1.393 131 E HN 0.288 nan 8.360 nan 0.000 0.438 132 I N -0.964 119.633 120.570 0.045 0.000 4.228 132 I HA 0.111 4.281 4.170 0.000 0.000 0.298 132 I C -1.101 174.966 176.117 -0.083 0.000 1.206 132 I CA -0.993 60.297 61.300 -0.017 0.000 1.322 132 I CB -0.272 37.714 38.000 -0.022 0.000 1.411 132 I HN 0.035 nan 8.210 nan 0.000 0.454 133 P HA -0.205 nan 4.420 nan 0.000 0.217 133 P C 1.442 178.618 177.300 -0.207 0.000 1.148 133 P CA 2.004 64.849 63.100 -0.424 0.000 0.834 133 P CB 0.073 31.689 31.700 -0.141 0.000 0.783 134 A N -0.593 122.206 122.820 -0.035 0.000 1.854 134 A HA -0.123 4.198 4.320 0.000 0.000 0.214 134 A C 1.989 179.584 177.584 0.019 0.000 1.192 134 A CA 1.145 53.196 52.037 0.024 0.000 0.611 134 A CB -1.649 17.368 19.000 0.028 0.000 0.832 134 A HN 0.168 nan 8.150 nan 0.000 0.442 135 L N 0.468 121.687 121.223 -0.007 0.000 2.551 135 L HA -0.151 4.190 4.340 0.000 0.000 0.230 135 L C 1.449 178.328 176.870 0.015 0.000 1.163 135 L CA 2.362 57.200 54.840 -0.003 0.000 0.826 135 L CB -0.775 41.269 42.059 -0.025 0.000 0.943 135 L HN 0.530 nan 8.230 nan 0.000 0.452 136 D N -0.588 119.825 120.400 0.022 0.000 2.149 136 D HA -0.176 4.464 4.640 0.000 0.000 0.206 136 D C 2.163 178.538 176.300 0.124 0.000 0.967 136 D CA 1.365 55.420 54.000 0.091 0.000 0.848 136 D CB 0.010 40.916 40.800 0.176 0.000 0.998 136 D HN 0.524 nan 8.370 nan 0.000 0.474 137 K N 0.373 120.856 120.400 0.139 0.000 2.362 137 K HA -0.104 4.216 4.320 0.000 0.000 0.200 137 K C 1.903 178.541 176.600 0.063 0.000 1.046 137 K CA 1.041 57.391 56.287 0.105 0.000 0.952 137 K CB -0.062 32.505 32.500 0.110 0.000 0.753 137 K HN 0.195 nan 8.250 nan 0.000 0.466 138 E N 1.190 121.421 120.200 0.052 0.000 2.170 138 E HA -0.043 4.308 4.350 0.000 0.000 0.191 138 E C 1.709 178.328 176.600 0.031 0.000 0.981 138 E CA 0.418 56.839 56.400 0.035 0.000 0.830 138 E CB 0.146 29.861 29.700 0.026 0.000 0.775 138 E HN 0.411 nan 8.360 nan 0.000 0.470 139 L N -0.107 121.139 121.223 0.038 0.000 2.463 139 L HA 0.134 4.474 4.340 0.000 0.000 0.219 139 L C 2.177 179.069 176.870 0.037 0.000 1.088 139 L CA 0.135 54.996 54.840 0.034 0.000 0.849 139 L CB 0.166 42.248 42.059 0.038 0.000 1.012 139 L HN -0.083 nan 8.230 nan 0.000 0.468 140 K N 0.961 121.389 120.400 0.048 0.000 2.365 140 K HA 0.045 4.365 4.320 0.000 0.000 0.199 140 K C 1.929 178.548 176.600 0.031 0.000 1.045 140 K CA 0.975 57.289 56.287 0.045 0.000 0.962 140 K CB -0.034 32.502 32.500 0.060 0.000 0.759 140 K HN 0.223 nan 8.250 nan 0.000 0.469 141 A N 1.675 124.513 122.820 0.030 0.000 1.832 141 A HA -0.161 4.159 4.320 0.000 0.000 0.214 141 A C 1.368 178.961 177.584 0.016 0.000 1.200 141 A CA 1.735 53.785 52.037 0.021 0.000 0.610 141 A CB -0.572 18.441 19.000 0.021 0.000 0.842 141 A HN 0.407 nan 8.150 nan 0.000 0.444 142 K N -0.002 120.407 120.400 0.015 0.000 3.077 142 K HA 0.301 4.621 4.320 0.000 0.000 0.269 142 K C 0.588 177.193 176.600 0.008 0.000 0.973 142 K CA 0.494 56.787 56.287 0.009 0.000 1.162 142 K CB -1.215 31.290 32.500 0.007 0.000 1.079 142 K HN 0.979 nan 8.250 nan 0.000 0.456 143 G N 1.306 110.113 108.800 0.011 0.000 2.314 143 G HA2 -0.243 3.717 3.960 0.000 0.000 0.292 143 G HA3 -0.243 3.717 3.960 0.000 0.000 0.292 143 G C -0.545 174.362 174.900 0.011 0.000 1.059 143 G CA 0.240 45.345 45.100 0.010 0.000 0.982 143 G HN 0.433 nan 8.290 nan 0.000 0.505 144 K N -1.048 119.363 120.400 0.019 0.000 2.092 144 K HA 0.845 5.165 4.320 0.000 0.000 0.252 144 K C 0.022 176.645 176.600 0.039 0.000 0.988 144 K CA -0.026 56.275 56.287 0.024 0.000 0.837 144 K CB 1.248 33.760 32.500 0.021 0.000 1.493 144 K HN 0.845 nan 8.250 nan 0.000 0.449 145 S N -1.428 114.302 115.700 0.051 0.000 2.540 145 S HA 0.634 5.104 4.470 0.000 0.000 0.275 145 S C 0.459 175.107 174.600 0.080 0.000 1.123 145 S CA -0.275 57.968 58.200 0.071 0.000 0.907 145 S CB 1.918 65.162 63.200 0.073 0.000 1.081 145 S HN 0.601 nan 8.310 nan 0.000 0.476 146 A N 1.813 124.683 122.820 0.083 0.000 1.832 146 A HA 0.362 4.682 4.320 0.000 0.000 0.214 146 A C 0.656 178.287 177.584 0.079 0.000 1.200 146 A CA 1.221 53.297 52.037 0.064 0.000 0.610 146 A CB -0.669 18.350 19.000 0.032 0.000 0.842 146 A HN 0.963 nan 8.150 nan 0.000 0.444 147 L N -1.316 119.961 121.223 0.091 0.000 2.341 147 L HA 0.725 5.065 4.340 0.000 0.000 0.267 147 L C -1.056 175.925 176.870 0.184 0.000 1.009 147 L CA -0.255 54.659 54.840 0.123 0.000 0.819 147 L CB 1.916 44.028 42.059 0.087 0.000 1.323 147 L HN 0.362 nan 8.230 nan 0.000 0.425 148 M N 5.864 125.601 119.600 0.228 0.000 2.356 148 M HA 0.290 4.770 4.480 0.000 0.000 0.215 148 M C -1.580 174.849 176.300 0.215 0.000 0.978 148 M CA -0.176 55.233 55.300 0.181 0.000 0.972 148 M CB 1.274 33.944 32.600 0.117 0.000 2.529 148 M HN 0.588 nan 8.290 nan 0.000 0.447 149 F N 0.463 120.399 119.950 -0.023 0.000 2.675 149 F HA 0.649 5.176 4.527 0.000 0.000 0.324 149 F C -0.146 175.568 175.800 -0.143 0.000 1.106 149 F CA -1.328 56.626 58.000 -0.076 0.000 0.970 149 F CB 0.598 39.620 39.000 0.038 0.000 1.385 149 F HN 0.427 nan 8.300 nan 0.000 0.489 150 N N 1.307 119.688 118.700 -0.532 0.000 2.434 150 N HA 0.086 4.826 4.740 0.000 0.000 0.268 150 N C -0.105 175.011 175.510 -0.656 0.000 1.256 150 N CA 0.209 52.858 53.050 -0.668 0.000 0.914 150 N CB 0.675 38.559 38.487 -1.005 0.000 1.088 150 N HN 0.711 nan 8.380 nan 0.000 0.478 151 L N 3.303 124.218 121.223 -0.514 0.000 2.667 151 L HA 0.194 4.534 4.340 0.000 0.000 0.232 151 L C 1.830 178.625 176.870 -0.125 0.000 1.138 151 L CA 0.198 54.828 54.840 -0.349 0.000 0.921 151 L CB 0.099 41.952 42.059 -0.344 0.000 1.180 151 L HN 0.463 nan 8.230 nan 0.000 0.487 152 Q N -0.421 119.314 119.800 -0.108 0.000 2.226 152 Q HA 0.151 4.491 4.340 0.000 0.000 0.199 152 Q C 0.328 176.346 176.000 0.029 0.000 0.945 152 Q CA 0.617 56.398 55.803 -0.037 0.000 0.861 152 Q CB 0.320 29.029 28.738 -0.048 0.000 0.953 152 Q HN 0.282 nan 8.270 nan 0.000 0.490 153 E N 2.534 122.789 120.200 0.093 0.000 2.167 153 E HA 0.120 4.470 4.350 0.000 0.000 0.284 153 E C -1.734 175.071 176.600 0.341 0.000 1.016 153 E CA -2.055 54.464 56.400 0.199 0.000 0.817 153 E CB 1.307 31.198 29.700 0.318 0.000 1.080 153 E HN 0.030 nan 8.360 nan 0.000 0.397 154 P HA -0.171 nan 4.420 nan 0.000 0.234 154 P C 0.989 178.596 177.300 0.511 0.000 1.162 154 P CA 0.728 64.048 63.100 0.367 0.000 0.759 154 P CB 0.099 31.995 31.700 0.326 0.000 0.813 155 Y N 0.159 120.570 120.300 0.185 0.000 2.373 155 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 155 Y C 1.718 177.717 175.900 0.164 0.000 1.129 155 Y CA 0.995 59.132 58.100 0.061 0.000 1.226 155 Y CB -0.734 37.564 38.460 -0.271 0.000 1.000 155 Y HN -0.221 nan 8.280 nan 0.000 0.549 156 F N -0.870 119.260 119.950 0.299 0.000 2.317 156 F HA 0.001 4.528 4.527 0.000 0.000 0.293 156 F C 2.541 178.563 175.800 0.370 0.000 1.085 156 F CA 1.413 59.593 58.000 0.300 0.000 1.390 156 F CB -0.998 38.304 39.000 0.502 0.000 1.077 156 F HN 0.029 nan 8.300 nan 0.000 0.517 157 T N -2.745 112.166 114.554 0.596 0.000 3.100 157 T HA -0.136 4.214 4.350 0.000 0.000 0.253 157 T C 1.777 176.654 174.700 0.294 0.000 1.118 157 T CA 0.013 62.367 62.100 0.423 0.000 1.058 157 T CB -0.674 68.411 68.868 0.361 0.000 0.953 157 T HN 0.526 nan 8.240 nan 0.000 0.515 158 W N 2.556 123.975 121.300 0.197 0.000 2.379 158 W HA -0.013 4.647 4.660 0.000 0.000 0.307 158 W C -1.691 174.834 176.519 0.010 0.000 1.200 158 W CA 0.646 58.091 57.345 0.166 0.000 1.297 158 W CB -1.011 28.679 29.460 0.383 0.000 1.140 158 W HN 0.264 nan 8.180 nan 0.000 0.507 159 P HA -0.266 nan 4.420 nan 0.000 0.218 159 P C 1.780 178.876 177.300 -0.341 0.000 1.154 159 P CA 2.006 65.002 63.100 -0.173 0.000 0.872 159 P CB -0.479 31.201 31.700 -0.033 0.000 0.790 160 L N -1.057 119.929 121.223 -0.395 0.000 2.072 160 L HA -0.078 4.262 4.340 0.000 0.000 0.205 160 L C 2.130 178.612 176.870 -0.648 0.000 1.079 160 L CA 1.682 56.115 54.840 -0.678 0.000 0.752 160 L CB -0.993 40.508 42.059 -0.929 0.000 0.906 160 L HN -0.110 nan 8.230 nan 0.000 0.436 161 I N -0.705 119.531 120.570 -0.556 0.000 2.439 161 I HA -0.189 3.981 4.170 0.000 0.000 0.251 161 I C 2.494 178.179 176.117 -0.721 0.000 1.139 161 I CA 0.883 61.851 61.300 -0.553 0.000 1.438 161 I CB -0.697 37.050 38.000 -0.422 0.000 1.085 161 I HN 0.308 nan 8.210 nan 0.000 0.427 162 A N 1.102 123.311 122.820 -1.017 0.000 1.840 162 A HA -0.055 4.265 4.320 0.000 0.000 0.214 162 A C 2.624 179.952 177.584 -0.427 0.000 1.198 162 A CA 1.547 53.030 52.037 -0.924 0.000 0.608 162 A CB -1.038 17.280 19.000 -1.136 0.000 0.839 162 A HN 0.356 nan 8.150 nan 0.000 0.443 163 A N 0.054 122.668 122.820 -0.344 0.000 1.920 163 A HA -0.362 3.958 4.320 0.000 0.000 0.229 163 A C 1.582 179.121 177.584 -0.076 0.000 1.516 163 A CA 2.702 54.643 52.037 -0.160 0.000 0.714 163 A CB -1.142 17.790 19.000 -0.114 0.000 0.845 163 A HN 0.517 nan 8.150 nan 0.000 0.493 164 D N -2.007 118.375 120.400 -0.030 0.000 2.538 164 D HA 0.401 5.041 4.640 0.000 0.000 0.234 164 D C 0.848 177.144 176.300 -0.008 0.000 1.191 164 D CA 1.154 55.170 54.000 0.027 0.000 0.828 164 D CB -0.505 40.401 40.800 0.177 0.000 0.981 164 D HN 0.821 nan 8.370 nan 0.000 0.490 165 G N -0.818 107.960 108.800 -0.037 0.000 2.168 165 G HA2 -0.128 3.832 3.960 0.000 0.000 0.197 165 G HA3 -0.128 3.832 3.960 0.000 0.000 0.197 165 G C 0.618 175.563 174.900 0.075 0.000 0.997 165 G CA -0.364 44.754 45.100 0.029 0.000 0.658 165 G HN 0.582 nan 8.290 nan 0.000 0.513 166 G N 0.052 108.788 108.800 -0.106 0.000 2.415 166 G HA2 0.754 4.714 3.960 0.000 0.000 0.269 166 G HA3 0.754 4.714 3.960 0.000 0.000 0.269 166 G C -0.416 174.486 174.900 0.004 0.000 1.209 166 G CA 0.027 45.017 45.100 -0.183 0.000 0.835 166 G HN 1.536 nan 8.290 nan 0.000 0.534 167 Y N -0.985 119.406 120.300 0.153 0.000 2.581 167 Y HA 0.717 5.268 4.550 0.000 0.000 0.337 167 Y C 0.590 176.655 175.900 0.276 0.000 1.108 167 Y CA -0.871 57.407 58.100 0.295 0.000 1.033 167 Y CB 0.681 39.225 38.460 0.140 0.000 1.318 167 Y HN 0.744 nan 8.280 nan 0.000 0.459 168 A N 2.078 124.954 122.820 0.093 0.000 2.213 168 A HA 0.219 4.540 4.320 0.000 0.000 0.192 168 A C -0.366 176.800 177.584 -0.697 0.000 1.296 168 A CA 1.021 52.535 52.037 -0.873 0.000 0.703 168 A CB -0.687 17.589 19.000 -1.207 0.000 0.941 168 A HN 0.594 nan 8.150 nan 0.000 0.517 169 F N -0.387 119.619 119.950 0.094 0.000 2.426 169 F HA 0.524 5.051 4.527 0.000 0.000 0.348 169 F C 0.231 176.340 175.800 0.515 0.000 1.124 169 F CA -1.329 56.825 58.000 0.257 0.000 1.008 169 F CB 1.148 40.224 39.000 0.128 0.000 1.139 169 F HN 0.209 nan 8.300 nan 0.000 0.452 170 K N 2.633 123.458 120.400 0.709 0.000 2.569 170 K HA -0.083 4.238 4.320 0.000 0.000 0.280 170 K C -1.589 175.229 176.600 0.362 0.000 0.984 170 K CA 0.560 57.081 56.287 0.390 0.000 1.064 170 K CB -0.142 32.515 32.500 0.261 0.000 0.866 170 K HN 0.600 nan 8.250 nan 0.000 0.492 171 Y N 2.839 123.176 120.300 0.061 0.000 2.485 171 Y HA 0.392 4.942 4.550 0.000 0.000 0.345 171 Y C 0.087 175.930 175.900 -0.096 0.000 0.998 171 Y CA -0.276 57.776 58.100 -0.080 0.000 1.059 171 Y CB 1.557 39.933 38.460 -0.140 0.000 1.234 171 Y HN 0.901 nan 8.280 nan 0.000 0.461 172 E N 0.638 120.321 120.200 -0.862 0.000 3.468 172 E HA 0.155 4.506 4.350 0.000 0.000 0.226 172 E C -0.672 175.548 176.600 -0.634 0.000 1.232 172 E CA 0.017 56.087 56.400 -0.550 0.000 1.250 172 E CB 0.032 29.571 29.700 -0.268 0.000 2.946 172 E HN 0.438 nan 8.360 nan 0.000 0.682 173 N N 1.086 119.514 118.700 -0.453 0.000 2.652 173 N HA 0.426 5.166 4.740 0.000 0.000 0.259 173 N C 0.423 175.741 175.510 -0.320 0.000 1.240 173 N CA 0.640 53.509 53.050 -0.302 0.000 0.951 173 N CB 0.639 39.024 38.487 -0.169 0.000 1.281 173 N HN 0.643 nan 8.380 nan 0.000 0.507 174 G N -0.381 108.087 108.800 -0.553 0.000 2.176 174 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 174 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 174 G C 0.096 174.902 174.900 -0.157 0.000 0.979 174 G CA 0.053 45.021 45.100 -0.220 0.000 0.641 174 G HN 0.386 nan 8.290 nan 0.000 0.530 175 K N -0.925 119.252 120.400 -0.371 0.000 2.350 175 K HA 0.659 4.979 4.320 0.000 0.000 0.241 175 K C -1.207 175.284 176.600 -0.183 0.000 0.994 175 K CA -0.955 55.246 56.287 -0.144 0.000 0.839 175 K CB 1.569 34.027 32.500 -0.069 0.000 1.244 175 K HN 0.072 nan 8.250 nan 0.000 0.443 176 Y N 0.402 120.796 120.300 0.156 0.000 2.331 176 Y HA 0.100 4.651 4.550 0.000 0.000 0.338 176 Y C 0.015 175.970 175.900 0.092 0.000 0.992 176 Y CA -0.641 57.581 58.100 0.202 0.000 1.121 176 Y CB 1.249 39.838 38.460 0.214 0.000 1.184 176 Y HN 0.460 nan 8.280 nan 0.000 0.469 177 D N 5.129 125.688 120.400 0.266 0.000 2.483 177 D HA 0.073 4.713 4.640 0.000 0.000 0.220 177 D C 1.218 177.636 176.300 0.196 0.000 1.173 177 D CA -0.040 54.063 54.000 0.172 0.000 0.964 177 D CB 0.298 41.189 40.800 0.151 0.000 1.046 177 D HN 0.725 nan 8.370 nan 0.000 0.517 178 I N -0.086 120.510 120.570 0.044 0.000 2.953 178 I HA -0.172 3.998 4.170 0.000 0.000 0.271 178 I C 1.433 177.589 176.117 0.066 0.000 1.286 178 I CA 0.632 61.862 61.300 -0.116 0.000 1.449 178 I CB -0.044 37.737 38.000 -0.365 0.000 1.086 178 I HN -0.025 nan 8.210 nan 0.000 0.483 179 K N 0.772 121.233 120.400 0.102 0.000 2.211 179 K HA 0.033 4.353 4.320 0.000 0.000 0.201 179 K C 0.365 177.065 176.600 0.167 0.000 1.052 179 K CA 0.401 56.755 56.287 0.111 0.000 0.973 179 K CB -0.124 32.427 32.500 0.084 0.000 0.766 179 K HN 0.325 nan 8.250 nan 0.000 0.466 180 D N 1.844 122.377 120.400 0.221 0.000 2.422 180 D HA 0.081 4.721 4.640 0.000 0.000 0.227 180 D C -1.112 175.378 176.300 0.318 0.000 1.190 180 D CA -0.083 54.076 54.000 0.264 0.000 0.905 180 D CB 0.436 41.411 40.800 0.291 0.000 1.034 180 D HN -0.280 nan 8.370 nan 0.000 0.507 181 V N 2.887 122.910 119.914 0.183 0.000 2.347 181 V HA 0.502 4.622 4.120 0.000 0.000 0.280 181 V C 1.074 177.023 176.094 -0.242 0.000 1.021 181 V CA -0.926 61.391 62.300 0.029 0.000 0.847 181 V CB 1.755 33.635 31.823 0.096 0.000 0.990 181 V HN 0.544 nan 8.190 nan 0.000 0.444 182 G N 3.049 111.333 108.800 -0.859 0.000 3.444 182 G HA2 0.458 4.418 3.960 0.000 0.000 0.315 182 G HA3 0.458 4.418 3.960 0.000 0.000 0.315 182 G C 0.407 175.008 174.900 -0.498 0.000 1.079 182 G CA 0.243 44.597 45.100 -1.242 0.000 1.500 182 G HN 0.963 nan 8.290 nan 0.000 0.518 183 V N -1.180 118.641 119.914 -0.156 0.000 3.392 183 V HA 0.324 4.444 4.120 0.000 0.000 0.285 183 V C 0.493 176.604 176.094 0.027 0.000 1.582 183 V CA 0.534 62.858 62.300 0.040 0.000 1.034 183 V CB 0.962 32.874 31.823 0.148 0.000 0.846 183 V HN 0.304 nan 8.190 nan 0.000 0.431 184 D N 2.136 122.536 120.400 0.000 0.000 2.538 184 D HA 0.199 4.839 4.640 0.000 0.000 0.231 184 D C 0.538 176.853 176.300 0.025 0.000 1.229 184 D CA 0.036 54.050 54.000 0.023 0.000 0.828 184 D CB 0.094 40.913 40.800 0.032 0.000 1.035 184 D HN 0.764 nan 8.370 nan 0.000 0.495 185 N N -0.521 118.190 118.700 0.018 0.000 2.418 185 N HA 0.342 5.082 4.740 0.000 0.000 0.283 185 N C 1.293 176.828 175.510 0.041 0.000 1.267 185 N CA -0.043 53.034 53.050 0.046 0.000 0.975 185 N CB 0.151 38.688 38.487 0.084 0.000 1.167 185 N HN -0.129 nan 8.380 nan 0.000 0.581 186 A N -0.663 122.187 122.820 0.049 0.000 1.873 186 A HA 0.059 4.379 4.320 0.000 0.000 0.215 186 A C 2.057 179.667 177.584 0.043 0.000 1.186 186 A CA 1.824 53.887 52.037 0.043 0.000 0.616 186 A CB -1.744 17.280 19.000 0.040 0.000 0.823 186 A HN 0.780 nan 8.150 nan 0.000 0.442 187 G N -0.522 108.303 108.800 0.042 0.000 2.442 187 G HA2 -0.012 3.948 3.960 0.000 0.000 0.219 187 G HA3 -0.012 3.948 3.960 0.000 0.000 0.219 187 G C 1.702 176.595 174.900 -0.012 0.000 1.141 187 G CA 1.604 46.723 45.100 0.033 0.000 0.763 187 G HN 0.779 nan 8.290 nan 0.000 0.554 188 A N 1.063 123.864 122.820 -0.031 0.000 1.841 188 A HA 0.035 4.355 4.320 0.000 0.000 0.214 188 A C 2.293 179.852 177.584 -0.042 0.000 1.195 188 A CA 1.913 53.905 52.037 -0.075 0.000 0.611 188 A CB -0.443 18.535 19.000 -0.036 0.000 0.835 188 A HN 0.336 nan 8.150 nan 0.000 0.443 189 K N -0.048 120.354 120.400 0.003 0.000 2.059 189 K HA -0.205 4.115 4.320 0.000 0.000 0.212 189 K C 2.300 178.919 176.600 0.031 0.000 1.050 189 K CA 1.315 57.615 56.287 0.022 0.000 0.927 189 K CB -0.516 32.006 32.500 0.037 0.000 0.714 189 K HN 0.461 nan 8.250 nan 0.000 0.447 190 A N 1.464 124.320 122.820 0.060 0.000 1.848 190 A HA -0.201 4.119 4.320 0.000 0.000 0.217 190 A C 2.526 180.144 177.584 0.057 0.000 1.220 190 A CA 2.364 54.492 52.037 0.152 0.000 0.645 190 A CB -1.695 17.464 19.000 0.264 0.000 0.842 190 A HN 0.461 nan 8.150 nan 0.000 0.451 191 G N -0.845 107.823 108.800 -0.220 0.000 2.469 191 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 191 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 191 G C 1.483 176.160 174.900 -0.371 0.000 1.136 191 G CA 1.410 46.060 45.100 -0.749 0.000 0.759 191 G HN 0.516 nan 8.290 nan 0.000 0.562 192 L N 0.921 122.042 121.223 -0.171 0.000 2.044 192 L HA 0.044 4.384 4.340 0.000 0.000 0.205 192 L C 2.941 179.802 176.870 -0.014 0.000 1.075 192 L CA 2.570 57.366 54.840 -0.073 0.000 0.747 192 L CB -1.101 40.946 42.059 -0.019 0.000 0.903 192 L HN 0.185 nan 8.230 nan 0.000 0.435 193 T N -0.214 114.358 114.554 0.030 0.000 2.737 193 T HA -0.249 4.102 4.350 0.000 0.000 0.269 193 T C 1.646 176.422 174.700 0.127 0.000 1.040 193 T CA 1.937 64.084 62.100 0.080 0.000 1.142 193 T CB -0.622 68.312 68.868 0.110 0.000 0.861 193 T HN 0.344 nan 8.240 nan 0.000 0.456 194 F N 1.811 121.738 119.950 -0.039 0.000 2.051 194 F HA -0.004 4.523 4.527 0.000 0.000 0.296 194 F C 2.053 177.850 175.800 -0.005 0.000 1.122 194 F CA 0.648 58.645 58.000 -0.006 0.000 1.201 194 F CB -0.911 38.030 39.000 -0.099 0.000 0.978 194 F HN 0.037 nan 8.300 nan 0.000 0.472 195 L N 0.134 121.287 121.223 -0.116 0.000 2.013 195 L HA -0.204 4.136 4.340 0.000 0.000 0.212 195 L C 2.292 179.116 176.870 -0.076 0.000 1.073 195 L CA 1.820 56.589 54.840 -0.120 0.000 0.753 195 L CB -1.174 40.869 42.059 -0.026 0.000 0.890 195 L HN 0.092 nan 8.230 nan 0.000 0.432 196 V N 0.252 120.147 119.914 -0.032 0.000 2.219 196 V HA -0.386 3.735 4.120 0.000 0.000 0.248 196 V C 2.366 178.451 176.094 -0.017 0.000 1.053 196 V CA 2.294 64.590 62.300 -0.007 0.000 1.009 196 V CB -0.920 30.913 31.823 0.016 0.000 0.636 196 V HN 0.515 nan 8.190 nan 0.000 0.445 197 D N -0.042 120.346 120.400 -0.019 0.000 2.123 197 D HA -0.159 4.482 4.640 0.000 0.000 0.196 197 D C 2.153 178.442 176.300 -0.019 0.000 0.992 197 D CA 1.228 55.225 54.000 -0.004 0.000 0.833 197 D CB -0.323 40.501 40.800 0.041 0.000 0.954 197 D HN 0.367 nan 8.370 nan 0.000 0.455 198 L N 0.569 121.707 121.223 -0.142 0.000 2.189 198 L HA -0.191 4.150 4.340 0.000 0.000 0.214 198 L C 2.426 179.352 176.870 0.092 0.000 1.097 198 L CA 0.796 55.601 54.840 -0.058 0.000 0.764 198 L CB -0.393 41.548 42.059 -0.197 0.000 0.900 198 L HN 0.079 nan 8.230 nan 0.000 0.436 199 I N -0.719 119.866 120.570 0.025 0.000 2.296 199 I HA -0.199 3.971 4.170 0.000 0.000 0.242 199 I C 2.476 178.593 176.117 -0.000 0.000 1.087 199 I CA 0.809 62.121 61.300 0.020 0.000 1.393 199 I CB -0.336 37.667 38.000 0.004 0.000 1.093 199 I HN 0.088 nan 8.210 nan 0.000 0.421 200 K N 1.132 121.533 120.400 0.002 0.000 2.089 200 K HA -0.210 4.110 4.320 0.000 0.000 0.210 200 K C 0.780 177.362 176.600 -0.031 0.000 1.048 200 K CA 1.794 58.078 56.287 -0.005 0.000 0.926 200 K CB -0.406 32.101 32.500 0.012 0.000 0.714 200 K HN 0.279 nan 8.250 nan 0.000 0.448 201 N N 1.324 120.003 118.700 -0.034 0.000 2.410 201 N HA 0.031 4.771 4.740 0.000 0.000 0.231 201 N C -1.037 174.222 175.510 -0.418 0.000 1.172 201 N CA 0.190 53.148 53.050 -0.154 0.000 0.849 201 N CB 0.149 38.625 38.487 -0.018 0.000 1.116 201 N HN 0.057 nan 8.380 nan 0.000 0.485 202 K N 0.164 120.436 120.400 -0.213 0.000 3.602 202 K HA -0.264 4.057 4.320 0.000 0.000 0.274 202 K C -0.139 176.321 176.600 -0.233 0.000 0.864 202 K CA 0.427 56.606 56.287 -0.179 0.000 0.682 202 K CB -0.857 31.557 32.500 -0.143 0.000 1.576 202 K HN 0.564 nan 8.250 nan 0.000 0.447 203 H N -0.969 118.104 119.070 0.005 0.000 2.557 203 H HA 0.187 4.744 4.556 0.000 0.000 0.281 203 H C 0.939 176.282 175.328 0.024 0.000 0.990 203 H CA 1.215 57.272 56.048 0.016 0.000 1.278 203 H CB 0.445 30.214 29.762 0.011 0.000 1.451 203 H HN 0.541 nan 8.280 nan 0.000 0.516 204 M N 0.309 119.983 119.600 0.124 0.000 2.426 204 M HA 0.283 4.763 4.480 0.000 0.000 0.289 204 M C -1.796 174.518 176.300 0.024 0.000 1.168 204 M CA -0.855 54.488 55.300 0.072 0.000 0.933 204 M CB 2.643 35.302 32.600 0.099 0.000 1.750 204 M HN 0.036 nan 8.290 nan 0.000 0.494 205 N N 1.741 120.438 118.700 -0.005 0.000 2.487 205 N HA 0.624 5.364 4.740 0.000 0.000 0.292 205 N C 0.691 176.176 175.510 -0.042 0.000 1.108 205 N CA -0.466 52.572 53.050 -0.021 0.000 0.956 205 N CB 2.029 40.504 38.487 -0.020 0.000 1.176 205 N HN 0.843 nan 8.380 nan 0.000 0.484 206 A N 1.068 123.867 122.820 -0.035 0.000 2.139 206 A HA -0.222 4.099 4.320 0.000 0.000 0.221 206 A C 1.015 178.565 177.584 -0.057 0.000 1.159 206 A CA 1.571 53.582 52.037 -0.044 0.000 0.662 206 A CB -0.590 18.396 19.000 -0.025 0.000 0.796 206 A HN 0.906 nan 8.150 nan 0.000 0.463 207 D N -1.598 118.770 120.400 -0.053 0.000 2.368 207 D HA 0.081 4.721 4.640 0.000 0.000 0.218 207 D C 0.292 176.549 176.300 -0.072 0.000 1.112 207 D CA 0.164 54.132 54.000 -0.054 0.000 0.834 207 D CB -1.064 39.715 40.800 -0.034 0.000 0.953 207 D HN 0.117 nan 8.370 nan 0.000 0.505 208 T N 1.911 116.404 114.554 -0.102 0.000 2.855 208 T HA 0.267 4.618 4.350 0.000 0.000 0.322 208 T C 0.067 174.677 174.700 -0.150 0.000 1.088 208 T CA 0.253 62.277 62.100 -0.127 0.000 1.104 208 T CB 0.703 69.460 68.868 -0.184 0.000 0.996 208 T HN 0.458 nan 8.240 nan 0.000 0.549 209 D N -0.265 120.055 120.400 -0.133 0.000 2.665 209 D HA 0.049 4.690 4.640 0.000 0.000 0.287 209 D C 0.566 176.811 176.300 -0.091 0.000 1.266 209 D CA -0.759 53.172 54.000 -0.116 0.000 0.830 209 D CB 0.440 41.212 40.800 -0.047 0.000 1.356 209 D HN 0.381 nan 8.370 nan 0.000 0.437 210 Y N 1.122 121.315 120.300 -0.177 0.000 2.040 210 Y HA -0.288 4.263 4.550 0.000 0.000 0.275 210 Y C 2.764 178.643 175.900 -0.035 0.000 1.171 210 Y CA 3.428 61.455 58.100 -0.122 0.000 1.123 210 Y CB -0.503 37.921 38.460 -0.061 0.000 0.963 210 Y HN 0.485 nan 8.280 nan 0.000 0.493 211 S N -0.201 115.631 115.700 0.221 0.000 2.359 211 S HA -0.245 4.226 4.470 0.000 0.000 0.222 211 S C 1.958 176.579 174.600 0.035 0.000 1.038 211 S CA 1.975 60.262 58.200 0.145 0.000 1.051 211 S CB -0.795 62.474 63.200 0.114 0.000 0.944 211 S HN 0.387 nan 8.310 nan 0.000 0.433 212 I N 2.516 123.090 120.570 0.007 0.000 2.069 212 I HA -0.170 4.000 4.170 0.000 0.000 0.237 212 I C 2.894 178.997 176.117 -0.024 0.000 1.053 212 I CA 1.723 63.016 61.300 -0.011 0.000 1.311 212 I CB -1.322 36.662 38.000 -0.026 0.000 1.030 212 I HN 0.429 nan 8.210 nan 0.000 0.398 213 A N -0.615 122.167 122.820 -0.064 0.000 1.940 213 A HA -0.305 4.016 4.320 0.000 0.000 0.219 213 A C 2.375 179.931 177.584 -0.046 0.000 1.176 213 A CA 2.129 54.132 52.037 -0.057 0.000 0.631 213 A CB -0.861 18.072 19.000 -0.111 0.000 0.814 213 A HN 0.590 nan 8.150 nan 0.000 0.446 214 E N -0.198 119.922 120.200 -0.134 0.000 2.051 214 E HA -0.121 4.229 4.350 0.000 0.000 0.192 214 E C 2.149 178.768 176.600 0.031 0.000 0.991 214 E CA 1.106 57.442 56.400 -0.107 0.000 0.799 214 E CB -0.274 29.309 29.700 -0.194 0.000 0.748 214 E HN 0.540 nan 8.360 nan 0.000 0.449 215 A N 1.448 124.284 122.820 0.026 0.000 1.841 215 A HA -0.059 4.261 4.320 0.000 0.000 0.214 215 A C 2.511 180.122 177.584 0.046 0.000 1.195 215 A CA 1.866 53.925 52.037 0.037 0.000 0.611 215 A CB -1.100 17.917 19.000 0.028 0.000 0.835 215 A HN 0.429 nan 8.150 nan 0.000 0.443 216 A N -1.386 121.463 122.820 0.049 0.000 1.985 216 A HA -0.230 4.090 4.320 0.000 0.000 0.223 216 A C 2.055 179.695 177.584 0.094 0.000 1.189 216 A CA 2.149 54.221 52.037 0.059 0.000 0.658 216 A CB -0.737 18.300 19.000 0.062 0.000 0.820 216 A HN 0.780 nan 8.150 nan 0.000 0.464 217 F N 0.364 120.298 119.950 -0.028 0.000 2.179 217 F HA 0.027 4.554 4.527 0.000 0.000 0.292 217 F C 1.961 177.739 175.800 -0.037 0.000 1.089 217 F CA 1.562 59.547 58.000 -0.026 0.000 1.295 217 F CB -0.374 38.606 39.000 -0.033 0.000 1.041 217 F HN 0.278 nan 8.300 nan 0.000 0.487 218 N N 0.007 118.729 118.700 0.036 0.000 2.381 218 N HA -0.120 4.620 4.740 0.000 0.000 0.182 218 N C 0.785 176.233 175.510 -0.104 0.000 1.025 218 N CA 0.623 53.636 53.050 -0.062 0.000 0.888 218 N CB -0.082 38.418 38.487 0.023 0.000 0.965 218 N HN 0.282 nan 8.380 nan 0.000 0.438 219 K N 0.108 120.463 120.400 -0.075 0.000 2.446 219 K HA 0.136 4.456 4.320 0.000 0.000 0.203 219 K C 0.851 177.397 176.600 -0.090 0.000 1.027 219 K CA 0.014 56.263 56.287 -0.064 0.000 1.166 219 K CB 0.738 33.222 32.500 -0.027 0.000 0.869 219 K HN 0.155 nan 8.250 nan 0.000 0.504 220 G N 2.071 110.772 108.800 -0.165 0.000 2.228 220 G HA2 -0.407 3.553 3.960 0.000 0.000 0.270 220 G HA3 -0.407 3.553 3.960 0.000 0.000 0.270 220 G C 0.815 175.655 174.900 -0.101 0.000 0.976 220 G CA 1.035 46.031 45.100 -0.172 0.000 0.636 220 G HN 0.575 nan 8.290 nan 0.000 0.542 221 E N -0.060 120.107 120.200 -0.055 0.000 2.265 221 E HA 0.003 4.354 4.350 0.000 0.000 0.196 221 E C 0.989 177.598 176.600 0.015 0.000 0.996 221 E CA 1.462 57.854 56.400 -0.013 0.000 0.832 221 E CB 0.016 29.718 29.700 0.003 0.000 0.756 221 E HN 0.431 nan 8.360 nan 0.000 0.491 222 T N -1.825 112.748 114.554 0.031 0.000 2.900 222 T HA 0.536 4.887 4.350 0.000 0.000 0.295 222 T C 0.239 175.017 174.700 0.131 0.000 1.044 222 T CA -0.088 62.075 62.100 0.106 0.000 0.995 222 T CB 1.680 70.656 68.868 0.180 0.000 1.072 222 T HN 0.062 nan 8.240 nan 0.000 0.473 223 A N 4.144 127.056 122.820 0.154 0.000 2.066 223 A HA 0.377 4.697 4.320 0.000 0.000 0.218 223 A C 0.830 178.659 177.584 0.408 0.000 1.157 223 A CA 0.898 53.046 52.037 0.184 0.000 0.670 223 A CB -0.542 18.534 19.000 0.125 0.000 0.804 223 A HN 0.848 nan 8.150 nan 0.000 0.453 224 M N -3.920 115.950 119.600 0.449 0.000 2.605 224 M HA 0.529 5.009 4.480 0.000 0.000 0.281 224 M C -0.802 175.530 176.300 0.054 0.000 1.166 224 M CA -0.507 55.004 55.300 0.352 0.000 0.875 224 M CB 1.432 34.142 32.600 0.183 0.000 1.732 224 M HN -0.100 nan 8.290 nan 0.000 0.504 225 T N 0.684 115.042 114.554 -0.328 0.000 2.831 225 T HA 0.850 5.200 4.350 0.000 0.000 0.287 225 T C -1.707 172.903 174.700 -0.151 0.000 1.070 225 T CA -0.716 61.248 62.100 -0.226 0.000 1.010 225 T CB 1.723 70.332 68.868 -0.431 0.000 1.264 225 T HN 0.659 nan 8.240 nan 0.000 0.532 226 I N 3.403 123.989 120.570 0.027 0.000 2.410 226 I HA 0.512 4.682 4.170 0.000 0.000 0.286 226 I C -0.036 176.235 176.117 0.256 0.000 1.009 226 I CA -0.680 60.667 61.300 0.079 0.000 1.111 226 I CB 1.371 39.389 38.000 0.030 0.000 1.262 226 I HN 0.515 nan 8.210 nan 0.000 0.443 227 N N 3.146 121.918 118.700 0.121 0.000 3.308 227 N HA 0.546 5.286 4.740 0.000 0.000 0.276 227 N C -1.200 174.191 175.510 -0.198 0.000 1.533 227 N CA -0.378 52.750 53.050 0.130 0.000 0.878 227 N CB 2.564 41.098 38.487 0.077 0.000 1.566 227 N HN 0.640 nan 8.380 nan 0.000 0.546 228 G N 0.026 108.366 108.800 -0.766 0.000 2.685 228 G HA2 0.519 4.480 3.960 0.000 0.000 0.298 228 G HA3 0.519 4.480 3.960 0.000 0.000 0.298 228 G C -2.035 171.723 174.900 -1.902 0.000 1.277 228 G CA -1.189 43.096 45.100 -1.358 0.000 0.986 228 G HN 0.281 nan 8.290 nan 0.000 0.487 229 P HA -0.238 nan 4.420 nan 0.000 0.226 229 P C 1.477 178.014 177.300 -1.272 0.000 1.154 229 P CA 2.635 64.411 63.100 -2.207 0.000 0.918 229 P CB -0.071 30.908 31.700 -1.202 0.000 0.790 230 W N -0.743 120.281 121.300 -0.459 0.000 2.387 230 W HA 0.025 4.685 4.660 0.000 0.000 0.272 230 W C 1.903 178.361 176.519 -0.101 0.000 1.224 230 W CA 1.024 58.241 57.345 -0.213 0.000 1.210 230 W CB -1.861 27.523 29.460 -0.127 0.000 1.125 230 W HN -0.108 nan 8.180 nan 0.000 0.572 231 A N -0.341 122.217 122.820 -0.437 0.000 2.178 231 A HA 0.079 4.399 4.320 0.000 0.000 0.211 231 A C 1.500 179.109 177.584 0.041 0.000 1.157 231 A CA 0.613 52.622 52.037 -0.048 0.000 0.780 231 A CB -1.111 17.835 19.000 -0.089 0.000 0.828 231 A HN 0.382 nan 8.150 nan 0.000 0.476 232 W N 0.631 121.858 121.300 -0.122 0.000 2.374 232 W HA -0.044 4.617 4.660 0.000 0.000 0.288 232 W C 2.377 178.863 176.519 -0.056 0.000 1.218 232 W CA 0.553 57.836 57.345 -0.104 0.000 1.245 232 W CB -1.473 27.984 29.460 -0.006 0.000 1.126 232 W HN 0.316 nan 8.180 nan 0.000 0.545 233 S N 0.697 116.511 115.700 0.190 0.000 2.353 233 S HA -0.210 4.260 4.470 0.000 0.000 0.222 233 S C 1.733 176.383 174.600 0.083 0.000 1.035 233 S CA 1.703 59.978 58.200 0.125 0.000 1.025 233 S CB -0.478 62.772 63.200 0.082 0.000 0.902 233 S HN 0.317 nan 8.310 nan 0.000 0.440 234 N N 1.478 120.223 118.700 0.076 0.000 2.084 234 N HA -0.036 4.704 4.740 0.000 0.000 0.190 234 N C 1.795 177.313 175.510 0.013 0.000 1.030 234 N CA 1.288 54.371 53.050 0.054 0.000 0.849 234 N CB -0.520 38.016 38.487 0.081 0.000 1.012 234 N HN 0.406 nan 8.380 nan 0.000 0.423 235 I N 1.189 121.736 120.570 -0.039 0.000 2.454 235 I HA -0.221 3.949 4.170 0.000 0.000 0.254 235 I C 1.588 177.624 176.117 -0.135 0.000 1.156 235 I CA 1.085 62.280 61.300 -0.175 0.000 1.433 235 I CB -0.325 37.361 38.000 -0.523 0.000 1.082 235 I HN -0.033 nan 8.210 nan 0.000 0.432 236 D N 0.774 121.161 120.400 -0.021 0.000 2.084 236 D HA -0.163 4.477 4.640 0.000 0.000 0.194 236 D C 2.329 178.669 176.300 0.066 0.000 0.990 236 D CA 2.191 56.248 54.000 0.093 0.000 0.826 236 D CB -0.100 40.778 40.800 0.129 0.000 0.971 236 D HN 0.363 nan 8.370 nan 0.000 0.453 237 T N -2.541 112.039 114.554 0.044 0.000 3.023 237 T HA -0.064 4.286 4.350 0.000 0.000 0.266 237 T C 1.826 176.538 174.700 0.019 0.000 1.093 237 T CA 0.956 63.075 62.100 0.033 0.000 1.129 237 T CB -0.223 68.663 68.868 0.030 0.000 0.899 237 T HN -0.036 nan 8.240 nan 0.000 0.491 238 S N 0.669 116.374 115.700 0.008 0.000 2.603 238 S HA 0.058 4.528 4.470 0.000 0.000 0.229 238 S C 0.796 175.390 174.600 -0.010 0.000 0.972 238 S CA -0.022 58.172 58.200 -0.009 0.000 0.935 238 S CB -0.965 62.219 63.200 -0.027 0.000 0.769 238 S HN 0.413 nan 8.310 nan 0.000 0.536 239 K N 1.303 121.713 120.400 0.017 0.000 4.226 239 K HA -0.134 4.186 4.320 0.000 0.000 0.274 239 K C -1.015 175.598 176.600 0.023 0.000 0.782 239 K CA 0.398 56.706 56.287 0.035 0.000 0.692 239 K CB -1.915 30.596 32.500 0.020 0.000 1.843 239 K HN 0.253 nan 8.250 nan 0.000 0.420 240 V N 2.117 122.062 119.914 0.052 0.000 2.769 240 V HA 0.283 4.403 4.120 0.000 0.000 0.312 240 V C 0.588 176.752 176.094 0.117 0.000 1.058 240 V CA -1.010 61.301 62.300 0.020 0.000 0.952 240 V CB 1.903 33.675 31.823 -0.085 0.000 1.019 240 V HN 0.494 nan 8.190 nan 0.000 0.445 241 N N 2.750 121.455 118.700 0.009 0.000 2.719 241 N HA 0.212 4.952 4.740 0.000 0.000 0.243 241 N C -1.137 174.324 175.510 -0.081 0.000 1.104 241 N CA -0.077 52.940 53.050 -0.055 0.000 0.981 241 N CB 0.212 38.648 38.487 -0.086 0.000 1.290 241 N HN 0.662 nan 8.380 nan 0.000 0.513 242 Y N -0.248 119.931 120.300 -0.201 0.000 2.567 242 Y HA 0.864 5.414 4.550 0.000 0.000 0.333 242 Y C 0.169 175.833 175.900 -0.393 0.000 1.106 242 Y CA -1.515 56.427 58.100 -0.264 0.000 1.157 242 Y CB 0.784 39.220 38.460 -0.039 0.000 1.277 242 Y HN 0.149 nan 8.280 nan 0.000 0.490 243 G N 0.366 108.767 108.800 -0.665 0.000 2.620 243 G HA2 0.554 4.514 3.960 0.000 0.000 0.301 243 G HA3 0.554 4.514 3.960 0.000 0.000 0.301 243 G C -1.698 173.087 174.900 -0.192 0.000 1.347 243 G CA -0.862 43.875 45.100 -0.605 0.000 0.971 243 G HN 1.176 nan 8.290 nan 0.000 0.488 244 V N -0.594 119.249 119.914 -0.120 0.000 2.398 244 V HA 0.922 5.043 4.120 0.000 0.000 0.286 244 V C 0.032 176.170 176.094 0.074 0.000 1.026 244 V CA -0.334 61.965 62.300 -0.001 0.000 0.868 244 V CB 0.860 32.561 31.823 -0.203 0.000 0.982 244 V HN 0.946 nan 8.190 nan 0.000 0.443 245 T N 2.320 116.947 114.554 0.121 0.000 2.645 245 T HA 0.505 4.856 4.350 0.000 0.000 0.300 245 T C -0.610 174.101 174.700 0.018 0.000 1.210 245 T CA -0.237 61.898 62.100 0.059 0.000 1.034 245 T CB 1.759 70.656 68.868 0.049 0.000 1.537 245 T HN 0.721 nan 8.240 nan 0.000 0.492 246 V N 2.616 122.521 119.914 -0.014 0.000 2.788 246 V HA 0.132 4.253 4.120 0.000 0.000 0.307 246 V C 0.164 176.236 176.094 -0.037 0.000 1.069 246 V CA -0.055 62.233 62.300 -0.019 0.000 1.173 246 V CB 0.185 31.990 31.823 -0.029 0.000 0.925 246 V HN 0.569 nan 8.190 nan 0.000 0.492 247 L N 8.013 129.235 121.223 -0.002 0.000 2.367 247 L HA 0.336 4.677 4.340 0.000 0.000 0.275 247 L C -1.960 174.928 176.870 0.031 0.000 1.129 247 L CA -1.488 53.360 54.840 0.014 0.000 0.839 247 L CB 0.104 42.216 42.059 0.089 0.000 1.133 247 L HN 0.466 nan 8.230 nan 0.000 0.453 248 P HA 0.006 nan 4.420 nan 0.000 0.266 248 P C -0.462 176.995 177.300 0.261 0.000 1.186 248 P CA 0.038 63.080 63.100 -0.098 0.000 0.767 248 P CB 0.202 31.524 31.700 -0.630 0.000 0.820 249 T N 0.055 114.735 114.554 0.210 0.000 2.922 249 T HA 0.569 4.920 4.350 0.000 0.000 0.285 249 T C -0.747 174.161 174.700 0.347 0.000 1.005 249 T CA -0.520 61.719 62.100 0.233 0.000 1.061 249 T CB 0.401 69.316 68.868 0.077 0.000 1.007 249 T HN 0.157 nan 8.240 nan 0.000 0.502 250 F N 1.788 121.760 119.950 0.037 0.000 2.495 250 F HA 0.523 5.050 4.527 0.000 0.000 0.327 250 F C 1.022 176.739 175.800 -0.138 0.000 1.103 250 F CA -1.267 56.663 58.000 -0.116 0.000 0.949 250 F CB 1.503 40.303 39.000 -0.333 0.000 1.142 250 F HN 0.918 nan 8.300 nan 0.000 0.457 251 K N 3.673 123.481 120.400 -0.987 0.000 3.013 251 K HA -0.270 4.051 4.320 0.000 0.000 0.275 251 K C 0.926 177.328 176.600 -0.329 0.000 1.086 251 K CA 1.165 57.011 56.287 -0.735 0.000 0.814 251 K CB -1.397 30.617 32.500 -0.810 0.000 1.212 251 K HN 1.381 nan 8.250 nan 0.000 0.468 252 G N -1.184 107.488 108.800 -0.213 0.000 2.279 252 G HA2 -0.260 3.701 3.960 0.000 0.000 0.223 252 G HA3 -0.260 3.701 3.960 0.000 0.000 0.223 252 G C -0.160 174.701 174.900 -0.064 0.000 1.015 252 G CA 0.232 45.263 45.100 -0.115 0.000 0.621 252 G HN 0.236 nan 8.290 nan 0.000 0.506 253 Q N 1.422 121.187 119.800 -0.058 0.000 2.306 253 Q HA 0.483 4.823 4.340 0.000 0.000 0.241 253 Q C -2.341 173.668 176.000 0.016 0.000 0.948 253 Q CA -1.557 54.232 55.803 -0.023 0.000 0.886 253 Q CB 1.147 29.869 28.738 -0.025 0.000 1.227 253 Q HN 0.286 nan 8.270 nan 0.000 0.457 254 P HA 0.109 nan 4.420 nan 0.000 0.274 254 P C -0.672 176.642 177.300 0.023 0.000 1.246 254 P CA -0.237 62.881 63.100 0.030 0.000 0.795 254 P CB 0.619 32.325 31.700 0.010 0.000 1.006 255 S N 0.937 116.668 115.700 0.052 0.000 2.505 255 S HA 0.147 4.617 4.470 0.000 0.000 0.276 255 S C 0.134 174.715 174.600 -0.032 0.000 1.274 255 S CA -0.350 57.855 58.200 0.008 0.000 1.053 255 S CB -0.258 63.004 63.200 0.103 0.000 0.919 255 S HN 0.225 nan 8.310 nan 0.000 0.490 256 K N 4.534 124.869 120.400 -0.108 0.000 2.229 256 K HA 0.210 4.530 4.320 0.000 0.000 0.247 256 K C -2.478 174.082 176.600 -0.066 0.000 1.117 256 K CA -1.680 54.550 56.287 -0.094 0.000 1.036 256 K CB 0.298 32.709 32.500 -0.148 0.000 1.654 256 K HN 0.401 nan 8.250 nan 0.000 0.405 257 P HA -0.004 nan 4.420 nan 0.000 0.276 257 P C -0.455 177.014 177.300 0.282 0.000 1.243 257 P CA -0.303 62.867 63.100 0.116 0.000 0.768 257 P CB 0.428 32.155 31.700 0.045 0.000 0.856 258 F N 3.151 123.387 119.950 0.476 0.000 2.607 258 F HA -0.008 4.520 4.527 0.000 0.000 0.374 258 F C 0.866 176.932 175.800 0.444 0.000 1.104 258 F CA 0.292 58.581 58.000 0.482 0.000 1.296 258 F CB 0.271 39.616 39.000 0.574 0.000 1.085 258 F HN 0.080 nan 8.300 nan 0.000 0.584 259 V N 3.754 124.047 119.914 0.631 0.000 2.427 259 V HA 0.670 4.791 4.120 0.000 0.000 0.286 259 V C 0.428 176.777 176.094 0.424 0.000 1.034 259 V CA -0.659 61.909 62.300 0.446 0.000 0.893 259 V CB 1.281 33.295 31.823 0.318 0.000 0.982 259 V HN 0.878 nan 8.190 nan 0.000 0.452 260 G N 2.943 111.945 108.800 0.336 0.000 2.452 260 G HA2 0.587 4.548 3.960 0.000 0.000 0.324 260 G HA3 0.587 4.548 3.960 0.000 0.000 0.324 260 G C -1.131 173.850 174.900 0.135 0.000 1.214 260 G CA -0.500 44.768 45.100 0.281 0.000 0.947 260 G HN 0.528 nan 8.290 nan 0.000 0.478 261 V N 3.437 123.391 119.914 0.067 0.000 2.304 261 V HA 0.171 4.291 4.120 0.000 0.000 0.269 261 V C 0.307 176.348 176.094 -0.088 0.000 1.036 261 V CA -0.723 61.504 62.300 -0.122 0.000 0.840 261 V CB 0.893 32.493 31.823 -0.372 0.000 1.036 261 V HN 0.703 nan 8.190 nan 0.000 0.466 262 L N 6.279 127.466 121.223 -0.060 0.000 2.654 262 L HA 0.224 4.564 4.340 0.000 0.000 0.271 262 L C 0.396 177.227 176.870 -0.066 0.000 1.169 262 L CA 1.308 56.125 54.840 -0.039 0.000 0.947 262 L CB 0.044 42.120 42.059 0.029 0.000 1.232 262 L HN 0.695 nan 8.230 nan 0.000 0.486 263 S N 3.570 119.170 115.700 -0.165 0.000 2.638 263 S HA 0.895 5.365 4.470 0.000 0.000 0.302 263 S C -0.554 173.868 174.600 -0.297 0.000 1.096 263 S CA -0.377 57.647 58.200 -0.294 0.000 0.953 263 S CB 1.837 64.682 63.200 -0.591 0.000 1.107 263 S HN 0.892 nan 8.310 nan 0.000 0.503 264 A N 1.179 123.804 122.820 -0.326 0.000 2.293 264 A HA 0.730 5.050 4.320 0.000 0.000 0.312 264 A C 0.247 177.827 177.584 -0.007 0.000 1.309 264 A CA -0.612 51.104 52.037 -0.535 0.000 0.839 264 A CB 0.104 18.578 19.000 -0.877 0.000 1.155 264 A HN 0.897 nan 8.150 nan 0.000 0.501 265 G N 1.524 110.478 108.800 0.256 0.000 2.367 265 G HA2 0.556 4.516 3.960 0.000 0.000 0.314 265 G HA3 0.556 4.516 3.960 0.000 0.000 0.314 265 G C -0.388 174.569 174.900 0.097 0.000 1.130 265 G CA -0.575 44.724 45.100 0.331 0.000 0.864 265 G HN 0.685 nan 8.290 nan 0.000 0.486 266 I N 2.066 122.712 120.570 0.126 0.000 2.331 266 I HA 0.086 4.256 4.170 0.000 0.000 0.292 266 I C 0.339 176.503 176.117 0.079 0.000 0.998 266 I CA -0.928 60.426 61.300 0.090 0.000 1.267 266 I CB 1.276 39.347 38.000 0.119 0.000 1.386 266 I HN 0.376 nan 8.210 nan 0.000 0.476 267 N N 4.619 123.360 118.700 0.069 0.000 2.357 267 N HA -0.028 4.712 4.740 0.000 0.000 0.257 267 N C 0.844 176.381 175.510 0.044 0.000 1.250 267 N CA 0.396 53.502 53.050 0.093 0.000 0.862 267 N CB 1.415 39.924 38.487 0.036 0.000 1.066 267 N HN 0.800 nan 8.380 nan 0.000 0.468 268 A N 4.333 127.175 122.820 0.036 0.000 1.972 268 A HA -0.078 4.242 4.320 0.000 0.000 0.219 268 A C 2.116 179.693 177.584 -0.013 0.000 1.169 268 A CA 1.840 53.886 52.037 0.015 0.000 0.635 268 A CB -0.695 18.310 19.000 0.008 0.000 0.810 268 A HN 0.803 nan 8.150 nan 0.000 0.446 269 A N -0.368 122.425 122.820 -0.045 0.000 1.873 269 A HA 0.086 4.407 4.320 0.000 0.000 0.215 269 A C 1.712 179.272 177.584 -0.040 0.000 1.186 269 A CA 1.154 53.156 52.037 -0.059 0.000 0.616 269 A CB -1.161 17.778 19.000 -0.102 0.000 0.823 269 A HN 0.832 nan 8.150 nan 0.000 0.442 270 S N 0.491 116.169 115.700 -0.037 0.000 2.691 270 S HA 0.002 4.473 4.470 0.000 0.000 0.320 270 S C -1.281 173.315 174.600 -0.007 0.000 1.241 270 S CA 0.323 58.510 58.200 -0.022 0.000 1.028 270 S CB 0.509 63.705 63.200 -0.007 0.000 0.726 270 S HN 0.392 nan 8.310 nan 0.000 0.488 271 P HA 0.256 nan 4.420 nan 0.000 0.282 271 P C -0.278 177.030 177.300 0.014 0.000 1.373 271 P CA -0.167 62.934 63.100 0.002 0.000 1.001 271 P CB 0.213 31.910 31.700 -0.005 0.000 1.489 272 N N 0.429 119.141 118.700 0.020 0.000 2.204 272 N HA 0.103 4.844 4.740 0.000 0.000 0.219 272 N C 1.210 176.752 175.510 0.054 0.000 1.151 272 N CA -0.158 52.914 53.050 0.037 0.000 0.867 272 N CB 0.401 38.909 38.487 0.035 0.000 1.043 272 N HN 0.161 nan 8.380 nan 0.000 0.516 273 K N 1.254 121.683 120.400 0.049 0.000 2.071 273 K HA -0.215 4.105 4.320 0.000 0.000 0.217 273 K C 1.259 177.905 176.600 0.077 0.000 1.054 273 K CA 1.406 57.731 56.287 0.063 0.000 0.937 273 K CB 0.067 32.600 32.500 0.055 0.000 0.719 273 K HN 0.119 nan 8.250 nan 0.000 0.454 274 E N 0.791 121.034 120.200 0.072 0.000 2.160 274 E HA -0.155 4.195 4.350 0.000 0.000 0.195 274 E C 2.122 178.789 176.600 0.111 0.000 0.991 274 E CA 1.011 57.459 56.400 0.081 0.000 0.810 274 E CB -0.207 29.535 29.700 0.070 0.000 0.742 274 E HN 0.381 nan 8.360 nan 0.000 0.466 275 L N 0.097 121.397 121.223 0.128 0.000 2.072 275 L HA -0.069 4.271 4.340 0.000 0.000 0.205 275 L C 2.513 179.482 176.870 0.164 0.000 1.079 275 L CA 0.990 55.954 54.840 0.208 0.000 0.752 275 L CB -0.509 41.675 42.059 0.209 0.000 0.906 275 L HN 0.053 nan 8.230 nan 0.000 0.436 276 A N 0.319 123.199 122.820 0.100 0.000 1.902 276 A HA -0.216 4.104 4.320 0.000 0.000 0.217 276 A C 2.302 179.916 177.584 0.050 0.000 1.181 276 A CA 1.644 53.723 52.037 0.070 0.000 0.623 276 A CB -0.335 18.708 19.000 0.071 0.000 0.818 276 A HN 0.302 nan 8.150 nan 0.000 0.443 277 K N -0.598 119.841 120.400 0.066 0.000 2.057 277 K HA -0.181 4.139 4.320 0.000 0.000 0.207 277 K C 2.125 178.690 176.600 -0.059 0.000 1.049 277 K CA 1.553 57.864 56.287 0.040 0.000 0.931 277 K CB -0.128 32.439 32.500 0.112 0.000 0.714 277 K HN 0.706 nan 8.250 nan 0.000 0.440 278 E N 0.247 120.465 120.200 0.030 0.000 2.106 278 E HA -0.187 4.163 4.350 0.000 0.000 0.192 278 E C 1.817 178.422 176.600 0.008 0.000 0.984 278 E CA 0.726 57.170 56.400 0.074 0.000 0.806 278 E CB -0.043 29.799 29.700 0.236 0.000 0.750 278 E HN 0.229 nan 8.360 nan 0.000 0.458 279 F N 1.306 121.027 119.950 -0.380 0.000 2.051 279 F HA -0.153 4.374 4.527 0.000 0.000 0.296 279 F C 1.880 177.492 175.800 -0.315 0.000 1.122 279 F CA 1.517 59.084 58.000 -0.722 0.000 1.201 279 F CB -0.382 38.062 39.000 -0.926 0.000 0.978 279 F HN -0.022 nan 8.300 nan 0.000 0.472 280 L N -0.103 120.893 121.223 -0.377 0.000 2.046 280 L HA -0.183 4.157 4.340 0.000 0.000 0.208 280 L C 2.476 179.026 176.870 -0.533 0.000 1.077 280 L CA 1.714 56.233 54.840 -0.535 0.000 0.747 280 L CB -0.756 40.906 42.059 -0.663 0.000 0.896 280 L HN 0.236 nan 8.230 nan 0.000 0.432 281 E N -0.132 119.757 120.200 -0.518 0.000 2.051 281 E HA -0.122 4.228 4.350 0.000 0.000 0.189 281 E C 1.725 178.222 176.600 -0.171 0.000 0.979 281 E CA 0.858 56.993 56.400 -0.442 0.000 0.803 281 E CB 0.150 29.482 29.700 -0.612 0.000 0.761 281 E HN 0.442 nan 8.360 nan 0.000 0.451 282 N N -0.932 117.683 118.700 -0.141 0.000 2.405 282 N HA -0.022 4.718 4.740 0.000 0.000 0.175 282 N C 0.800 176.085 175.510 -0.375 0.000 1.051 282 N CA 0.808 53.764 53.050 -0.156 0.000 0.899 282 N CB 0.207 38.654 38.487 -0.067 0.000 1.000 282 N HN 0.195 nan 8.380 nan 0.000 0.451 283 Y N -0.512 119.613 120.300 -0.291 0.000 2.569 283 Y HA 0.241 4.792 4.550 0.000 0.000 0.278 283 Y C 1.799 177.445 175.900 -0.423 0.000 1.130 283 Y CA -0.265 57.632 58.100 -0.339 0.000 1.280 283 Y CB -0.512 37.692 38.460 -0.427 0.000 1.379 283 Y HN -0.133 nan 8.280 nan 0.000 0.508 284 L N 0.215 121.136 121.223 -0.503 0.000 2.056 284 L HA 0.007 4.347 4.340 0.000 0.000 0.207 284 L C 0.780 177.522 176.870 -0.213 0.000 1.078 284 L CA 1.823 56.422 54.840 -0.402 0.000 0.749 284 L CB -0.513 41.264 42.059 -0.471 0.000 0.901 284 L HN 0.151 nan 8.230 nan 0.000 0.433 285 L N 1.158 122.282 121.223 -0.165 0.000 2.796 285 L HA 0.225 4.566 4.340 0.000 0.000 0.235 285 L C -0.190 176.645 176.870 -0.059 0.000 1.344 285 L CA -0.208 54.593 54.840 -0.065 0.000 1.245 285 L CB -0.922 41.182 42.059 0.075 0.000 1.556 285 L HN 0.353 nan 8.230 nan 0.000 0.423 286 T N -6.262 108.214 114.554 -0.129 0.000 2.887 286 T HA 0.301 4.651 4.350 0.000 0.000 0.292 286 T C 0.578 175.161 174.700 -0.196 0.000 1.087 286 T CA -0.886 61.137 62.100 -0.129 0.000 1.009 286 T CB 2.051 70.832 68.868 -0.144 0.000 1.203 286 T HN -0.037 nan 8.240 nan 0.000 0.518 287 D N 0.731 121.029 120.400 -0.170 0.000 2.097 287 D HA -0.096 4.544 4.640 0.000 0.000 0.195 287 D C 1.736 177.830 176.300 -0.343 0.000 0.989 287 D CA 1.639 55.480 54.000 -0.265 0.000 0.827 287 D CB -0.006 40.769 40.800 -0.043 0.000 0.966 287 D HN 0.705 nan 8.370 nan 0.000 0.456 288 E N 0.912 121.007 120.200 -0.175 0.000 2.013 288 E HA -0.139 4.211 4.350 0.000 0.000 0.202 288 E C 2.281 178.781 176.600 -0.166 0.000 1.018 288 E CA 1.329 57.653 56.400 -0.127 0.000 0.834 288 E CB -1.075 28.590 29.700 -0.059 0.000 0.770 288 E HN 0.282 nan 8.360 nan 0.000 0.459 289 G N 1.207 109.920 108.800 -0.146 0.000 2.624 289 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 289 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 289 G C 1.579 176.372 174.900 -0.177 0.000 1.169 289 G CA 1.443 46.463 45.100 -0.134 0.000 0.771 289 G HN 0.151 nan 8.290 nan 0.000 0.598 290 L N 0.837 121.881 121.223 -0.297 0.000 2.056 290 L HA -0.045 4.295 4.340 0.000 0.000 0.207 290 L C 3.082 179.754 176.870 -0.329 0.000 1.078 290 L CA 1.701 56.345 54.840 -0.328 0.000 0.749 290 L CB -0.523 41.258 42.059 -0.464 0.000 0.901 290 L HN 0.604 nan 8.230 nan 0.000 0.433 291 E N 0.761 120.659 120.200 -0.504 0.000 2.106 291 E HA -0.191 4.159 4.350 0.000 0.000 0.192 291 E C 2.177 178.764 176.600 -0.021 0.000 0.984 291 E CA 1.023 57.344 56.400 -0.132 0.000 0.806 291 E CB -0.245 29.445 29.700 -0.016 0.000 0.750 291 E HN 0.345 nan 8.360 nan 0.000 0.458 292 A N 1.580 124.364 122.820 -0.059 0.000 1.903 292 A HA -0.192 4.128 4.320 0.000 0.000 0.219 292 A C 2.510 180.092 177.584 -0.003 0.000 1.191 292 A CA 2.055 54.085 52.037 -0.013 0.000 0.638 292 A CB -0.939 18.055 19.000 -0.009 0.000 0.823 292 A HN 0.231 nan 8.150 nan 0.000 0.451 293 V N 0.427 120.329 119.914 -0.019 0.000 2.488 293 V HA -0.163 3.957 4.120 0.000 0.000 0.246 293 V C 2.385 178.486 176.094 0.012 0.000 1.046 293 V CA 1.796 64.087 62.300 -0.015 0.000 1.053 293 V CB -0.935 30.871 31.823 -0.029 0.000 0.679 293 V HN 0.615 nan 8.190 nan 0.000 0.458 294 N N 0.498 119.230 118.700 0.054 0.000 2.205 294 N HA -0.187 4.554 4.740 0.000 0.000 0.186 294 N C 1.775 177.344 175.510 0.097 0.000 1.015 294 N CA 1.366 54.485 53.050 0.114 0.000 0.862 294 N CB -0.078 38.550 38.487 0.236 0.000 0.986 294 N HN 0.343 nan 8.380 nan 0.000 0.429 295 K N 1.175 121.621 120.400 0.078 0.000 1.991 295 K HA -0.108 4.212 4.320 0.000 0.000 0.212 295 K C 1.661 178.283 176.600 0.037 0.000 1.049 295 K CA 1.254 57.580 56.287 0.065 0.000 0.932 295 K CB -0.706 31.824 32.500 0.050 0.000 0.717 295 K HN 0.165 nan 8.250 nan 0.000 0.441 296 D N 0.174 120.575 120.400 0.002 0.000 2.103 296 D HA -0.140 4.500 4.640 0.000 0.000 0.190 296 D C -0.201 176.076 176.300 -0.039 0.000 0.997 296 D CA 1.436 55.409 54.000 -0.045 0.000 0.833 296 D CB 0.329 41.069 40.800 -0.099 0.000 0.961 296 D HN -0.055 nan 8.370 nan 0.000 0.447 297 K N -0.359 120.029 120.400 -0.022 0.000 2.523 297 K HA 0.417 4.737 4.320 0.000 0.000 0.257 297 K C -2.675 173.947 176.600 0.037 0.000 0.932 297 K CA -2.041 54.252 56.287 0.009 0.000 0.812 297 K CB 1.909 34.403 32.500 -0.011 0.000 1.326 297 K HN -0.112 nan 8.250 nan 0.000 0.433 298 P HA 0.196 nan 4.420 nan 0.000 0.267 298 P C 0.554 177.839 177.300 -0.024 0.000 1.209 298 P CA -0.028 63.081 63.100 0.014 0.000 0.763 298 P CB 0.531 32.191 31.700 -0.066 0.000 0.816 299 L N 2.194 123.442 121.223 0.043 0.000 2.375 299 L HA 0.185 4.526 4.340 0.000 0.000 0.215 299 L C 1.503 178.391 176.870 0.030 0.000 1.108 299 L CA 0.966 55.842 54.840 0.060 0.000 0.830 299 L CB -0.744 41.376 42.059 0.102 0.000 0.959 299 L HN 0.707 nan 8.230 nan 0.000 0.457 300 G N 0.142 108.945 108.800 0.004 0.000 2.481 300 G HA2 -0.227 3.733 3.960 0.000 0.000 0.230 300 G HA3 -0.227 3.733 3.960 0.000 0.000 0.230 300 G C -0.094 174.862 174.900 0.093 0.000 1.210 300 G CA -0.311 44.789 45.100 0.001 0.000 0.936 300 G HN 0.359 nan 8.290 nan 0.000 0.583 301 A N 0.848 123.730 122.820 0.103 0.000 2.666 301 A HA 0.647 4.967 4.320 0.000 0.000 0.301 301 A C 1.209 178.883 177.584 0.149 0.000 1.470 301 A CA 0.728 52.840 52.037 0.126 0.000 1.159 301 A CB -0.989 18.084 19.000 0.122 0.000 1.116 301 A HN 2.317 nan 8.150 nan 0.000 0.548 302 V N 0.079 120.092 119.914 0.164 0.000 3.209 302 V HA 0.298 4.418 4.120 0.000 0.000 0.305 302 V C 1.280 177.475 176.094 0.167 0.000 1.127 302 V CA 0.597 62.994 62.300 0.161 0.000 1.235 302 V CB 0.194 32.159 31.823 0.237 0.000 0.987 302 V HN 0.978 nan 8.190 nan 0.000 0.499 303 A N 2.928 125.771 122.820 0.038 0.000 2.030 303 A HA 0.274 4.595 4.320 0.000 0.000 0.215 303 A C 1.200 178.644 177.584 -0.233 0.000 1.164 303 A CA 0.442 52.444 52.037 -0.058 0.000 0.697 303 A CB -0.386 18.450 19.000 -0.274 0.000 0.827 303 A HN 1.075 nan 8.150 nan 0.000 0.457 304 L N 1.369 122.491 121.223 -0.169 0.000 2.565 304 L HA 0.128 4.468 4.340 0.000 0.000 0.275 304 L C 1.087 177.803 176.870 -0.256 0.000 1.137 304 L CA 0.238 54.940 54.840 -0.230 0.000 0.915 304 L CB -0.087 41.913 42.059 -0.099 0.000 1.232 304 L HN 0.308 nan 8.230 nan 0.000 0.473 305 K N 1.955 122.015 120.400 -0.567 0.000 2.015 305 K HA -0.286 4.034 4.320 0.000 0.000 0.220 305 K C 2.073 178.619 176.600 -0.090 0.000 1.055 305 K CA 2.341 58.310 56.287 -0.529 0.000 0.951 305 K CB -0.458 31.748 32.500 -0.490 0.000 0.725 305 K HN 0.933 nan 8.250 nan 0.000 0.449 306 S N 0.777 116.440 115.700 -0.062 0.000 2.389 306 S HA -0.308 4.162 4.470 0.000 0.000 0.229 306 S C 2.102 176.762 174.600 0.101 0.000 1.048 306 S CA 1.777 59.992 58.200 0.025 0.000 1.117 306 S CB -1.069 62.143 63.200 0.021 0.000 1.020 306 S HN 0.406 nan 8.310 nan 0.000 0.430 307 Y N 2.675 122.962 120.300 -0.021 0.000 2.333 307 Y HA -0.002 4.549 4.550 0.000 0.000 0.290 307 Y C 2.437 178.364 175.900 0.045 0.000 1.144 307 Y CA 1.699 59.803 58.100 0.008 0.000 1.228 307 Y CB -0.491 37.968 38.460 -0.003 0.000 0.985 307 Y HN 0.473 nan 8.280 nan 0.000 0.542 308 E N 0.809 121.069 120.200 0.099 0.000 2.347 308 E HA -0.137 4.213 4.350 0.000 0.000 0.196 308 E C 1.095 177.725 176.600 0.051 0.000 1.008 308 E CA 1.085 57.541 56.400 0.094 0.000 0.852 308 E CB -0.240 29.652 29.700 0.320 0.000 0.783 308 E HN 0.578 nan 8.360 nan 0.000 0.505 309 E N -0.197 120.033 120.200 0.049 0.000 2.416 309 E HA 0.018 4.369 4.350 0.000 0.000 0.189 309 E C 0.762 177.346 176.600 -0.026 0.000 1.091 309 E CA 0.099 56.518 56.400 0.032 0.000 0.889 309 E CB 0.287 30.019 29.700 0.053 0.000 1.015 309 E HN 0.365 nan 8.360 nan 0.000 0.479 310 E N -0.614 119.526 120.200 -0.100 0.000 2.520 310 E HA 0.020 4.370 4.350 0.000 0.000 0.201 310 E C 1.350 177.851 176.600 -0.165 0.000 0.894 310 E CA -0.108 56.206 56.400 -0.144 0.000 1.161 310 E CB 0.160 29.718 29.700 -0.237 0.000 1.137 310 E HN 0.024 nan 8.360 nan 0.000 0.510 311 L N 1.625 122.699 121.223 -0.248 0.000 2.127 311 L HA -0.109 4.232 4.340 0.000 0.000 0.211 311 L C 2.342 179.179 176.870 -0.055 0.000 1.089 311 L CA 1.742 56.486 54.840 -0.159 0.000 0.757 311 L CB -0.736 41.228 42.059 -0.157 0.000 0.899 311 L HN 0.144 nan 8.230 nan 0.000 0.434 312 A N -0.865 121.931 122.820 -0.040 0.000 2.019 312 A HA -0.189 4.132 4.320 0.000 0.000 0.219 312 A C 2.308 179.878 177.584 -0.023 0.000 1.164 312 A CA 1.272 53.301 52.037 -0.014 0.000 0.644 312 A CB -0.325 18.673 19.000 -0.003 0.000 0.805 312 A HN 0.251 nan 8.150 nan 0.000 0.449 313 K N 0.900 121.279 120.400 -0.036 0.000 2.009 313 K HA -0.137 4.183 4.320 0.000 0.000 0.210 313 K C 0.634 177.210 176.600 -0.040 0.000 1.049 313 K CA 0.764 57.030 56.287 -0.036 0.000 0.929 313 K CB -0.918 31.558 32.500 -0.041 0.000 0.714 313 K HN 0.576 nan 8.250 nan 0.000 0.440 314 D N 1.391 121.765 120.400 -0.043 0.000 2.583 314 D HA -0.066 4.574 4.640 0.000 0.000 0.232 314 D C -1.842 174.423 176.300 -0.059 0.000 1.128 314 D CA -0.944 53.024 54.000 -0.053 0.000 0.859 314 D CB 1.162 41.942 40.800 -0.034 0.000 1.169 314 D HN -0.087 nan 8.370 nan 0.000 0.481 315 P HA -0.000 nan 4.420 nan 0.000 0.229 315 P C 1.293 178.527 177.300 -0.110 0.000 1.160 315 P CA 0.570 63.615 63.100 -0.091 0.000 0.777 315 P CB 0.325 31.959 31.700 -0.108 0.000 0.814 316 R N -0.553 119.837 120.500 -0.183 0.000 2.066 316 R HA -0.047 4.293 4.340 0.000 0.000 0.232 316 R C 2.034 178.349 176.300 0.024 0.000 1.131 316 R CA 1.191 57.114 56.100 -0.295 0.000 0.955 316 R CB -1.001 28.838 30.300 -0.768 0.000 0.851 316 R HN 0.187 nan 8.270 nan 0.000 0.432 317 I N 1.001 121.635 120.570 0.105 0.000 2.142 317 I HA -0.203 3.967 4.170 0.000 0.000 0.240 317 I C 2.532 178.708 176.117 0.098 0.000 1.078 317 I CA 1.381 62.789 61.300 0.181 0.000 1.343 317 I CB -1.519 36.550 38.000 0.115 0.000 1.046 317 I HN 0.113 nan 8.210 nan 0.000 0.405 318 A N 0.648 123.489 122.820 0.036 0.000 2.070 318 A HA -0.042 4.279 4.320 0.000 0.000 0.220 318 A C 2.510 180.105 177.584 0.019 0.000 1.159 318 A CA 1.739 53.784 52.037 0.012 0.000 0.656 318 A CB -0.562 18.430 19.000 -0.013 0.000 0.800 318 A HN 0.447 nan 8.150 nan 0.000 0.453 319 A N -1.106 121.733 122.820 0.032 0.000 1.874 319 A HA 0.023 4.343 4.320 0.000 0.000 0.214 319 A C 2.287 179.917 177.584 0.077 0.000 1.189 319 A CA 1.986 54.047 52.037 0.039 0.000 0.615 319 A CB -1.109 17.907 19.000 0.026 0.000 0.830 319 A HN 0.390 nan 8.150 nan 0.000 0.443 320 T N 0.450 115.086 114.554 0.137 0.000 2.595 320 T HA -0.176 4.175 4.350 0.000 0.000 0.264 320 T C 1.929 176.680 174.700 0.085 0.000 1.058 320 T CA 1.777 63.963 62.100 0.143 0.000 1.166 320 T CB -0.311 68.674 68.868 0.195 0.000 0.863 320 T HN 0.241 nan 8.240 nan 0.000 0.415 321 M N 1.123 120.764 119.600 0.068 0.000 2.337 321 M HA -0.073 4.407 4.480 0.000 0.000 0.261 321 M C 2.199 178.501 176.300 0.004 0.000 1.067 321 M CA 1.214 56.530 55.300 0.027 0.000 1.074 321 M CB -0.963 31.638 32.600 0.002 0.000 1.395 321 M HN 0.430 nan 8.290 nan 0.000 0.431 322 E N 0.293 120.501 120.200 0.013 0.000 2.051 322 E HA -0.148 4.202 4.350 0.000 0.000 0.189 322 E C 1.608 178.213 176.600 0.009 0.000 0.979 322 E CA 1.017 57.417 56.400 -0.000 0.000 0.803 322 E CB 0.086 29.786 29.700 -0.001 0.000 0.761 322 E HN 0.581 nan 8.360 nan 0.000 0.451 323 N N 0.621 119.337 118.700 0.028 0.000 2.104 323 N HA -0.207 4.533 4.740 0.000 0.000 0.190 323 N C 1.833 177.368 175.510 0.042 0.000 1.024 323 N CA 1.367 54.438 53.050 0.035 0.000 0.853 323 N CB -0.201 38.314 38.487 0.047 0.000 1.008 323 N HN 0.183 nan 8.380 nan 0.000 0.424 324 A N 1.087 123.937 122.820 0.051 0.000 1.859 324 A HA -0.339 3.981 4.320 0.000 0.000 0.218 324 A C 2.164 179.769 177.584 0.035 0.000 1.209 324 A CA 1.954 54.029 52.037 0.064 0.000 0.639 324 A CB -1.106 17.928 19.000 0.056 0.000 0.835 324 A HN 0.258 nan 8.150 nan 0.000 0.450 325 Q N -0.745 119.051 119.800 -0.008 0.000 2.096 325 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 325 Q C 1.990 177.985 176.000 -0.008 0.000 0.993 325 Q CA 2.500 58.285 55.803 -0.030 0.000 0.862 325 Q CB -0.228 28.480 28.738 -0.050 0.000 0.915 325 Q HN 0.618 nan 8.270 nan 0.000 0.416 326 K N -0.661 119.740 120.400 0.001 0.000 2.283 326 K HA 0.047 4.368 4.320 0.000 0.000 0.202 326 K C 0.680 177.286 176.600 0.009 0.000 1.048 326 K CA 0.886 57.175 56.287 0.002 0.000 0.948 326 K CB -0.201 32.301 32.500 0.004 0.000 0.742 326 K HN 0.304 nan 8.250 nan 0.000 0.458 327 G N -0.235 108.586 108.800 0.034 0.000 2.557 327 G HA2 0.332 4.293 3.960 0.000 0.000 0.302 327 G HA3 0.332 4.293 3.960 0.000 0.000 0.302 327 G C -0.881 174.071 174.900 0.087 0.000 1.311 327 G CA -0.584 44.548 45.100 0.053 0.000 1.030 327 G HN 0.061 nan 8.290 nan 0.000 0.509 328 E N -1.236 119.045 120.200 0.134 0.000 2.222 328 E HA 0.365 4.716 4.350 0.000 0.000 0.267 328 E C -0.918 175.907 176.600 0.375 0.000 0.963 328 E CA -0.804 55.720 56.400 0.207 0.000 0.837 328 E CB 2.676 32.497 29.700 0.202 0.000 1.183 328 E HN 0.251 nan 8.360 nan 0.000 0.403 329 I N 1.718 122.480 120.570 0.320 0.000 2.529 329 I HA 0.059 4.230 4.170 0.000 0.000 0.284 329 I C -0.077 176.293 176.117 0.421 0.000 1.082 329 I CA 0.272 61.783 61.300 0.351 0.000 1.406 329 I CB 0.478 38.623 38.000 0.241 0.000 1.405 329 I HN 0.491 nan 8.210 nan 0.000 0.548 330 M N 8.972 128.806 119.600 0.389 0.000 2.239 330 M HA 0.207 4.687 4.480 0.000 0.000 0.348 330 M C -2.113 174.127 176.300 -0.099 0.000 1.239 330 M CA -1.235 53.993 55.300 -0.120 0.000 1.114 330 M CB 0.238 32.703 32.600 -0.224 0.000 1.641 330 M HN 0.378 nan 8.290 nan 0.000 0.453 331 P HA 0.057 nan 4.420 nan 0.000 0.272 331 P C -0.377 176.720 177.300 -0.339 0.000 1.223 331 P CA -0.096 62.774 63.100 -0.382 0.000 0.784 331 P CB 0.418 31.612 31.700 -0.844 0.000 0.923 332 N N 2.333 120.929 118.700 -0.173 0.000 2.236 332 N HA 0.011 4.751 4.740 0.000 0.000 0.196 332 N C 0.504 175.916 175.510 -0.163 0.000 1.114 332 N CA -0.087 52.858 53.050 -0.175 0.000 0.859 332 N CB -0.815 37.679 38.487 0.012 0.000 0.982 332 N HN 0.414 nan 8.380 nan 0.000 0.493 333 I N -2.217 118.263 120.570 -0.151 0.000 2.872 333 I HA 0.169 4.339 4.170 0.000 0.000 0.291 333 I C -1.538 174.469 176.117 -0.184 0.000 1.216 333 I CA -1.328 59.906 61.300 -0.111 0.000 1.424 333 I CB 0.339 38.240 38.000 -0.165 0.000 1.351 333 I HN -0.275 nan 8.210 nan 0.000 0.592 334 P HA -0.191 nan 4.420 nan 0.000 0.216 334 P C 0.988 178.217 177.300 -0.119 0.000 1.150 334 P CA 1.541 64.558 63.100 -0.139 0.000 0.843 334 P CB 0.014 31.654 31.700 -0.101 0.000 0.787 335 Q N -2.000 117.677 119.800 -0.205 0.000 2.541 335 Q HA -0.030 4.310 4.340 0.000 0.000 0.215 335 Q C 1.822 177.835 176.000 0.022 0.000 0.977 335 Q CA 0.840 56.518 55.803 -0.209 0.000 0.934 335 Q CB -0.784 27.616 28.738 -0.563 0.000 0.988 335 Q HN 0.251 nan 8.270 nan 0.000 0.521 336 M N -0.244 119.362 119.600 0.011 0.000 2.086 336 M HA -0.143 4.337 4.480 0.000 0.000 0.261 336 M C 2.158 178.557 176.300 0.166 0.000 1.067 336 M CA 1.981 57.317 55.300 0.061 0.000 1.116 336 M CB -1.270 31.274 32.600 -0.093 0.000 1.348 336 M HN 0.397 nan 8.290 nan 0.000 0.407 337 S N 0.653 116.484 115.700 0.218 0.000 2.383 337 S HA -0.121 4.349 4.470 0.000 0.000 0.229 337 S C 2.092 176.926 174.600 0.389 0.000 1.030 337 S CA 1.491 59.909 58.200 0.364 0.000 1.002 337 S CB -0.717 62.633 63.200 0.250 0.000 0.829 337 S HN 0.435 nan 8.310 nan 0.000 0.467 338 A N 0.935 123.889 122.820 0.222 0.000 1.972 338 A HA 0.091 4.412 4.320 0.000 0.000 0.219 338 A C 1.933 179.665 177.584 0.246 0.000 1.169 338 A CA 1.396 53.540 52.037 0.179 0.000 0.635 338 A CB -1.012 18.054 19.000 0.109 0.000 0.810 338 A HN 0.657 nan 8.150 nan 0.000 0.446 339 F N -0.793 119.215 119.950 0.096 0.000 2.060 339 F HA -0.144 4.383 4.527 0.000 0.000 0.295 339 F C 2.057 177.816 175.800 -0.068 0.000 1.120 339 F CA 1.526 59.458 58.000 -0.114 0.000 1.205 339 F CB -0.823 37.892 39.000 -0.476 0.000 0.986 339 F HN 0.383 nan 8.300 nan 0.000 0.470 340 W N -0.839 120.353 121.300 -0.179 0.000 2.325 340 W HA -0.287 4.374 4.660 0.000 0.000 0.299 340 W C 2.402 178.795 176.519 -0.209 0.000 1.215 340 W CA 1.307 58.480 57.345 -0.286 0.000 1.244 340 W CB -0.792 28.648 29.460 -0.032 0.000 1.140 340 W HN 0.137 nan 8.180 nan 0.000 0.523 341 Y N -0.202 120.161 120.300 0.105 0.000 2.109 341 Y HA -0.259 4.291 4.550 0.000 0.000 0.285 341 Y C 2.576 178.474 175.900 -0.002 0.000 1.131 341 Y CA 1.813 59.948 58.100 0.059 0.000 1.121 341 Y CB -1.173 37.326 38.460 0.065 0.000 0.987 341 Y HN -0.089 nan 8.280 nan 0.000 0.495 342 A N -0.419 122.484 122.820 0.139 0.000 1.927 342 A HA -0.235 4.085 4.320 0.000 0.000 0.220 342 A C 2.329 179.900 177.584 -0.021 0.000 1.185 342 A CA 2.382 54.447 52.037 0.048 0.000 0.639 342 A CB -1.344 17.670 19.000 0.024 0.000 0.820 342 A HN 0.290 nan 8.150 nan 0.000 0.451 343 V N -0.381 119.441 119.914 -0.153 0.000 2.307 343 V HA -0.238 3.883 4.120 0.000 0.000 0.245 343 V C 2.583 178.686 176.094 0.014 0.000 1.045 343 V CA 2.190 64.426 62.300 -0.107 0.000 1.024 343 V CB -0.843 30.809 31.823 -0.285 0.000 0.651 343 V HN 0.667 nan 8.190 nan 0.000 0.449 344 R N -0.064 120.445 120.500 0.015 0.000 2.112 344 R HA -0.223 4.117 4.340 0.000 0.000 0.242 344 R C 2.390 178.704 176.300 0.023 0.000 1.137 344 R CA 2.504 58.615 56.100 0.018 0.000 0.944 344 R CB -0.649 29.613 30.300 -0.064 0.000 0.857 344 R HN 0.575 nan 8.270 nan 0.000 0.435 345 T N 0.601 115.173 114.554 0.029 0.000 2.569 345 T HA -0.209 4.141 4.350 0.000 0.000 0.263 345 T C 1.833 176.558 174.700 0.042 0.000 1.074 345 T CA 1.681 63.807 62.100 0.043 0.000 1.176 345 T CB -0.678 68.230 68.868 0.067 0.000 0.863 345 T HN 0.519 nan 8.240 nan 0.000 0.410 346 A N 1.208 124.056 122.820 0.046 0.000 1.881 346 A HA -0.193 4.127 4.320 0.000 0.000 0.219 346 A C 2.606 180.220 177.584 0.050 0.000 1.215 346 A CA 2.499 54.565 52.037 0.048 0.000 0.648 346 A CB -1.460 17.572 19.000 0.053 0.000 0.832 346 A HN 0.354 nan 8.150 nan 0.000 0.455 347 V N 0.311 120.262 119.914 0.061 0.000 2.219 347 V HA -0.338 3.782 4.120 0.000 0.000 0.248 347 V C 2.456 178.575 176.094 0.041 0.000 1.053 347 V CA 2.296 64.634 62.300 0.064 0.000 1.009 347 V CB -0.927 30.952 31.823 0.094 0.000 0.636 347 V HN 0.606 nan 8.190 nan 0.000 0.445 348 I N 0.382 120.972 120.570 0.034 0.000 2.151 348 I HA -0.303 3.867 4.170 0.000 0.000 0.243 348 I C 2.380 178.507 176.117 0.017 0.000 1.080 348 I CA 2.128 63.438 61.300 0.017 0.000 1.339 348 I CB -0.680 37.326 38.000 0.011 0.000 1.039 348 I HN 0.372 nan 8.210 nan 0.000 0.409 349 N N 0.629 119.344 118.700 0.024 0.000 2.223 349 N HA -0.112 4.628 4.740 0.000 0.000 0.185 349 N C 1.655 177.178 175.510 0.023 0.000 1.016 349 N CA 1.546 54.610 53.050 0.024 0.000 0.863 349 N CB -0.119 38.386 38.487 0.030 0.000 0.983 349 N HN 0.392 nan 8.380 nan 0.000 0.429 350 A N -0.523 122.312 122.820 0.026 0.000 2.044 350 A HA 0.417 4.738 4.320 0.000 0.000 0.213 350 A C 2.084 179.680 177.584 0.019 0.000 1.169 350 A CA 0.902 52.954 52.037 0.025 0.000 0.724 350 A CB -0.362 18.656 19.000 0.030 0.000 0.840 350 A HN 0.251 nan 8.150 nan 0.000 0.463 351 A N 0.605 123.435 122.820 0.016 0.000 1.968 351 A HA -0.021 4.299 4.320 0.000 0.000 0.217 351 A C 2.463 180.049 177.584 0.003 0.000 1.169 351 A CA 1.996 54.038 52.037 0.008 0.000 0.638 351 A CB -0.774 18.227 19.000 0.002 0.000 0.812 351 A HN 0.853 nan 8.150 nan 0.000 0.446 352 S N -1.624 114.078 115.700 0.004 0.000 2.368 352 S HA 0.277 4.748 4.470 0.000 0.000 0.224 352 S C 1.582 176.185 174.600 0.005 0.000 1.029 352 S CA 1.655 59.857 58.200 0.002 0.000 0.988 352 S CB -0.452 62.751 63.200 0.004 0.000 0.838 352 S HN 1.834 nan 8.310 nan 0.000 0.462 353 G N 0.417 109.223 108.800 0.010 0.000 2.227 353 G HA2 -0.127 3.833 3.960 0.000 0.000 0.168 353 G HA3 -0.127 3.833 3.960 0.000 0.000 0.168 353 G C 0.893 175.801 174.900 0.014 0.000 1.006 353 G CA 0.082 45.189 45.100 0.012 0.000 0.684 353 G HN 0.297 nan 8.290 nan 0.000 0.489 354 R N 0.057 120.566 120.500 0.015 0.000 2.189 354 R HA 0.140 4.481 4.340 0.000 0.000 0.218 354 R C 0.929 177.241 176.300 0.020 0.000 1.074 354 R CA 0.965 57.075 56.100 0.017 0.000 0.991 354 R CB 0.017 30.327 30.300 0.017 0.000 0.883 354 R HN 0.606 nan 8.270 nan 0.000 0.457 355 Q N -0.440 119.373 119.800 0.022 0.000 2.379 355 Q HA 0.194 4.534 4.340 0.000 0.000 0.278 355 Q C -0.920 175.096 176.000 0.027 0.000 1.068 355 Q CA -0.500 55.318 55.803 0.025 0.000 0.816 355 Q CB 2.809 31.564 28.738 0.028 0.000 1.387 355 Q HN 0.047 nan 8.270 nan 0.000 0.413 356 T N -1.935 112.636 114.554 0.028 0.000 2.817 356 T HA 0.196 4.546 4.350 0.000 0.000 0.293 356 T C 1.450 176.170 174.700 0.033 0.000 0.964 356 T CA -0.602 61.516 62.100 0.030 0.000 1.085 356 T CB 0.776 69.662 68.868 0.030 0.000 0.921 356 T HN 0.380 nan 8.240 nan 0.000 0.502 357 V N 2.854 122.789 119.914 0.035 0.000 2.265 357 V HA -0.343 3.777 4.120 0.000 0.000 0.259 357 V C 2.507 178.624 176.094 0.037 0.000 1.084 357 V CA 2.516 64.838 62.300 0.036 0.000 1.076 357 V CB -0.893 30.953 31.823 0.038 0.000 0.680 357 V HN 0.935 nan 8.190 nan 0.000 0.452 358 D N -0.240 120.183 120.400 0.037 0.000 2.137 358 D HA -0.233 4.407 4.640 0.000 0.000 0.189 358 D C 2.076 178.398 176.300 0.037 0.000 0.998 358 D CA 2.090 56.112 54.000 0.037 0.000 0.839 358 D CB -0.354 40.467 40.800 0.035 0.000 0.962 358 D HN 0.699 nan 8.370 nan 0.000 0.446 359 E N 1.296 121.517 120.200 0.035 0.000 2.021 359 E HA -0.203 4.147 4.350 0.000 0.000 0.200 359 E C 2.278 178.901 176.600 0.038 0.000 1.015 359 E CA 1.265 57.686 56.400 0.035 0.000 0.824 359 E CB -0.274 29.446 29.700 0.033 0.000 0.762 359 E HN 0.242 nan 8.360 nan 0.000 0.454 360 A N 1.543 124.385 122.820 0.038 0.000 1.903 360 A HA -0.231 4.089 4.320 0.000 0.000 0.219 360 A C 2.289 179.900 177.584 0.045 0.000 1.191 360 A CA 1.696 53.758 52.037 0.041 0.000 0.638 360 A CB -0.851 18.173 19.000 0.040 0.000 0.823 360 A HN 0.181 nan 8.150 nan 0.000 0.451 361 L N -1.492 119.758 121.223 0.045 0.000 2.179 361 L HA -0.070 4.270 4.340 0.000 0.000 0.208 361 L C 3.050 179.948 176.870 0.047 0.000 1.096 361 L CA 0.792 55.661 54.840 0.049 0.000 0.779 361 L CB -0.605 41.482 42.059 0.047 0.000 0.922 361 L HN 0.455 nan 8.230 nan 0.000 0.443 362 A N 0.401 123.247 122.820 0.044 0.000 1.898 362 A HA -0.114 4.206 4.320 0.000 0.000 0.216 362 A C 2.545 180.157 177.584 0.047 0.000 1.181 362 A CA 1.644 53.707 52.037 0.044 0.000 0.620 362 A CB -0.523 18.501 19.000 0.041 0.000 0.819 362 A HN 0.370 nan 8.150 nan 0.000 0.442 363 A N -0.062 122.786 122.820 0.046 0.000 1.873 363 A HA 0.200 4.520 4.320 0.000 0.000 0.215 363 A C 2.527 180.143 177.584 0.054 0.000 1.186 363 A CA 2.002 54.069 52.037 0.049 0.000 0.616 363 A CB -1.116 17.913 19.000 0.047 0.000 0.823 363 A HN 1.069 nan 8.150 nan 0.000 0.442 364 A N -0.843 122.008 122.820 0.053 0.000 1.917 364 A HA -0.274 4.046 4.320 0.000 0.000 0.219 364 A C 2.220 179.840 177.584 0.059 0.000 1.182 364 A CA 1.941 54.009 52.037 0.052 0.000 0.633 364 A CB -0.631 18.397 19.000 0.047 0.000 0.819 364 A HN 0.664 nan 8.150 nan 0.000 0.448 365 Q N -0.888 118.948 119.800 0.059 0.000 2.050 365 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 365 Q C 2.142 178.188 176.000 0.078 0.000 0.980 365 Q CA 2.159 58.001 55.803 0.065 0.000 0.840 365 Q CB -0.305 28.464 28.738 0.052 0.000 0.898 365 Q HN 0.662 nan 8.270 nan 0.000 0.424 366 T N 1.638 116.233 114.554 0.068 0.000 2.635 366 T HA -0.152 4.198 4.350 0.000 0.000 0.267 366 T C 1.552 176.296 174.700 0.074 0.000 1.040 366 T CA 1.541 63.681 62.100 0.067 0.000 1.156 366 T CB -0.385 68.517 68.868 0.058 0.000 0.863 366 T HN 0.349 nan 8.240 nan 0.000 0.430 367 N N 1.714 120.459 118.700 0.074 0.000 2.084 367 N HA -0.024 4.716 4.740 0.000 0.000 0.190 367 N C 2.179 177.749 175.510 0.100 0.000 1.030 367 N CA 1.376 54.473 53.050 0.078 0.000 0.849 367 N CB -0.754 37.781 38.487 0.079 0.000 1.012 367 N HN 0.450 nan 8.380 nan 0.000 0.423 368 A N 0.571 123.464 122.820 0.122 0.000 1.978 368 A HA 0.031 4.351 4.320 0.000 0.000 0.220 368 A C 2.128 179.872 177.584 0.266 0.000 1.170 368 A CA 2.000 54.158 52.037 0.201 0.000 0.636 368 A CB -0.450 18.672 19.000 0.204 0.000 0.810 368 A HN 0.360 nan 8.150 nan 0.000 0.448 369 A N -1.199 121.731 122.820 0.184 0.000 2.252 369 A HA 0.651 4.972 4.320 0.000 0.000 0.213 369 A C 1.283 178.891 177.584 0.040 0.000 1.188 369 A CA 0.680 52.799 52.037 0.137 0.000 0.863 369 A CB -0.639 18.443 19.000 0.137 0.000 0.893 369 A HN 1.072 nan 8.150 nan 0.000 0.495 370 A N 0.435 123.279 122.820 0.040 0.000 2.561 370 A HA 0.132 4.452 4.320 0.000 0.000 0.234 370 A C 1.025 178.565 177.584 -0.073 0.000 1.055 370 A CA 0.632 52.672 52.037 0.004 0.000 0.756 370 A CB 0.048 19.070 19.000 0.036 0.000 0.986 370 A HN 0.559 nan 8.150 nan 0.000 0.505 371 E N 1.174 121.270 120.200 -0.173 0.000 2.152 371 E HA -0.009 4.341 4.350 0.000 0.000 0.192 371 E C -0.604 175.699 176.600 -0.494 0.000 0.983 371 E CA 0.605 56.747 56.400 -0.430 0.000 0.818 371 E CB 0.084 29.389 29.700 -0.659 0.000 0.758 371 E HN 0.689 nan 8.360 nan 0.000 0.467 372 F N 0.261 120.199 119.950 -0.020 0.000 2.540 372 F HA 0.326 4.853 4.527 0.000 0.000 0.317 372 F C -0.076 175.702 175.800 -0.037 0.000 1.104 372 F CA -1.570 56.412 58.000 -0.031 0.000 0.913 372 F CB 1.670 40.666 39.000 -0.006 0.000 1.170 372 F HN -0.113 nan 8.300 nan 0.000 0.450 373 M N 3.475 123.179 119.600 0.173 0.000 2.094 373 M HA 0.203 4.683 4.480 0.000 0.000 0.348 373 M C -0.015 176.293 176.300 0.015 0.000 1.267 373 M CA -0.100 55.215 55.300 0.025 0.000 1.125 373 M CB 0.616 33.169 32.600 -0.079 0.000 1.527 373 M HN 0.401 nan 8.290 nan 0.000 0.447 374 S N 3.830 119.543 115.700 0.022 0.000 2.515 374 S HA 0.101 4.571 4.470 0.000 0.000 0.285 374 S C 0.850 175.431 174.600 -0.032 0.000 1.265 374 S CA 0.036 58.233 58.200 -0.005 0.000 1.079 374 S CB 0.104 63.312 63.200 0.014 0.000 0.877 374 S HN 0.786 nan 8.310 nan 0.000 0.493 375 K N 3.865 124.232 120.400 -0.056 0.000 2.410 375 K HA 0.335 4.656 4.320 0.000 0.000 0.200 375 K C -0.806 175.768 176.600 -0.043 0.000 1.023 375 K CA 0.057 56.310 56.287 -0.056 0.000 1.149 375 K CB 0.102 32.555 32.500 -0.079 0.000 0.859 375 K HN 0.534 nan 8.250 nan 0.000 0.514 376 I N 1.265 121.815 120.570 -0.033 0.000 2.355 376 I HA 0.193 4.363 4.170 0.000 0.000 0.288 376 I C 0.332 176.443 176.117 -0.010 0.000 0.999 376 I CA -0.212 61.074 61.300 -0.023 0.000 1.163 376 I CB 1.593 39.578 38.000 -0.025 0.000 1.316 376 I HN 0.047 nan 8.210 nan 0.000 0.454 377 N N 3.096 121.791 118.700 -0.007 0.000 2.646 377 N HA 0.114 4.855 4.740 0.000 0.000 0.214 377 N C -0.190 175.320 175.510 -0.000 0.000 1.042 377 N CA 0.213 53.263 53.050 -0.001 0.000 0.925 377 N CB 0.317 38.804 38.487 -0.000 0.000 1.383 377 N HN 0.453 nan 8.380 nan 0.000 0.439 378 D N 0.889 121.288 120.400 -0.003 0.000 2.348 378 D HA 0.154 4.794 4.640 0.000 0.000 0.249 378 D C 1.571 177.870 176.300 -0.002 0.000 1.110 378 D CA -0.399 53.600 54.000 -0.002 0.000 0.967 378 D CB 1.442 42.239 40.800 -0.005 0.000 1.139 378 D HN 0.131 nan 8.370 nan 0.000 0.466 379 I N -1.360 119.210 120.570 -0.001 0.000 2.928 379 I HA -0.073 4.097 4.170 0.000 0.000 0.266 379 I C 1.467 177.583 176.117 -0.001 0.000 1.234 379 I CA 0.780 62.080 61.300 0.001 0.000 1.483 379 I CB -0.167 37.833 38.000 0.001 0.000 1.097 379 I HN 0.233 nan 8.210 nan 0.000 0.455 380 N N 1.472 120.170 118.700 -0.004 0.000 2.244 380 N HA -0.208 4.533 4.740 0.000 0.000 0.183 380 N C 1.154 176.663 175.510 -0.003 0.000 1.016 380 N CA 1.493 54.539 53.050 -0.007 0.000 0.866 380 N CB -0.040 38.440 38.487 -0.012 0.000 0.980 380 N HN 0.388 nan 8.380 nan 0.000 0.430 381 D N 1.232 121.630 120.400 -0.003 0.000 2.149 381 D HA -0.100 4.540 4.640 0.000 0.000 0.201 381 D C 1.967 178.267 176.300 0.000 0.000 0.972 381 D CA 0.082 54.080 54.000 -0.004 0.000 0.835 381 D CB -0.274 40.520 40.800 -0.010 0.000 0.966 381 D HN 0.226 nan 8.370 nan 0.000 0.476 382 L N 0.978 122.202 121.223 0.001 0.000 1.970 382 L HA -0.159 4.181 4.340 0.000 0.000 0.212 382 L C 2.160 179.042 176.870 0.020 0.000 1.071 382 L CA 1.445 56.288 54.840 0.005 0.000 0.751 382 L CB -0.769 41.293 42.059 0.005 0.000 0.889 382 L HN -0.062 nan 8.230 nan 0.000 0.432 383 V N 0.940 120.867 119.914 0.022 0.000 2.282 383 V HA -0.332 3.788 4.120 0.000 0.000 0.249 383 V C 2.576 178.715 176.094 0.075 0.000 1.057 383 V CA 2.059 64.382 62.300 0.039 0.000 1.032 383 V CB -1.061 30.768 31.823 0.011 0.000 0.645 383 V HN 0.568 nan 8.190 nan 0.000 0.447 384 N N 0.682 119.414 118.700 0.053 0.000 2.018 384 N HA -0.232 4.508 4.740 0.000 0.000 0.196 384 N C 1.867 177.442 175.510 0.109 0.000 1.043 384 N CA 2.337 55.436 53.050 0.081 0.000 0.856 384 N CB -0.347 38.160 38.487 0.034 0.000 1.042 384 N HN 0.458 nan 8.380 nan 0.000 0.423 385 A N -0.118 122.729 122.820 0.045 0.000 1.883 385 A HA -0.139 4.181 4.320 0.000 0.000 0.217 385 A C 2.400 179.997 177.584 0.021 0.000 1.186 385 A CA 2.500 54.542 52.037 0.007 0.000 0.624 385 A CB -1.318 17.667 19.000 -0.025 0.000 0.822 385 A HN 0.498 nan 8.150 nan 0.000 0.444 386 T N -0.691 113.893 114.554 0.051 0.000 2.720 386 T HA -0.164 4.187 4.350 0.000 0.000 0.268 386 T C 1.613 176.376 174.700 0.106 0.000 1.037 386 T CA 1.607 63.746 62.100 0.065 0.000 1.144 386 T CB -0.411 68.501 68.868 0.074 0.000 0.864 386 T HN 0.461 nan 8.240 nan 0.000 0.444 387 F N 2.409 122.360 119.950 0.003 0.000 2.134 387 F HA -0.121 4.406 4.527 0.000 0.000 0.299 387 F C 2.414 178.222 175.800 0.014 0.000 1.097 387 F CA 1.129 59.135 58.000 0.010 0.000 1.264 387 F CB -0.461 38.539 39.000 0.001 0.000 1.001 387 F HN 0.020 nan 8.300 nan 0.000 0.479 388 Q N 0.336 120.059 119.800 -0.129 0.000 2.020 388 Q HA -0.138 4.203 4.340 0.000 0.000 0.202 388 Q C 2.571 178.457 176.000 -0.189 0.000 0.982 388 Q CA 1.884 57.559 55.803 -0.213 0.000 0.838 388 Q CB -1.362 27.320 28.738 -0.092 0.000 0.899 388 Q HN 0.384 nan 8.270 nan 0.000 0.423 389 V N 2.272 122.119 119.914 -0.112 0.000 2.214 389 V HA -0.275 3.845 4.120 0.000 0.000 0.245 389 V C 2.404 178.508 176.094 0.016 0.000 1.047 389 V CA 1.920 64.179 62.300 -0.068 0.000 0.998 389 V CB -0.672 31.162 31.823 0.018 0.000 0.633 389 V HN 0.301 nan 8.190 nan 0.000 0.446 390 K N 0.153 120.589 120.400 0.060 0.000 2.107 390 K HA -0.306 4.014 4.320 0.000 0.000 0.211 390 K C 2.156 178.756 176.600 0.000 0.000 1.049 390 K CA 2.230 58.574 56.287 0.095 0.000 0.927 390 K CB -0.489 32.045 32.500 0.058 0.000 0.714 390 K HN 0.535 nan 8.250 nan 0.000 0.452 391 K N 0.153 120.442 120.400 -0.186 0.000 2.001 391 K HA -0.166 4.155 4.320 0.000 0.000 0.208 391 K C 2.189 178.717 176.600 -0.119 0.000 1.048 391 K CA 1.211 57.360 56.287 -0.230 0.000 0.932 391 K CB -0.359 31.859 32.500 -0.470 0.000 0.715 391 K HN 0.004 nan 8.250 nan 0.000 0.437 392 F N 1.188 120.982 119.950 -0.259 0.000 2.043 392 F HA -0.279 4.248 4.527 0.000 0.000 0.297 392 F C 1.637 177.303 175.800 -0.224 0.000 1.118 392 F CA 1.918 59.745 58.000 -0.288 0.000 1.202 392 F CB -0.720 37.973 39.000 -0.511 0.000 0.965 392 F HN 0.041 nan 8.300 nan 0.000 0.482 393 F N 0.690 120.491 119.950 -0.249 0.000 2.102 393 F HA -0.202 4.325 4.527 0.000 0.000 0.298 393 F C 2.771 178.436 175.800 -0.224 0.000 1.105 393 F CA 1.700 59.520 58.000 -0.301 0.000 1.239 393 F CB -0.800 38.190 39.000 -0.017 0.000 0.991 393 F HN -0.027 nan 8.300 nan 0.000 0.474 394 R N 0.816 121.344 120.500 0.047 0.000 2.127 394 R HA -0.193 4.147 4.340 0.000 0.000 0.238 394 R C 1.191 177.481 176.300 -0.017 0.000 1.134 394 R CA 2.322 58.434 56.100 0.020 0.000 0.975 394 R CB -0.676 29.637 30.300 0.020 0.000 0.865 394 R HN 0.177 nan 8.270 nan 0.000 0.447 395 D N -0.114 120.248 120.400 -0.063 0.000 2.234 395 D HA -0.077 4.563 4.640 0.000 0.000 0.205 395 D C 1.355 177.709 176.300 0.090 0.000 0.962 395 D CA 1.773 55.778 54.000 0.008 0.000 0.855 395 D CB 0.231 41.044 40.800 0.022 0.000 0.951 395 D HN 0.532 nan 8.370 nan 0.000 0.500 396 T N -2.593 111.908 114.554 -0.087 0.000 3.092 396 T HA 0.185 4.535 4.350 0.000 0.000 0.258 396 T C 1.484 176.180 174.700 -0.007 0.000 1.031 396 T CA -0.288 61.766 62.100 -0.077 0.000 0.925 396 T CB 0.469 69.123 68.868 -0.357 0.000 1.036 396 T HN -0.218 nan 8.240 nan 0.000 0.544 397 K N 3.195 123.597 120.400 0.003 0.000 1.985 397 K HA -0.102 4.219 4.320 0.000 0.000 0.210 397 K C 1.964 178.571 176.600 0.011 0.000 1.047 397 K CA 1.878 58.180 56.287 0.025 0.000 0.932 397 K CB -0.314 32.201 32.500 0.025 0.000 0.716 397 K HN 0.638 nan 8.250 nan 0.000 0.439 398 K N 0.740 121.139 120.400 -0.003 0.000 1.992 398 K HA -0.226 4.094 4.320 0.000 0.000 0.227 398 K C 2.001 178.560 176.600 -0.068 0.000 1.016 398 K CA 1.241 57.512 56.287 -0.027 0.000 1.059 398 K CB -0.779 31.705 32.500 -0.026 0.000 0.752 398 K HN 0.050 nan 8.250 nan 0.000 0.449 399 K N 0.476 120.792 120.400 -0.140 0.000 1.976 399 K HA -0.205 4.115 4.320 0.000 0.000 0.233 399 K C 0.645 177.075 176.600 -0.284 0.000 1.012 399 K CA 2.065 58.155 56.287 -0.328 0.000 1.049 399 K CB -0.486 31.646 32.500 -0.613 0.000 0.722 399 K HN 0.275 nan 8.250 nan 0.000 0.465 400 F N 1.849 121.749 119.950 -0.082 0.000 2.679 400 F HA 0.084 4.611 4.527 0.000 0.000 0.351 400 F C 0.640 176.414 175.800 -0.043 0.000 1.279 400 F CA -0.248 57.704 58.000 -0.079 0.000 1.227 400 F CB -0.741 38.169 39.000 -0.150 0.000 1.623 400 F HN 0.210 nan 8.300 nan 0.000 0.666 401 N N 2.472 121.244 118.700 0.121 0.000 2.581 401 N HA 0.010 4.751 4.740 0.000 0.000 0.230 401 N C -0.372 175.198 175.510 0.101 0.000 1.310 401 N CA 0.115 53.215 53.050 0.084 0.000 0.886 401 N CB -0.324 38.186 38.487 0.039 0.000 1.205 401 N HN 0.465 nan 8.380 nan 0.000 0.488 402 L N 1.696 123.011 121.223 0.153 0.000 2.342 402 L HA 0.162 4.502 4.340 0.000 0.000 0.285 402 L C 0.731 177.720 176.870 0.198 0.000 1.095 402 L CA -0.821 54.114 54.840 0.159 0.000 0.843 402 L CB -0.159 42.003 42.059 0.172 0.000 1.201 402 L HN 0.401 nan 8.230 nan 0.000 0.445 403 N N 1.656 120.413 118.700 0.094 0.000 2.294 403 N HA -0.112 4.628 4.740 0.000 0.000 0.248 403 N C 1.012 176.575 175.510 0.089 0.000 1.300 403 N CA -0.223 52.817 53.050 -0.017 0.000 0.925 403 N CB 0.390 38.840 38.487 -0.061 0.000 1.188 403 N HN 0.409 nan 8.380 nan 0.000 0.512 404 Y N 0.066 120.206 120.300 -0.266 0.000 2.014 404 Y HA -0.231 4.319 4.550 0.000 0.000 0.270 404 Y C 1.832 177.873 175.900 0.235 0.000 1.145 404 Y CA 2.288 60.419 58.100 0.053 0.000 1.106 404 Y CB -0.998 37.424 38.460 -0.063 0.000 0.968 404 Y HN 0.743 nan 8.280 nan 0.000 0.484 405 E N 0.549 120.579 120.200 -0.283 0.000 2.136 405 E HA -0.277 4.073 4.350 0.000 0.000 0.208 405 E C 2.055 178.668 176.600 0.023 0.000 1.035 405 E CA 2.333 58.466 56.400 -0.446 0.000 0.838 405 E CB -0.295 28.911 29.700 -0.824 0.000 0.748 405 E HN 0.735 nan 8.360 nan 0.000 0.459 406 E N -0.040 120.188 120.200 0.046 0.000 2.017 406 E HA -0.175 4.175 4.350 0.000 0.000 0.193 406 E C 2.141 178.855 176.600 0.190 0.000 0.997 406 E CA 1.114 57.580 56.400 0.110 0.000 0.804 406 E CB -0.200 29.552 29.700 0.086 0.000 0.757 406 E HN 0.194 nan 8.360 nan 0.000 0.448 407 I N 0.891 121.613 120.570 0.253 0.000 2.185 407 I HA -0.318 3.852 4.170 0.000 0.000 0.246 407 I C 2.440 178.711 176.117 0.257 0.000 1.088 407 I CA 1.584 63.046 61.300 0.270 0.000 1.347 407 I CB -1.115 37.136 38.000 0.419 0.000 1.041 407 I HN 0.230 nan 8.210 nan 0.000 0.415 408 Y N 1.582 122.000 120.300 0.196 0.000 2.114 408 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 408 Y C 2.594 178.578 175.900 0.139 0.000 1.165 408 Y CA 1.869 60.070 58.100 0.169 0.000 1.148 408 Y CB -0.209 38.281 38.460 0.051 0.000 0.972 408 Y HN 0.004 nan 8.280 nan 0.000 0.504 409 I N -0.085 120.726 120.570 0.401 0.000 2.090 409 I HA -0.370 3.800 4.170 0.000 0.000 0.236 409 I C 2.326 178.516 176.117 0.123 0.000 1.064 409 I CA 1.689 63.147 61.300 0.264 0.000 1.324 409 I CB -0.635 37.496 38.000 0.218 0.000 1.044 409 I HN 0.237 nan 8.210 nan 0.000 0.399 410 L N 0.509 121.790 121.223 0.097 0.000 2.137 410 L HA -0.289 4.052 4.340 0.000 0.000 0.213 410 L C 2.247 179.129 176.870 0.021 0.000 1.085 410 L CA 1.737 56.606 54.840 0.048 0.000 0.760 410 L CB -1.013 41.069 42.059 0.039 0.000 0.893 410 L HN 0.409 nan 8.230 nan 0.000 0.434 411 N N -0.678 118.027 118.700 0.008 0.000 2.109 411 N HA -0.231 4.510 4.740 0.000 0.000 0.188 411 N C 2.097 177.566 175.510 -0.068 0.000 1.034 411 N CA 1.088 54.113 53.050 -0.041 0.000 0.846 411 N CB -0.192 38.259 38.487 -0.059 0.000 1.010 411 N HN 0.265 nan 8.380 nan 0.000 0.425 412 H N 0.381 119.319 119.070 -0.221 0.000 2.390 412 H HA -0.090 4.466 4.556 0.000 0.000 0.298 412 H C 1.911 177.171 175.328 -0.114 0.000 1.106 412 H CA 1.614 57.528 56.048 -0.223 0.000 1.297 412 H CB -0.157 29.475 29.762 -0.217 0.000 1.375 412 H HN 0.323 nan 8.280 nan 0.000 0.509 413 I N 0.084 120.716 120.570 0.102 0.000 2.163 413 I HA -0.269 3.901 4.170 0.000 0.000 0.240 413 I C 2.792 178.902 176.117 -0.012 0.000 1.081 413 I CA 0.660 61.992 61.300 0.054 0.000 1.353 413 I CB -0.275 37.742 38.000 0.029 0.000 1.054 413 I HN 0.178 nan 8.210 nan 0.000 0.407 414 L N 0.444 121.652 121.223 -0.024 0.000 2.127 414 L HA -0.176 4.164 4.340 0.000 0.000 0.211 414 L C 1.977 178.823 176.870 -0.041 0.000 1.089 414 L CA 1.389 56.209 54.840 -0.034 0.000 0.757 414 L CB -0.277 41.766 42.059 -0.027 0.000 0.899 414 L HN 0.207 nan 8.230 nan 0.000 0.434 415 R N -1.186 119.270 120.500 -0.074 0.000 2.449 415 R HA 0.092 4.432 4.340 0.000 0.000 0.262 415 R C 0.311 176.537 176.300 -0.125 0.000 1.006 415 R CA -0.181 55.864 56.100 -0.093 0.000 1.104 415 R CB 0.223 30.431 30.300 -0.154 0.000 1.206 415 R HN 0.041 nan 8.270 nan 0.000 0.538 416 S N -0.101 115.544 115.700 -0.091 0.000 2.509 416 S HA 0.172 4.642 4.470 0.000 0.000 0.297 416 S C 0.616 175.188 174.600 -0.047 0.000 1.118 416 S CA -0.683 57.472 58.200 -0.076 0.000 1.074 416 S CB 1.540 64.724 63.200 -0.027 0.000 1.038 416 S HN 0.062 nan 8.310 nan 0.000 0.498 417 E N 1.858 122.041 120.200 -0.029 0.000 2.076 417 E HA 0.046 4.397 4.350 0.000 0.000 0.190 417 E C 0.825 177.417 176.600 -0.013 0.000 0.979 417 E CA 0.802 57.198 56.400 -0.007 0.000 0.807 417 E CB -0.199 29.523 29.700 0.037 0.000 0.761 417 E HN 0.690 nan 8.360 nan 0.000 0.454 418 S N 0.220 115.918 115.700 -0.003 0.000 2.603 418 S HA 0.215 4.685 4.470 0.000 0.000 0.268 418 S C 0.437 175.028 174.600 -0.016 0.000 1.317 418 S CA -0.629 57.574 58.200 0.005 0.000 1.012 418 S CB 0.986 64.203 63.200 0.029 0.000 0.926 418 S HN -0.039 nan 8.310 nan 0.000 0.539 419 N N 0.562 119.251 118.700 -0.019 0.000 2.235 419 N HA 0.176 4.917 4.740 0.000 0.000 0.209 419 N C -0.572 174.868 175.510 -0.117 0.000 1.122 419 N CA 0.013 52.987 53.050 -0.126 0.000 0.845 419 N CB 0.319 38.694 38.487 -0.186 0.000 1.004 419 N HN 0.744 nan 8.380 nan 0.000 0.499 420 E N 1.051 121.288 120.200 0.061 0.000 2.274 420 E HA 0.318 4.668 4.350 0.000 0.000 0.269 420 E C -1.375 175.283 176.600 0.098 0.000 0.891 420 E CA -0.316 56.184 56.400 0.166 0.000 0.784 420 E CB 1.183 31.052 29.700 0.283 0.000 1.225 420 E HN 0.017 nan 8.360 nan 0.000 0.412 421 I N 1.839 122.458 120.570 0.083 0.000 2.934 421 I HA 0.335 4.505 4.170 0.000 0.000 0.306 421 I C -0.030 176.116 176.117 0.047 0.000 1.110 421 I CA -1.032 60.305 61.300 0.062 0.000 1.019 421 I CB 2.282 40.316 38.000 0.058 0.000 1.227 421 I HN 0.513 nan 8.210 nan 0.000 0.434 422 S N 1.079 116.799 115.700 0.032 0.000 2.509 422 S HA 0.203 4.673 4.470 0.000 0.000 0.297 422 S C 0.865 175.467 174.600 0.003 0.000 1.118 422 S CA -0.295 57.918 58.200 0.023 0.000 1.074 422 S CB 1.792 65.007 63.200 0.026 0.000 1.038 422 S HN 0.733 nan 8.310 nan 0.000 0.498 423 S N 1.689 117.394 115.700 0.008 0.000 2.423 423 S HA -0.251 4.219 4.470 0.000 0.000 0.238 423 S C 1.687 176.287 174.600 -0.001 0.000 1.028 423 S CA 1.963 60.166 58.200 0.005 0.000 1.000 423 S CB -0.659 62.551 63.200 0.016 0.000 0.797 423 S HN 0.848 nan 8.310 nan 0.000 0.487 424 K N 0.440 120.843 120.400 0.005 0.000 2.025 424 K HA -0.104 4.216 4.320 0.000 0.000 0.207 424 K C 2.198 178.795 176.600 -0.004 0.000 1.049 424 K CA 1.416 57.708 56.287 0.008 0.000 0.933 424 K CB -0.357 32.154 32.500 0.018 0.000 0.714 424 K HN 0.281 nan 8.250 nan 0.000 0.438 425 E N 1.136 121.332 120.200 -0.007 0.000 2.021 425 E HA -0.203 4.147 4.350 0.000 0.000 0.200 425 E C 2.033 178.576 176.600 -0.095 0.000 1.015 425 E CA 1.713 58.108 56.400 -0.008 0.000 0.824 425 E CB -0.307 29.403 29.700 0.017 0.000 0.762 425 E HN 0.435 nan 8.360 nan 0.000 0.454 426 I N 0.544 120.992 120.570 -0.204 0.000 2.657 426 I HA -0.244 3.927 4.170 0.000 0.000 0.261 426 I C 2.245 178.260 176.117 -0.170 0.000 1.212 426 I CA 0.837 61.972 61.300 -0.274 0.000 1.453 426 I CB -0.244 37.645 38.000 -0.186 0.000 1.092 426 I HN 0.029 nan 8.210 nan 0.000 0.452 427 A N 1.762 124.533 122.820 -0.083 0.000 1.901 427 A HA -0.087 4.233 4.320 0.000 0.000 0.210 427 A C 2.341 179.895 177.584 -0.050 0.000 1.208 427 A CA 0.808 52.819 52.037 -0.043 0.000 0.644 427 A CB -0.296 18.709 19.000 0.009 0.000 0.863 427 A HN 0.409 nan 8.150 nan 0.000 0.454 428 K N -0.640 119.746 120.400 -0.024 0.000 2.032 428 K HA -0.109 4.212 4.320 0.000 0.000 0.209 428 K C 0.271 176.862 176.600 -0.015 0.000 1.048 428 K CA 1.450 57.735 56.287 -0.003 0.000 0.927 428 K CB -0.815 31.696 32.500 0.018 0.000 0.712 428 K HN 0.312 nan 8.250 nan 0.000 0.441 429 C N 3.086 122.377 119.300 -0.015 0.000 2.349 429 C HA 0.438 4.898 4.460 0.000 0.000 0.348 429 C C -0.373 174.540 174.990 -0.127 0.000 1.223 429 C CA 0.023 59.052 59.018 0.019 0.000 1.746 429 C CB -0.800 27.034 27.740 0.156 0.000 2.360 429 C HN 0.690 nan 8.230 nan 0.000 0.533 430 S N 2.440 118.037 115.700 -0.171 0.000 2.711 430 S HA -0.103 4.368 4.470 0.000 0.000 0.856 430 S C -0.158 174.255 174.600 -0.311 0.000 0.760 430 S CA -0.437 57.461 58.200 -0.504 0.000 1.585 430 S CB -0.455 61.666 63.200 -1.799 0.000 1.138 430 S HN 0.767 nan 8.310 nan 0.000 0.365 431 E N 2.673 122.826 120.200 -0.079 0.000 2.445 431 E HA 0.068 4.418 4.350 0.000 0.000 0.204 431 E C 0.728 177.407 176.600 0.131 0.000 1.194 431 E CA 0.207 56.628 56.400 0.035 0.000 0.950 431 E CB -0.407 29.336 29.700 0.072 0.000 0.976 431 E HN 0.685 nan 8.360 nan 0.000 0.519 432 F N 1.502 121.382 119.950 -0.116 0.000 2.703 432 F HA -0.158 4.369 4.527 0.000 0.000 0.324 432 F C 1.467 177.241 175.800 -0.043 0.000 1.174 432 F CA 0.192 58.114 58.000 -0.130 0.000 1.367 432 F CB 0.474 39.345 39.000 -0.216 0.000 1.065 432 F HN -0.206 nan 8.300 nan 0.000 0.633 433 K N 2.687 123.171 120.400 0.139 0.000 2.213 433 K HA 0.231 4.551 4.320 0.000 0.000 0.270 433 K C -1.982 174.717 176.600 0.165 0.000 1.002 433 K CA -1.857 54.520 56.287 0.150 0.000 0.868 433 K CB 1.093 33.718 32.500 0.208 0.000 1.093 433 K HN 0.128 nan 8.250 nan 0.000 0.454 434 P HA -0.207 nan 4.420 nan 0.000 0.217 434 P C 1.133 178.518 177.300 0.141 0.000 1.148 434 P CA 1.143 64.316 63.100 0.122 0.000 0.834 434 P CB 0.021 31.783 31.700 0.104 0.000 0.783 435 Y N -1.108 119.216 120.300 0.038 0.000 2.145 435 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 435 Y C 2.105 177.937 175.900 -0.113 0.000 1.145 435 Y CA 1.484 59.565 58.100 -0.031 0.000 1.148 435 Y CB -1.088 37.361 38.460 -0.017 0.000 0.981 435 Y HN -0.046 nan 8.280 nan 0.000 0.507 436 Y N -0.761 119.410 120.300 -0.215 0.000 2.286 436 Y HA -0.145 4.405 4.550 0.000 0.000 0.293 436 Y C 2.574 178.262 175.900 -0.354 0.000 1.124 436 Y CA 1.238 59.110 58.100 -0.380 0.000 1.178 436 Y CB -0.736 37.484 38.460 -0.399 0.000 1.010 436 Y HN 0.142 nan 8.280 nan 0.000 0.536 437 L N -0.563 120.597 121.223 -0.104 0.000 1.971 437 L HA -0.330 4.010 4.340 0.000 0.000 0.215 437 L C 2.149 178.982 176.870 -0.060 0.000 1.072 437 L CA 2.298 57.105 54.840 -0.055 0.000 0.758 437 L CB -0.641 41.461 42.059 0.072 0.000 0.889 437 L HN 0.247 nan 8.230 nan 0.000 0.433 438 T N -0.794 113.723 114.554 -0.062 0.000 2.708 438 T HA -0.261 4.089 4.350 0.000 0.000 0.266 438 T C 1.822 176.444 174.700 -0.130 0.000 1.037 438 T CA 1.729 63.788 62.100 -0.068 0.000 1.146 438 T CB -0.200 68.642 68.868 -0.042 0.000 0.865 438 T HN 0.290 nan 8.240 nan 0.000 0.435 439 K N 1.010 121.263 120.400 -0.246 0.000 2.103 439 K HA -0.052 4.268 4.320 0.000 0.000 0.207 439 K C 2.420 178.898 176.600 -0.204 0.000 1.048 439 K CA 1.198 57.301 56.287 -0.308 0.000 0.930 439 K CB -0.260 31.889 32.500 -0.585 0.000 0.716 439 K HN 0.307 nan 8.250 nan 0.000 0.444 440 A N 1.111 123.827 122.820 -0.173 0.000 1.872 440 A HA -0.065 4.256 4.320 0.000 0.000 0.214 440 A C 2.079 179.633 177.584 -0.050 0.000 1.187 440 A CA 0.989 52.962 52.037 -0.107 0.000 0.614 440 A CB -0.554 18.374 19.000 -0.120 0.000 0.826 440 A HN 0.282 nan 8.150 nan 0.000 0.442 441 L N -0.876 120.326 121.223 -0.036 0.000 2.042 441 L HA -0.265 4.075 4.340 0.000 0.000 0.210 441 L C 2.883 179.742 176.870 -0.018 0.000 1.076 441 L CA 1.792 56.627 54.840 -0.008 0.000 0.749 441 L CB -0.503 41.556 42.059 -0.001 0.000 0.893 441 L HN 0.449 nan 8.230 nan 0.000 0.432 442 Q N 0.545 120.320 119.800 -0.041 0.000 2.002 442 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 442 Q C 2.209 178.187 176.000 -0.037 0.000 0.988 442 Q CA 1.713 57.491 55.803 -0.042 0.000 0.843 442 Q CB -0.182 28.516 28.738 -0.067 0.000 0.908 442 Q HN 0.091 nan 8.270 nan 0.000 0.420 443 K N -0.399 119.969 120.400 -0.053 0.000 2.107 443 K HA -0.204 4.116 4.320 0.000 0.000 0.211 443 K C 1.856 178.448 176.600 -0.012 0.000 1.049 443 K CA 1.483 57.746 56.287 -0.040 0.000 0.927 443 K CB -0.280 32.189 32.500 -0.051 0.000 0.714 443 K HN 0.206 nan 8.250 nan 0.000 0.452 444 L N 0.885 122.106 121.223 -0.003 0.000 2.131 444 L HA -0.053 4.287 4.340 0.000 0.000 0.206 444 L C 2.393 179.269 176.870 0.011 0.000 1.087 444 L CA 1.403 56.251 54.840 0.013 0.000 0.767 444 L CB -0.607 41.465 42.059 0.022 0.000 0.917 444 L HN 0.108 nan 8.230 nan 0.000 0.441 445 K N 0.366 120.769 120.400 0.005 0.000 2.009 445 K HA -0.236 4.084 4.320 0.000 0.000 0.210 445 K C 1.480 178.084 176.600 0.006 0.000 1.049 445 K CA 2.142 58.434 56.287 0.008 0.000 0.929 445 K CB -0.189 32.314 32.500 0.005 0.000 0.714 445 K HN 0.235 nan 8.250 nan 0.000 0.440 446 D N 0.602 121.001 120.400 -0.001 0.000 2.315 446 D HA -0.120 4.520 4.640 0.000 0.000 0.211 446 D C 0.417 176.720 176.300 0.005 0.000 0.977 446 D CA 0.679 54.679 54.000 -0.001 0.000 0.894 446 D CB 0.059 40.853 40.800 -0.009 0.000 0.910 446 D HN 0.168 nan 8.370 nan 0.000 0.490 447 L N 0.380 121.609 121.223 0.010 0.000 2.325 447 L HA 0.256 4.596 4.340 0.000 0.000 0.279 447 L C -0.250 176.630 176.870 0.017 0.000 1.054 447 L CA -0.886 53.964 54.840 0.016 0.000 0.804 447 L CB 1.057 43.130 42.059 0.024 0.000 1.200 447 L HN -0.354 nan 8.230 nan 0.000 0.436 448 K N 6.166 126.577 120.400 0.017 0.000 2.449 448 K HA 0.095 4.415 4.320 0.000 0.000 0.237 448 K C 0.322 176.931 176.600 0.016 0.000 1.265 448 K CA 0.165 56.462 56.287 0.016 0.000 1.193 448 K CB -0.279 32.231 32.500 0.016 0.000 1.515 448 K HN 0.515 nan 8.250 nan 0.000 0.259 449 L N -2.046 119.186 121.223 0.014 0.000 4.127 449 L HA 0.101 4.442 4.340 0.000 0.000 0.417 449 L C 0.540 177.411 176.870 0.002 0.000 0.966 449 L CA 0.358 55.203 54.840 0.008 0.000 1.651 449 L CB -0.911 41.156 42.059 0.013 0.000 2.127 449 L HN 0.255 nan 8.230 nan 0.000 0.623 450 L N 1.557 122.785 121.223 0.008 0.000 2.551 450 L HA 0.176 4.516 4.340 0.000 0.000 0.228 450 L C 1.055 177.928 176.870 0.005 0.000 1.153 450 L CA 1.704 56.548 54.840 0.007 0.000 0.851 450 L CB -0.274 41.794 42.059 0.016 0.000 0.959 450 L HN 0.764 nan 8.230 nan 0.000 0.451 451 S N 0.353 116.059 115.700 0.010 0.000 3.585 451 S HA -0.254 4.217 4.470 0.000 0.000 0.638 451 S C 0.240 174.876 174.600 0.059 0.000 2.340 451 S CA 0.936 59.153 58.200 0.028 0.000 2.517 451 S CB -0.678 62.517 63.200 -0.007 0.000 0.329 451 S HN 0.793 nan 8.310 nan 0.000 1.795 452 K N 1.138 121.604 120.400 0.110 0.000 2.319 452 K HA 0.475 4.795 4.320 0.000 0.000 0.265 452 K C -0.315 176.354 176.600 0.114 0.000 1.000 452 K CA -0.007 56.345 56.287 0.108 0.000 0.943 452 K CB 0.373 32.947 32.500 0.123 0.000 0.950 452 K HN 0.787 nan 8.250 nan 0.000 0.485 453 K N 0.857 121.302 120.400 0.075 0.000 2.498 453 K HA 0.468 4.788 4.320 0.000 0.000 0.254 453 K C -1.510 175.116 176.600 0.044 0.000 0.933 453 K CA -1.021 55.304 56.287 0.064 0.000 0.806 453 K CB 1.995 34.520 32.500 0.042 0.000 1.301 453 K HN 0.914 nan 8.250 nan 0.000 0.432 454 R N 0.654 121.175 120.500 0.036 0.000 2.644 454 R HA 0.321 4.661 4.340 0.000 0.000 0.257 454 R C -1.376 174.932 176.300 0.014 0.000 1.082 454 R CA -0.875 55.236 56.100 0.019 0.000 0.927 454 R CB 1.152 31.458 30.300 0.010 0.000 1.258 454 R HN 0.656 nan 8.270 nan 0.000 0.459 455 S N 3.041 118.746 115.700 0.009 0.000 3.116 455 S HA -0.144 4.327 4.470 0.000 0.000 0.373 455 S C 1.012 175.615 174.600 0.006 0.000 1.193 455 S CA -0.039 58.165 58.200 0.007 0.000 0.972 455 S CB -0.016 63.186 63.200 0.003 0.000 0.671 455 S HN 0.437 nan 8.310 nan 0.000 0.488 456 L N 1.679 122.907 121.223 0.009 0.000 2.348 456 L HA 0.036 4.377 4.340 0.000 0.000 0.200 456 L C 1.510 178.382 176.870 0.003 0.000 1.154 456 L CA 0.750 55.595 54.840 0.008 0.000 0.856 456 L CB 0.002 42.068 42.059 0.011 0.000 1.297 456 L HN 0.850 nan 8.230 nan 0.000 0.550 457 Q N -0.287 119.514 119.800 0.002 0.000 2.385 457 Q HA -0.020 4.320 4.340 0.000 0.000 0.195 457 Q C 1.525 177.526 176.000 0.002 0.000 0.977 457 Q CA 1.501 57.303 55.803 -0.001 0.000 0.856 457 Q CB -0.181 28.555 28.738 -0.002 0.000 0.986 457 Q HN 0.684 nan 8.270 nan 0.000 0.558 458 D N 0.836 121.239 120.400 0.005 0.000 2.239 458 D HA -0.100 4.541 4.640 0.000 0.000 0.202 458 D C -0.007 176.298 176.300 0.007 0.000 0.993 458 D CA 1.436 55.440 54.000 0.006 0.000 0.874 458 D CB -0.010 40.796 40.800 0.009 0.000 0.922 458 D HN 0.266 nan 8.370 nan 0.000 0.464 459 E N -0.688 119.517 120.200 0.008 0.000 8.961 459 E HA -0.321 4.030 4.350 0.000 0.000 0.470 459 E C -0.029 176.577 176.600 0.011 0.000 1.290 459 E CA 0.885 57.291 56.400 0.009 0.000 2.247 459 E CB -0.304 29.400 29.700 0.007 0.000 1.017 459 E HN 0.211 nan 8.360 nan 0.000 0.265 460 R N -0.151 120.357 120.500 0.012 0.000 3.762 460 R HA -0.154 4.186 4.340 0.000 0.000 0.328 460 R C -0.738 175.572 176.300 0.017 0.000 1.164 460 R CA 1.396 57.505 56.100 0.015 0.000 0.861 460 R CB -2.140 28.169 30.300 0.015 0.000 1.408 460 R HN 0.629 nan 8.270 nan 0.000 0.502 461 T N -0.648 113.916 114.554 0.016 0.000 4.713 461 T HA 0.083 4.433 4.350 0.000 0.000 0.291 461 T C -0.312 174.399 174.700 0.018 0.000 0.916 461 T CA 0.115 62.226 62.100 0.018 0.000 0.980 461 T CB 0.565 69.444 68.868 0.018 0.000 0.915 461 T HN 0.096 nan 8.240 nan 0.000 0.429 462 V N 2.005 121.930 119.914 0.017 0.000 3.099 462 V HA -0.176 3.945 4.120 0.000 0.000 0.272 462 V C 0.728 176.837 176.094 0.026 0.000 1.559 462 V CA 0.612 62.924 62.300 0.019 0.000 1.518 462 V CB -0.199 31.635 31.823 0.018 0.000 0.834 462 V HN 0.525 nan 8.190 nan 0.000 0.466 463 I N 6.420 127.009 120.570 0.032 0.000 2.395 463 I HA 0.294 4.464 4.170 0.000 0.000 0.289 463 I C 0.071 176.229 176.117 0.069 0.000 1.023 463 I CA 0.478 61.806 61.300 0.047 0.000 1.350 463 I CB 1.541 39.567 38.000 0.045 0.000 1.409 463 I HN 0.376 nan 8.210 nan 0.000 0.507 464 V N 8.373 128.334 119.914 0.077 0.000 2.370 464 V HA 0.279 4.399 4.120 0.000 0.000 0.279 464 V C -0.740 175.436 176.094 0.138 0.000 1.029 464 V CA -0.724 61.627 62.300 0.085 0.000 0.870 464 V CB 0.909 32.760 31.823 0.047 0.000 0.984 464 V HN 0.509 nan 8.190 nan 0.000 0.451 465 Y N 4.574 124.879 120.300 0.008 0.000 2.429 465 Y HA 0.751 5.301 4.550 0.000 0.000 0.342 465 Y C -0.529 175.375 175.900 0.008 0.000 1.004 465 Y CA -0.874 57.230 58.100 0.007 0.000 1.075 465 Y CB 2.072 40.534 38.460 0.004 0.000 1.214 465 Y HN 0.397 nan 8.280 nan 0.000 0.455 466 V N 5.371 124.859 119.914 -0.710 0.000 2.588 466 V HA 0.343 4.463 4.120 0.000 0.000 0.304 466 V C 0.180 175.873 176.094 -0.668 0.000 1.042 466 V CA -0.824 61.196 62.300 -0.467 0.000 0.877 466 V CB 1.608 33.275 31.823 -0.260 0.000 0.996 466 V HN 0.991 nan 8.190 nan 0.000 0.425 467 T N 2.192 116.546 114.554 -0.333 0.000 4.483 467 T HA -0.050 4.301 4.350 0.000 0.000 0.446 467 T C 0.823 175.422 174.700 -0.167 0.000 1.072 467 T CA 0.913 62.901 62.100 -0.187 0.000 1.041 467 T CB 0.275 69.115 68.868 -0.047 0.000 1.422 467 T HN 0.890 nan 8.240 nan 0.000 0.476 468 D N -0.930 119.425 120.400 -0.075 0.000 2.482 468 D HA 0.075 4.715 4.640 0.000 0.000 0.251 468 D C 2.199 178.471 176.300 -0.046 0.000 1.073 468 D CA 0.689 54.653 54.000 -0.061 0.000 0.892 468 D CB 0.045 40.827 40.800 -0.029 0.000 1.202 468 D HN 0.595 nan 8.370 nan 0.000 0.496 469 T N -2.153 112.382 114.554 -0.032 0.000 3.067 469 T HA 0.029 4.379 4.350 0.000 0.000 0.257 469 T C 1.751 176.435 174.700 -0.026 0.000 1.105 469 T CA 0.528 62.616 62.100 -0.021 0.000 1.104 469 T CB 0.237 69.101 68.868 -0.007 0.000 0.925 469 T HN -0.122 nan 8.240 nan 0.000 0.498 470 Q N 1.609 121.383 119.800 -0.042 0.000 2.020 470 Q HA 0.175 4.515 4.340 0.000 0.000 0.198 470 Q C 2.249 178.219 176.000 -0.050 0.000 0.974 470 Q CA 1.417 57.193 55.803 -0.046 0.000 0.829 470 Q CB -0.216 28.477 28.738 -0.074 0.000 0.894 470 Q HN 0.546 nan 8.270 nan 0.000 0.433 471 K N -0.835 119.522 120.400 -0.071 0.000 2.442 471 K HA -0.060 4.260 4.320 0.000 0.000 0.198 471 K C 1.463 178.036 176.600 -0.045 0.000 1.044 471 K CA 0.879 57.127 56.287 -0.065 0.000 0.948 471 K CB -0.047 32.402 32.500 -0.085 0.000 0.762 471 K HN 0.265 nan 8.250 nan 0.000 0.472 472 A N 0.709 123.507 122.820 -0.037 0.000 1.975 472 A HA -0.029 4.291 4.320 0.000 0.000 0.215 472 A C 1.559 179.134 177.584 -0.015 0.000 1.170 472 A CA 0.819 52.841 52.037 -0.024 0.000 0.656 472 A CB -0.127 18.861 19.000 -0.020 0.000 0.821 472 A HN 0.274 nan 8.150 nan 0.000 0.449 473 N N 0.054 118.746 118.700 -0.013 0.000 2.376 473 N HA 0.058 4.798 4.740 0.000 0.000 0.177 473 N C 1.549 177.055 175.510 -0.006 0.000 1.024 473 N CA 0.862 53.910 53.050 -0.003 0.000 0.893 473 N CB -0.133 38.355 38.487 0.002 0.000 0.980 473 N HN 0.515 nan 8.380 nan 0.000 0.439 474 I N 0.888 121.448 120.570 -0.015 0.000 2.439 474 I HA -0.228 3.942 4.170 0.000 0.000 0.251 474 I C 2.534 178.636 176.117 -0.025 0.000 1.139 474 I CA 0.864 62.153 61.300 -0.018 0.000 1.438 474 I CB -0.064 37.924 38.000 -0.020 0.000 1.085 474 I HN 0.046 nan 8.210 nan 0.000 0.427 475 Q N 1.916 121.703 119.800 -0.023 0.000 2.016 475 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 475 Q C 2.063 178.051 176.000 -0.020 0.000 0.978 475 Q CA 1.751 57.542 55.803 -0.021 0.000 0.833 475 Q CB -0.111 28.618 28.738 -0.015 0.000 0.895 475 Q HN 0.261 nan 8.270 nan 0.000 0.427 476 K N -0.154 120.240 120.400 -0.010 0.000 2.281 476 K HA -0.159 4.161 4.320 0.000 0.000 0.203 476 K C 1.940 178.535 176.600 -0.008 0.000 1.046 476 K CA 1.158 57.445 56.287 -0.000 0.000 0.938 476 K CB -0.198 32.309 32.500 0.012 0.000 0.737 476 K HN 0.243 nan 8.250 nan 0.000 0.458 477 L N 0.834 122.039 121.223 -0.030 0.000 2.127 477 L HA 0.004 4.344 4.340 0.000 0.000 0.203 477 L C 1.918 178.681 176.870 -0.179 0.000 1.080 477 L CA 1.137 55.928 54.840 -0.081 0.000 0.768 477 L CB -0.070 41.950 42.059 -0.065 0.000 0.924 477 L HN 0.041 nan 8.230 nan 0.000 0.444 478 I N -0.873 119.625 120.570 -0.121 0.000 2.179 478 I HA -0.295 3.875 4.170 0.000 0.000 0.242 478 I C 2.357 178.409 176.117 -0.108 0.000 1.088 478 I CA 1.456 62.681 61.300 -0.125 0.000 1.357 478 I CB -0.339 37.617 38.000 -0.074 0.000 1.051 478 I HN 0.219 nan 8.210 nan 0.000 0.409 479 S N -0.041 115.622 115.700 -0.062 0.000 2.400 479 S HA -0.256 4.215 4.470 0.000 0.000 0.232 479 S C 1.846 176.434 174.600 -0.020 0.000 1.025 479 S CA 1.458 59.640 58.200 -0.030 0.000 0.993 479 S CB -0.266 62.929 63.200 -0.008 0.000 0.808 479 S HN 0.435 nan 8.310 nan 0.000 0.478 480 E N 0.719 120.890 120.200 -0.047 0.000 2.016 480 E HA -0.128 4.222 4.350 0.000 0.000 0.190 480 E C 1.634 178.180 176.600 -0.091 0.000 0.985 480 E CA 1.134 57.532 56.400 -0.003 0.000 0.802 480 E CB -0.092 29.632 29.700 0.040 0.000 0.762 480 E HN 0.456 nan 8.360 nan 0.000 0.448 481 L N -0.157 120.789 121.223 -0.461 0.000 2.610 481 L HA 0.163 4.503 4.340 0.000 0.000 0.232 481 L C 1.578 178.384 176.870 -0.107 0.000 1.149 481 L CA 1.185 55.660 54.840 -0.608 0.000 0.872 481 L CB -0.461 40.973 42.059 -1.041 0.000 0.992 481 L HN 0.044 nan 8.230 nan 0.000 0.447 482 E N 0.382 120.557 120.200 -0.041 0.000 2.478 482 E HA -0.072 4.278 4.350 0.000 0.000 0.194 482 E C 1.556 178.217 176.600 0.102 0.000 1.045 482 E CA 0.140 56.547 56.400 0.012 0.000 0.868 482 E CB 0.168 29.843 29.700 -0.042 0.000 0.885 482 E HN 0.676 nan 8.360 nan 0.000 0.505 483 E N -0.565 119.759 120.200 0.205 0.000 2.285 483 E HA -0.127 4.223 4.350 0.000 0.000 0.194 483 E C 0.618 177.396 176.600 0.297 0.000 0.997 483 E CA 0.401 56.941 56.400 0.234 0.000 0.845 483 E CB 0.135 29.997 29.700 0.271 0.000 0.782 483 E HN 0.374 nan 8.360 nan 0.000 0.491 484 Y N 0.106 120.463 120.300 0.094 0.000 2.578 484 Y HA 0.029 4.580 4.550 0.000 0.000 0.297 484 Y C 1.778 177.747 175.900 0.114 0.000 1.176 484 Y CA 0.301 58.466 58.100 0.108 0.000 1.315 484 Y CB -0.169 38.370 38.460 0.132 0.000 1.031 484 Y HN 0.166 nan 8.280 nan 0.000 0.524 485 I N -3.813 116.880 120.570 0.205 0.000 5.046 485 I HA 0.120 4.290 4.170 0.000 0.000 0.341 485 I C 1.598 177.714 176.117 -0.002 0.000 1.257 485 I CA -0.023 61.321 61.300 0.074 0.000 1.421 485 I CB -0.018 37.970 38.000 -0.021 0.000 1.495 485 I HN -0.125 nan 8.210 nan 0.000 0.518 486 K N 2.215 122.619 120.400 0.007 0.000 2.439 486 K HA 0.160 4.480 4.320 0.000 0.000 0.197 486 K C 0.175 176.756 176.600 -0.031 0.000 1.041 486 K CA 0.674 56.944 56.287 -0.028 0.000 0.970 486 K CB -0.423 32.064 32.500 -0.023 0.000 0.773 486 K HN 0.588 nan 8.250 nan 0.000 0.479 487 N N 0.000 118.691 118.700 -0.016 0.000 1.763 487 N HA 0.000 4.740 4.740 0.000 0.000 0.220 487 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 487 N CB 0.000 38.466 38.487 -0.036 0.000 1.341 487 N HN 0.000 nan 8.380 nan 0.000 0.667