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 1jb9_1_A DATA FIRST_RESID 6 DATA SEQUENCE SRSKVSVAPL HLESAKEPPL NTYKPKEPFT ATIVSVESLV GPKAPGETcH DATA SEQUENCE IVIDHGGNVP YWEGQSYGVI PPGENPKKPG APQNVRLYSI ASTRYGDNFD DATA SEQUENCE GRTGSLCVRR AVYYDPETGK EDPSKNGVCS NFLcNSKPGD KIQLTGPSGK DATA SEQUENCE IMLLPEEDPN ATHIMIATGT GVAPFRGYLR RMFMEDVPNY RFGGLAWLFL DATA SEQUENCE GVANSDSLLY DEEFTSYLKQ YPDNFRYDKA LSREQKXXXX GKMYVQDKIE DATA SEQUENCE EYSDEIFKLL DGGAHIYFCG LKGMMPGIQD TLKKVAERRG ESWDQKLAQL DATA SEQUENCE KKNKQWHVEV Y 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.582 174.600 -0.030 0.000 1.055 6 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 6 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 7 R N 0.653 121.135 120.500 -0.031 0.000 2.527 7 R HA 0.569 4.908 4.340 -0.000 0.000 0.243 7 R C 1.135 177.419 176.300 -0.026 0.000 1.206 7 R CA -0.184 55.901 56.100 -0.026 0.000 1.134 7 R CB 0.136 30.425 30.300 -0.018 0.000 1.347 7 R HN 0.296 nan 8.270 nan 0.000 0.580 8 S N -0.664 115.029 115.700 -0.012 0.000 2.436 8 S HA 0.057 4.526 4.470 -0.000 0.000 0.228 8 S C 0.088 174.698 174.600 0.017 0.000 1.014 8 S CA 0.537 58.738 58.200 0.001 0.000 0.950 8 S CB -0.024 63.179 63.200 0.006 0.000 0.784 8 S HN 0.455 nan 8.310 nan 0.000 0.504 9 K N 1.663 122.074 120.400 0.019 0.000 2.350 9 K HA 0.253 4.573 4.320 -0.000 0.000 0.279 9 K C -0.742 175.806 176.600 -0.087 0.000 1.027 9 K CA -0.296 55.993 56.287 0.003 0.000 0.969 9 K CB 1.255 33.766 32.500 0.018 0.000 0.954 9 K HN 0.002 nan 8.250 nan 0.000 0.474 10 V N 2.924 122.742 119.914 -0.161 0.000 2.583 10 V HA 0.016 4.135 4.120 -0.000 0.000 0.287 10 V C 0.212 176.108 176.094 -0.330 0.000 1.051 10 V CA -0.319 61.778 62.300 -0.338 0.000 1.010 10 V CB 1.444 32.864 31.823 -0.671 0.000 0.988 10 V HN 0.772 nan 8.190 nan 0.000 0.478 11 S N 3.597 119.123 115.700 -0.290 0.000 2.549 11 S HA 0.409 4.879 4.470 -0.000 0.000 0.283 11 S C -0.075 174.369 174.600 -0.261 0.000 1.320 11 S CA -0.482 57.580 58.200 -0.229 0.000 1.058 11 S CB 1.016 64.121 63.200 -0.157 0.000 0.882 11 S HN 0.781 nan 8.310 nan 0.000 0.498 12 V N -0.328 119.413 119.914 -0.287 0.000 3.001 12 V HA 1.066 5.186 4.120 -0.000 0.000 0.314 12 V C -0.260 175.642 176.094 -0.320 0.000 1.099 12 V CA -1.065 61.023 62.300 -0.354 0.000 0.989 12 V CB 1.393 32.685 31.823 -0.885 0.000 1.040 12 V HN 1.012 nan 8.190 nan 0.000 0.434 13 A N 2.970 125.709 122.820 -0.136 0.000 2.606 13 A HA 1.018 5.338 4.320 -0.000 0.000 0.293 13 A C -3.264 174.407 177.584 0.146 0.000 1.082 13 A CA -1.524 50.503 52.037 -0.016 0.000 0.685 13 A CB 2.197 21.198 19.000 0.003 0.000 1.284 13 A HN 0.754 nan 8.150 nan 0.000 0.408 14 P HA 0.401 nan 4.420 nan 0.000 0.294 14 P C 0.300 177.558 177.300 -0.069 0.000 1.294 14 P CA -0.407 62.649 63.100 -0.074 0.000 0.827 14 P CB 1.227 32.763 31.700 -0.275 0.000 0.992 15 L N 2.115 123.334 121.223 -0.008 0.000 2.450 15 L HA -0.154 4.186 4.340 -0.000 0.000 0.224 15 L C 2.450 179.352 176.870 0.053 0.000 1.149 15 L CA 0.770 55.641 54.840 0.052 0.000 0.816 15 L CB -0.958 41.119 42.059 0.030 0.000 0.932 15 L HN 0.606 nan 8.230 nan 0.000 0.449 16 H N -0.842 118.279 119.070 0.086 0.000 2.545 16 H HA -0.104 4.452 4.556 -0.000 0.000 0.282 16 H C 1.904 177.263 175.328 0.051 0.000 1.020 16 H CA 0.542 56.625 56.048 0.059 0.000 1.243 16 H CB -0.243 29.547 29.762 0.047 0.000 1.377 16 H HN 0.410 nan 8.280 nan 0.000 0.581 17 L N 0.956 122.107 121.223 -0.119 0.000 2.456 17 L HA -0.092 4.247 4.340 -0.000 0.000 0.224 17 L C 1.792 178.631 176.870 -0.053 0.000 1.148 17 L CA 0.694 55.477 54.840 -0.095 0.000 0.825 17 L CB -0.118 41.749 42.059 -0.320 0.000 0.937 17 L HN 0.246 nan 8.230 nan 0.000 0.450 18 E N -0.649 119.551 120.200 0.000 0.000 2.478 18 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 18 E C 2.006 178.610 176.600 0.006 0.000 1.045 18 E CA 0.305 56.682 56.400 -0.037 0.000 0.868 18 E CB 0.300 29.999 29.700 -0.002 0.000 0.885 18 E HN 0.368 nan 8.360 nan 0.000 0.505 19 S N 0.898 116.641 115.700 0.073 0.000 2.470 19 S HA 0.114 4.584 4.470 -0.000 0.000 0.225 19 S C 1.143 175.814 174.600 0.118 0.000 1.006 19 S CA 0.200 58.454 58.200 0.089 0.000 0.934 19 S CB 0.146 63.409 63.200 0.106 0.000 0.778 19 S HN 0.283 nan 8.310 nan 0.000 0.517 20 A N 1.935 124.860 122.820 0.175 0.000 2.498 20 A HA 0.245 4.565 4.320 -0.000 0.000 0.239 20 A C 1.188 178.958 177.584 0.310 0.000 1.068 20 A CA -0.014 52.163 52.037 0.234 0.000 0.766 20 A CB 0.300 19.491 19.000 0.319 0.000 1.003 20 A HN 0.019 nan 8.150 nan 0.000 0.497 21 K N 0.501 121.027 120.400 0.210 0.000 2.323 21 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 21 K C 0.299 177.038 176.600 0.231 0.000 1.043 21 K CA 1.066 57.480 56.287 0.211 0.000 0.997 21 K CB 0.200 32.767 32.500 0.110 0.000 0.807 21 K HN 0.954 nan 8.250 nan 0.000 0.497 22 E N 0.545 120.778 120.200 0.054 0.000 2.369 22 E HA 0.419 4.769 4.350 -0.000 0.000 0.270 22 E C -2.772 173.347 176.600 -0.802 0.000 0.909 22 E CA -2.406 53.846 56.400 -0.246 0.000 0.775 22 E CB 1.689 31.286 29.700 -0.171 0.000 1.270 22 E HN -0.247 nan 8.360 nan 0.000 0.445 23 P HA 0.255 nan 4.420 nan 0.000 0.277 23 P C -2.500 174.353 177.300 -0.744 0.000 1.240 23 P CA -1.604 60.472 63.100 -1.706 0.000 0.798 23 P CB -0.089 30.800 31.700 -1.352 0.000 0.979 24 P HA 0.284 nan 4.420 nan 0.000 0.271 24 P C -0.624 176.550 177.300 -0.209 0.000 1.216 24 P CA 0.398 63.334 63.100 -0.273 0.000 0.776 24 P CB 0.436 32.036 31.700 -0.166 0.000 0.881 25 L N 3.095 124.233 121.223 -0.142 0.000 2.470 25 L HA 0.324 4.664 4.340 -0.000 0.000 0.268 25 L C 0.067 176.902 176.870 -0.059 0.000 0.964 25 L CA -0.704 54.080 54.840 -0.095 0.000 0.839 25 L CB 1.555 43.556 42.059 -0.098 0.000 1.276 25 L HN 0.434 nan 8.230 nan 0.000 0.403 26 N N 0.503 119.190 118.700 -0.021 0.000 2.721 26 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 26 N C 0.781 176.266 175.510 -0.042 0.000 1.072 26 N CA 0.839 53.883 53.050 -0.010 0.000 0.710 26 N CB -0.754 37.720 38.487 -0.023 0.000 0.993 26 N HN 0.749 nan 8.380 nan 0.000 0.547 27 T N -1.325 113.204 114.554 -0.042 0.000 2.746 27 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 27 T C 0.444 174.935 174.700 -0.349 0.000 1.039 27 T CA 1.408 63.411 62.100 -0.162 0.000 1.142 27 T CB -0.091 68.733 68.868 -0.073 0.000 0.866 27 T HN 0.350 nan 8.240 nan 0.000 0.444 28 Y N 0.620 120.928 120.300 0.014 0.000 2.429 28 Y HA 0.565 5.114 4.550 -0.000 0.000 0.342 28 Y C 0.183 176.099 175.900 0.027 0.000 1.004 28 Y CA -1.111 57.010 58.100 0.036 0.000 1.075 28 Y CB 1.566 40.066 38.460 0.067 0.000 1.214 28 Y HN -0.168 nan 8.280 nan 0.000 0.455 29 K N 3.171 123.658 120.400 0.145 0.000 2.350 29 K HA 0.396 4.716 4.320 -0.000 0.000 0.241 29 K C -2.124 174.530 176.600 0.088 0.000 0.994 29 K CA -1.992 54.345 56.287 0.083 0.000 0.839 29 K CB 1.548 34.068 32.500 0.033 0.000 1.244 29 K HN 0.202 nan 8.250 nan 0.000 0.443 30 P HA -0.250 nan 4.420 nan 0.000 0.217 30 P C 0.762 178.082 177.300 0.033 0.000 1.148 30 P CA 1.324 64.448 63.100 0.039 0.000 0.828 30 P CB 0.291 32.004 31.700 0.021 0.000 0.783 31 K N -0.210 120.209 120.400 0.032 0.000 2.288 31 K HA -0.072 4.247 4.320 -0.000 0.000 0.201 31 K C 0.401 177.024 176.600 0.038 0.000 1.048 31 K CA 1.035 57.336 56.287 0.024 0.000 0.956 31 K CB 0.217 32.727 32.500 0.017 0.000 0.746 31 K HN 0.151 nan 8.250 nan 0.000 0.461 32 E N 1.406 121.648 120.200 0.071 0.000 3.074 32 E HA 0.221 4.571 4.350 -0.000 0.000 0.287 32 E C -2.639 174.074 176.600 0.187 0.000 1.194 32 E CA -1.767 54.693 56.400 0.100 0.000 0.836 32 E CB 1.692 31.450 29.700 0.096 0.000 1.468 32 E HN 0.105 nan 8.360 nan 0.000 0.383 33 P HA 0.105 nan 4.420 nan 0.000 0.274 33 P C -0.499 176.833 177.300 0.052 0.000 1.246 33 P CA -0.336 62.836 63.100 0.120 0.000 0.795 33 P CB 0.542 32.256 31.700 0.023 0.000 1.006 34 F N 0.510 120.246 119.950 -0.356 0.000 2.394 34 F HA 0.301 4.828 4.527 -0.001 0.000 0.340 34 F C 0.054 175.678 175.800 -0.293 0.000 1.105 34 F CA 0.020 57.673 58.000 -0.579 0.000 1.124 34 F CB 0.718 39.017 39.000 -1.167 0.000 1.145 34 F HN 0.050 nan 8.300 nan 0.000 0.505 35 T N 6.705 120.639 114.554 -1.034 0.000 2.747 35 T HA 0.626 4.976 4.350 -0.000 0.000 0.301 35 T C 0.088 174.335 174.700 -0.754 0.000 0.952 35 T CA -0.296 61.417 62.100 -0.644 0.000 0.983 35 T CB 0.214 68.815 68.868 -0.444 0.000 0.930 35 T HN 0.753 nan 8.240 nan 0.000 0.494 36 A N 3.521 126.180 122.820 -0.269 0.000 2.256 36 A HA 0.823 5.142 4.320 -0.000 0.000 0.318 36 A C 0.339 177.901 177.584 -0.037 0.000 1.103 36 A CA -0.665 51.372 52.037 0.001 0.000 0.860 36 A CB 0.772 19.862 19.000 0.150 0.000 1.182 36 A HN 0.625 nan 8.150 nan 0.000 0.501 37 T N 1.546 116.105 114.554 0.009 0.000 2.841 37 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 37 T C -0.172 174.516 174.700 -0.019 0.000 1.000 37 T CA -0.283 61.806 62.100 -0.019 0.000 0.977 37 T CB 0.795 69.654 68.868 -0.015 0.000 0.979 37 T HN 0.404 nan 8.240 nan 0.000 0.446 38 I N 3.711 124.254 120.570 -0.045 0.000 2.496 38 I HA 0.091 4.261 4.170 -0.000 0.000 0.285 38 I C 1.259 177.351 176.117 -0.042 0.000 1.080 38 I CA 0.236 61.501 61.300 -0.060 0.000 1.404 38 I CB 1.129 39.071 38.000 -0.098 0.000 1.403 38 I HN 0.481 nan 8.210 nan 0.000 0.539 39 V N 4.673 124.567 119.914 -0.034 0.000 2.672 39 V HA 0.033 4.153 4.120 -0.000 0.000 0.242 39 V C 0.757 176.837 176.094 -0.023 0.000 1.059 39 V CA 1.004 63.291 62.300 -0.022 0.000 1.081 39 V CB 0.310 32.126 31.823 -0.012 0.000 0.752 39 V HN 0.926 nan 8.190 nan 0.000 0.472 40 S N -1.412 114.271 115.700 -0.028 0.000 2.565 40 S HA 0.741 5.211 4.470 -0.000 0.000 0.269 40 S C -1.390 173.191 174.600 -0.032 0.000 1.153 40 S CA -0.619 57.570 58.200 -0.019 0.000 0.835 40 S CB 2.410 65.616 63.200 0.010 0.000 1.122 40 S HN -0.046 nan 8.310 nan 0.000 0.462 41 V N 1.853 121.752 119.914 -0.025 0.000 2.668 41 V HA 0.685 4.805 4.120 -0.000 0.000 0.304 41 V C -0.961 175.132 176.094 -0.001 0.000 1.071 41 V CA -0.496 61.784 62.300 -0.032 0.000 0.894 41 V CB 1.496 33.276 31.823 -0.072 0.000 1.008 41 V HN 1.086 nan 8.190 nan 0.000 0.425 42 E N 2.263 122.482 120.200 0.031 0.000 2.356 42 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 42 E C -0.965 175.649 176.600 0.024 0.000 0.904 42 E CA -0.735 55.681 56.400 0.027 0.000 0.757 42 E CB 2.225 31.948 29.700 0.038 0.000 1.232 42 E HN 0.437 nan 8.360 nan 0.000 0.442 43 S N 1.814 117.514 115.700 0.001 0.000 2.548 43 S HA 0.210 4.679 4.470 -0.000 0.000 0.277 43 S C 0.534 175.116 174.600 -0.030 0.000 1.315 43 S CA -0.541 57.654 58.200 -0.008 0.000 1.050 43 S CB 0.297 63.492 63.200 -0.009 0.000 0.918 43 S HN 0.604 nan 8.310 nan 0.000 0.497 44 L N 4.486 125.677 121.223 -0.053 0.000 2.585 44 L HA 0.257 4.596 4.340 -0.000 0.000 0.226 44 L C 0.201 177.011 176.870 -0.100 0.000 1.113 44 L CA -0.192 54.575 54.840 -0.122 0.000 0.876 44 L CB 0.444 42.363 42.059 -0.233 0.000 1.072 44 L HN 0.612 nan 8.230 nan 0.000 0.468 45 V N -3.684 116.199 119.914 -0.053 0.000 3.019 45 V HA 0.883 5.003 4.120 -0.000 0.000 0.317 45 V C 0.376 176.460 176.094 -0.016 0.000 1.094 45 V CA -0.654 61.628 62.300 -0.031 0.000 1.000 45 V CB 1.201 33.017 31.823 -0.010 0.000 1.060 45 V HN -0.007 nan 8.190 nan 0.000 0.443 46 G N 0.373 109.168 108.800 -0.008 0.000 2.522 46 G HA2 0.570 4.529 3.960 -0.000 0.000 0.304 46 G HA3 0.570 4.529 3.960 -0.000 0.000 0.304 46 G C -1.173 173.729 174.900 0.003 0.000 1.210 46 G CA -0.940 44.159 45.100 -0.003 0.000 0.960 46 G HN 0.696 nan 8.290 nan 0.000 0.497 47 P HA -0.184 nan 4.420 nan 0.000 0.218 47 P C 0.973 178.278 177.300 0.007 0.000 1.152 47 P CA 1.485 64.589 63.100 0.006 0.000 0.857 47 P CB 0.223 31.925 31.700 0.004 0.000 0.787 48 K N -0.669 119.734 120.400 0.006 0.000 2.487 48 K HA 0.268 4.588 4.320 -0.000 0.000 0.192 48 K C 1.155 177.761 176.600 0.010 0.000 1.027 48 K CA -0.123 56.167 56.287 0.006 0.000 1.054 48 K CB -0.046 32.456 32.500 0.004 0.000 0.824 48 K HN 0.123 nan 8.250 nan 0.000 0.510 49 A N 2.270 125.099 122.820 0.015 0.000 2.445 49 A HA 0.131 4.451 4.320 -0.000 0.000 0.242 49 A C -1.467 176.133 177.584 0.027 0.000 1.075 49 A CA -1.083 50.968 52.037 0.024 0.000 0.777 49 A CB 0.018 19.034 19.000 0.026 0.000 1.013 49 A HN -0.002 nan 8.150 nan 0.000 0.493 50 P HA 0.081 nan 4.420 nan 0.000 0.225 50 P C 0.602 177.938 177.300 0.060 0.000 1.148 50 P CA 1.658 64.778 63.100 0.034 0.000 0.779 50 P CB 0.059 31.784 31.700 0.042 0.000 0.780 51 G N -0.938 107.902 108.800 0.067 0.000 2.547 51 G HA2 0.236 4.195 3.960 -0.000 0.000 0.291 51 G HA3 0.236 4.195 3.960 -0.000 0.000 0.291 51 G C -1.983 172.956 174.900 0.065 0.000 1.471 51 G CA -0.599 44.553 45.100 0.086 0.000 0.798 51 G HN 0.003 nan 8.290 nan 0.000 0.504 52 E N -0.312 119.925 120.200 0.062 0.000 2.331 52 E HA 0.573 4.923 4.350 -0.000 0.000 0.272 52 E C -0.728 175.897 176.600 0.042 0.000 1.036 52 E CA -0.197 56.228 56.400 0.041 0.000 0.864 52 E CB 0.947 30.665 29.700 0.030 0.000 1.035 52 E HN 0.252 nan 8.360 nan 0.000 0.408 53 T N 4.114 118.685 114.554 0.027 0.000 2.841 53 T HA 0.344 4.694 4.350 -0.000 0.000 0.285 53 T C -0.636 174.070 174.700 0.009 0.000 0.991 53 T CA -0.682 61.435 62.100 0.029 0.000 0.966 53 T CB 0.397 69.282 68.868 0.028 0.000 0.962 53 T HN 0.665 nan 8.240 nan 0.000 0.438 54 c N 2.689 121.298 118.600 0.015 0.000 2.454 54 c HA 0.825 5.395 4.570 -0.000 0.000 0.336 54 c C -0.224 173.903 174.090 0.062 0.000 1.189 54 c CA -0.987 55.352 56.329 0.017 0.000 1.877 54 c CB 0.211 42.712 42.510 -0.015 0.000 2.348 54 c HN 1.009 nan 8.230 nan 0.000 0.508 55 H N 0.956 120.015 119.070 -0.019 0.000 2.504 55 H HA 0.751 5.306 4.556 -0.001 0.000 0.322 55 H C -0.832 174.493 175.328 -0.005 0.000 1.055 55 H CA -0.485 55.581 56.048 0.030 0.000 1.231 55 H CB 0.654 30.464 29.762 0.080 0.000 1.417 55 H HN 0.745 nan 8.280 nan 0.000 0.472 56 I N 5.928 126.303 120.570 -0.326 0.000 2.406 56 I HA 0.261 4.430 4.170 -0.000 0.000 0.290 56 I C -0.751 175.198 176.117 -0.280 0.000 0.999 56 I CA -1.057 60.099 61.300 -0.239 0.000 1.124 56 I CB 1.954 39.828 38.000 -0.211 0.000 1.289 56 I HN 0.313 nan 8.210 nan 0.000 0.441 57 V N 7.375 127.195 119.914 -0.157 0.000 2.398 57 V HA 0.476 4.596 4.120 -0.000 0.000 0.286 57 V C -0.017 176.050 176.094 -0.046 0.000 1.026 57 V CA -0.401 61.843 62.300 -0.094 0.000 0.868 57 V CB 1.677 33.482 31.823 -0.029 0.000 0.982 57 V HN 0.474 nan 8.190 nan 0.000 0.443 58 I N 3.598 124.168 120.570 -0.000 0.000 2.433 58 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 58 I C -0.499 175.668 176.117 0.083 0.000 1.001 58 I CA -0.526 60.791 61.300 0.028 0.000 1.119 58 I CB 1.995 40.017 38.000 0.038 0.000 1.289 58 I HN 0.493 nan 8.210 nan 0.000 0.438 59 D N 4.868 125.300 120.400 0.053 0.000 2.339 59 D HA 0.105 4.745 4.640 -0.000 0.000 0.241 59 D C 0.592 176.959 176.300 0.112 0.000 1.183 59 D CA -0.061 53.959 54.000 0.034 0.000 0.859 59 D CB 0.657 41.464 40.800 0.012 0.000 1.067 59 D HN 0.611 nan 8.370 nan 0.000 0.484 60 H N 1.705 120.828 119.070 0.088 0.000 2.586 60 H HA 0.354 4.910 4.556 -0.000 0.000 0.273 60 H C 1.381 176.714 175.328 0.007 0.000 0.997 60 H CA 0.013 56.092 56.048 0.052 0.000 1.177 60 H CB 0.301 30.000 29.762 -0.105 0.000 1.471 60 H HN 0.419 nan 8.280 nan 0.000 0.538 61 G N 0.446 109.137 108.800 -0.183 0.000 2.233 61 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.270 61 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.270 61 G C 1.304 176.137 174.900 -0.111 0.000 1.011 61 G CA 0.747 45.786 45.100 -0.102 0.000 0.762 61 G HN 1.560 nan 8.290 nan 0.000 0.511 62 G N -1.169 107.482 108.800 -0.250 0.000 2.176 62 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.253 62 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.253 62 G C 0.930 175.935 174.900 0.175 0.000 0.979 62 G CA 0.901 46.026 45.100 0.040 0.000 0.641 62 G HN 0.768 nan 8.290 nan 0.000 0.530 63 N N -0.258 118.513 118.700 0.119 0.000 2.422 63 N HA 0.110 4.850 4.740 -0.000 0.000 0.181 63 N C 0.819 176.272 175.510 -0.095 0.000 1.080 63 N CA 1.345 54.357 53.050 -0.063 0.000 0.893 63 N CB 0.594 38.826 38.487 -0.426 0.000 0.973 63 N HN 0.422 nan 8.380 nan 0.000 0.456 64 V N 2.968 122.818 119.914 -0.107 0.000 2.454 64 V HA 0.236 4.356 4.120 -0.000 0.000 0.255 64 V C -2.303 173.664 176.094 -0.213 0.000 1.009 64 V CA -1.462 60.718 62.300 -0.200 0.000 1.149 64 V CB 0.899 32.508 31.823 -0.357 0.000 1.418 64 V HN -0.052 nan 8.190 nan 0.000 0.567 65 P HA 0.249 nan 4.420 nan 0.000 0.270 65 P C -1.097 176.198 177.300 -0.009 0.000 1.223 65 P CA 0.456 63.512 63.100 -0.074 0.000 0.785 65 P CB 0.832 32.519 31.700 -0.021 0.000 0.923 66 Y N -2.797 117.476 120.300 -0.045 0.000 2.705 66 Y HA 0.711 5.261 4.550 -0.000 0.000 0.332 66 Y C -1.356 174.650 175.900 0.177 0.000 1.221 66 Y CA -1.391 56.680 58.100 -0.049 0.000 1.059 66 Y CB 0.398 38.733 38.460 -0.208 0.000 1.298 66 Y HN 0.230 nan 8.280 nan 0.000 0.459 67 W N 0.951 122.259 121.300 0.012 0.000 2.578 67 W HA 0.584 5.244 4.660 -0.001 0.000 0.353 67 W C -0.634 175.936 176.519 0.085 0.000 1.088 67 W CA -1.487 55.825 57.345 -0.055 0.000 1.235 67 W CB 1.393 30.807 29.460 -0.077 0.000 1.362 67 W HN 0.511 nan 8.180 nan 0.000 0.592 68 E N 0.278 120.610 120.200 0.220 0.000 2.452 68 E HA 0.363 4.713 4.350 -0.000 0.000 0.261 68 E C 1.059 177.787 176.600 0.213 0.000 0.987 68 E CA 1.966 58.476 56.400 0.183 0.000 0.926 68 E CB 0.149 29.913 29.700 0.107 0.000 0.934 68 E HN 0.644 nan 8.360 nan 0.000 0.452 69 G N 2.058 110.936 108.800 0.130 0.000 2.234 69 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.235 69 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.235 69 G C 0.309 175.218 174.900 0.016 0.000 0.997 69 G CA 0.036 45.193 45.100 0.094 0.000 0.623 69 G HN 0.459 nan 8.290 nan 0.000 0.514 70 Q N 0.238 120.040 119.800 0.004 0.000 2.308 70 Q HA 0.671 5.011 4.340 -0.000 0.000 0.207 70 Q C -0.123 175.771 176.000 -0.176 0.000 1.035 70 Q CA 0.187 55.954 55.803 -0.060 0.000 1.008 70 Q CB 0.974 29.688 28.738 -0.040 0.000 1.168 70 Q HN 0.277 nan 8.270 nan 0.000 0.565 71 S N -0.613 114.993 115.700 -0.156 0.000 2.566 71 S HA 0.529 4.999 4.470 -0.000 0.000 0.298 71 S C -1.493 173.044 174.600 -0.104 0.000 1.083 71 S CA -0.616 57.488 58.200 -0.160 0.000 0.978 71 S CB 0.682 63.829 63.200 -0.088 0.000 1.073 71 S HN 0.295 nan 8.310 nan 0.000 0.491 72 Y N 0.836 121.078 120.300 -0.097 0.000 2.420 72 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 72 Y C 0.822 176.729 175.900 0.011 0.000 1.094 72 Y CA -1.150 56.916 58.100 -0.058 0.000 1.126 72 Y CB 1.259 39.675 38.460 -0.073 0.000 1.217 72 Y HN 0.776 nan 8.280 nan 0.000 0.462 73 G N 1.240 110.153 108.800 0.187 0.000 2.371 73 G HA2 0.562 4.521 3.960 -0.000 0.000 0.326 73 G HA3 0.562 4.521 3.960 -0.000 0.000 0.326 73 G C -1.630 173.343 174.900 0.122 0.000 1.127 73 G CA -0.535 44.636 45.100 0.119 0.000 0.885 73 G HN 0.426 nan 8.290 nan 0.000 0.477 74 V N 2.648 122.659 119.914 0.162 0.000 2.540 74 V HA 0.421 4.541 4.120 -0.000 0.000 0.302 74 V C -0.280 175.871 176.094 0.096 0.000 1.035 74 V CA -0.593 61.791 62.300 0.140 0.000 0.873 74 V CB 1.793 33.745 31.823 0.215 0.000 0.992 74 V HN 0.640 nan 8.190 nan 0.000 0.428 75 I N 7.404 127.994 120.570 0.034 0.000 2.328 75 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 75 I C -2.161 173.890 176.117 -0.109 0.000 1.012 75 I CA -1.814 59.473 61.300 -0.021 0.000 1.195 75 I CB 2.159 40.141 38.000 -0.030 0.000 1.350 75 I HN 0.442 nan 8.210 nan 0.000 0.464 76 P HA 0.264 nan 4.420 nan 0.000 0.274 76 P C -2.603 174.439 177.300 -0.431 0.000 1.237 76 P CA -1.504 61.306 63.100 -0.483 0.000 0.793 76 P CB -0.155 31.331 31.700 -0.358 0.000 0.977 77 P HA 0.340 nan 4.420 nan 0.000 0.272 77 P C 0.373 177.535 177.300 -0.230 0.000 1.240 77 P CA 0.637 63.539 63.100 -0.330 0.000 0.791 77 P CB 0.167 31.677 31.700 -0.317 0.000 0.978 78 G N 0.308 109.022 108.800 -0.144 0.000 2.434 78 G HA2 0.092 4.052 3.960 -0.000 0.000 0.671 78 G HA3 0.092 4.052 3.960 -0.000 0.000 0.671 78 G C -1.322 173.531 174.900 -0.079 0.000 1.280 78 G CA -0.420 44.619 45.100 -0.103 0.000 0.975 78 G HN 0.828 nan 8.290 nan 0.000 0.510 79 E N -0.798 119.366 120.200 -0.061 0.000 2.202 79 E HA 0.562 4.911 4.350 -0.000 0.000 0.272 79 E C 0.236 176.810 176.600 -0.045 0.000 0.951 79 E CA -0.849 55.522 56.400 -0.048 0.000 0.813 79 E CB 1.446 31.124 29.700 -0.038 0.000 1.151 79 E HN 0.680 nan 8.360 nan 0.000 0.398 80 N N 3.116 121.793 118.700 -0.038 0.000 2.414 80 N HA -0.024 4.715 4.740 -0.000 0.000 0.268 80 N C -1.549 173.944 175.510 -0.029 0.000 1.286 80 N CA -1.256 51.774 53.050 -0.033 0.000 0.896 80 N CB 0.577 39.047 38.487 -0.027 0.000 1.093 80 N HN 0.371 nan 8.380 nan 0.000 0.480 81 P HA -0.193 nan 4.420 nan 0.000 0.219 81 P C 0.123 177.409 177.300 -0.024 0.000 1.149 81 P CA 1.487 64.571 63.100 -0.028 0.000 0.835 81 P CB 0.235 31.918 31.700 -0.028 0.000 0.778 82 K N -1.636 118.751 120.400 -0.021 0.000 3.054 82 K HA 0.230 4.550 4.320 -0.000 0.000 0.203 82 K C -0.248 176.342 176.600 -0.016 0.000 1.126 82 K CA -0.288 55.988 56.287 -0.018 0.000 1.023 82 K CB -0.157 32.334 32.500 -0.016 0.000 0.722 82 K HN -0.185 nan 8.250 nan 0.000 0.441 83 K N 0.919 121.308 120.400 -0.018 0.000 3.350 83 K HA 0.298 4.618 4.320 -0.000 0.000 0.181 83 K C -2.672 173.917 176.600 -0.018 0.000 1.064 83 K CA -1.687 54.590 56.287 -0.016 0.000 0.839 83 K CB 0.539 33.029 32.500 -0.016 0.000 0.819 83 K HN -0.113 nan 8.250 nan 0.000 0.523 84 P HA -0.152 nan 4.420 nan 0.000 0.264 84 P C 0.798 178.088 177.300 -0.017 0.000 1.139 84 P CA 2.115 65.204 63.100 -0.017 0.000 0.754 84 P CB 0.355 32.046 31.700 -0.015 0.000 0.737 85 G N 1.151 109.940 108.800 -0.019 0.000 2.220 85 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.269 85 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.269 85 G C 0.416 175.304 174.900 -0.020 0.000 0.977 85 G CA 0.328 45.417 45.100 -0.019 0.000 0.634 85 G HN 0.932 nan 8.290 nan 0.000 0.539 86 A N 0.842 123.649 122.820 -0.021 0.000 2.295 86 A HA 0.829 5.149 4.320 -0.000 0.000 0.318 86 A C -1.806 175.761 177.584 -0.028 0.000 1.134 86 A CA -1.247 50.777 52.037 -0.022 0.000 0.827 86 A CB 1.253 20.242 19.000 -0.019 0.000 1.136 86 A HN 0.168 nan 8.150 nan 0.000 0.493 87 P HA 0.148 nan 4.420 nan 0.000 0.276 87 P C -0.686 176.591 177.300 -0.039 0.000 1.244 87 P CA -0.355 62.721 63.100 -0.039 0.000 0.801 87 P CB 0.489 32.168 31.700 -0.034 0.000 1.006 88 Q N 1.322 121.090 119.800 -0.053 0.000 2.428 88 Q HA 0.075 4.415 4.340 -0.000 0.000 0.276 88 Q C 0.379 176.357 176.000 -0.035 0.000 1.059 88 Q CA 0.477 56.250 55.803 -0.050 0.000 0.923 88 Q CB 0.105 28.798 28.738 -0.075 0.000 1.283 88 Q HN 0.400 nan 8.270 nan 0.000 0.447 89 N N 0.069 118.753 118.700 -0.026 0.000 2.444 89 N HA 0.085 4.825 4.740 -0.000 0.000 0.255 89 N C -0.338 175.165 175.510 -0.013 0.000 1.255 89 N CA -0.143 52.896 53.050 -0.018 0.000 0.933 89 N CB 0.564 39.041 38.487 -0.016 0.000 1.143 89 N HN 0.215 nan 8.380 nan 0.000 0.453 90 V N 1.889 121.799 119.914 -0.007 0.000 2.715 90 V HA 0.089 4.209 4.120 -0.000 0.000 0.299 90 V C 0.644 176.731 176.094 -0.012 0.000 1.054 90 V CA 0.123 62.425 62.300 0.003 0.000 1.077 90 V CB 0.363 32.189 31.823 0.004 0.000 0.972 90 V HN 0.500 nan 8.190 nan 0.000 0.484 91 R N 3.489 123.992 120.500 0.006 0.000 2.514 91 R HA 0.654 4.994 4.340 -0.000 0.000 0.301 91 R C -0.902 175.286 176.300 -0.186 0.000 0.962 91 R CA -0.443 55.600 56.100 -0.095 0.000 0.882 91 R CB 1.275 31.567 30.300 -0.013 0.000 1.143 91 R HN 0.620 nan 8.270 nan 0.000 0.452 92 L N 3.508 124.504 121.223 -0.379 0.000 2.325 92 L HA 0.492 4.832 4.340 -0.000 0.000 0.279 92 L C -0.841 175.600 176.870 -0.715 0.000 1.054 92 L CA -0.581 54.052 54.840 -0.345 0.000 0.804 92 L CB 0.734 42.641 42.059 -0.253 0.000 1.200 92 L HN 0.525 nan 8.230 nan 0.000 0.436 93 Y N 0.313 120.549 120.300 -0.108 0.000 2.386 93 Y HA 0.248 4.798 4.550 -0.001 0.000 0.334 93 Y C 0.250 176.058 175.900 -0.153 0.000 1.002 93 Y CA -0.674 57.342 58.100 -0.140 0.000 1.068 93 Y CB 2.172 40.589 38.460 -0.071 0.000 1.203 93 Y HN 0.458 nan 8.280 nan 0.000 0.443 94 S N 3.803 119.460 115.700 -0.073 0.000 2.549 94 S HA 0.265 4.734 4.470 -0.000 0.000 0.286 94 S C 0.129 174.646 174.600 -0.138 0.000 1.314 94 S CA -0.357 57.771 58.200 -0.119 0.000 1.062 94 S CB 0.046 63.179 63.200 -0.111 0.000 0.865 94 S HN 0.425 nan 8.310 nan 0.000 0.498 95 I N 2.392 122.800 120.570 -0.270 0.000 2.556 95 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 95 I C 1.061 177.041 176.117 -0.228 0.000 1.114 95 I CA -0.095 60.984 61.300 -0.369 0.000 1.418 95 I CB 0.874 38.396 38.000 -0.797 0.000 1.394 95 I HN 0.788 nan 8.210 nan 0.000 0.552 96 A N 4.728 127.458 122.820 -0.151 0.000 2.345 96 A HA 0.225 4.545 4.320 -0.000 0.000 0.225 96 A C 0.685 178.224 177.584 -0.075 0.000 1.243 96 A CA 0.001 51.984 52.037 -0.091 0.000 0.875 96 A CB -0.232 18.775 19.000 0.012 0.000 0.929 96 A HN 0.701 nan 8.150 nan 0.000 0.502 97 S N -0.783 114.888 115.700 -0.049 0.000 2.689 97 S HA 0.646 5.116 4.470 -0.000 0.000 0.306 97 S C 0.225 174.898 174.600 0.122 0.000 1.104 97 S CA 0.046 58.266 58.200 0.033 0.000 0.973 97 S CB 0.991 64.234 63.200 0.073 0.000 1.121 97 S HN 0.515 nan 8.310 nan 0.000 0.523 98 T N -1.547 113.081 114.554 0.123 0.000 2.770 98 T HA 0.290 4.640 4.350 -0.000 0.000 0.281 98 T C 1.400 176.140 174.700 0.067 0.000 0.981 98 T CA -0.556 61.615 62.100 0.119 0.000 0.955 98 T CB 0.257 69.206 68.868 0.134 0.000 1.060 98 T HN 0.881 nan 8.240 nan 0.000 0.531 99 R N -0.487 119.871 120.500 -0.235 0.000 2.200 99 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 99 R C 1.244 177.155 176.300 -0.649 0.000 1.127 99 R CA 1.453 57.113 56.100 -0.733 0.000 0.989 99 R CB -0.798 29.040 30.300 -0.770 0.000 0.869 99 R HN 0.720 nan 8.270 nan 0.000 0.459 100 Y N 0.915 121.158 120.300 -0.097 0.000 2.517 100 Y HA 0.273 4.822 4.550 -0.001 0.000 0.281 100 Y C 1.514 177.397 175.900 -0.027 0.000 1.125 100 Y CA 0.662 58.739 58.100 -0.039 0.000 1.283 100 Y CB 0.174 38.655 38.460 0.035 0.000 1.042 100 Y HN 0.423 nan 8.280 nan 0.000 0.547 101 G N 0.483 109.345 108.800 0.103 0.000 2.829 101 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.628 101 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.628 101 G C -0.104 174.687 174.900 -0.182 0.000 1.412 101 G CA -0.136 44.989 45.100 0.043 0.000 0.864 101 G HN 0.195 nan 8.290 nan 0.000 0.544 102 D N 0.311 120.597 120.400 -0.189 0.000 2.310 102 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 102 D C 1.876 177.793 176.300 -0.637 0.000 0.965 102 D CA 1.080 54.858 54.000 -0.370 0.000 0.879 102 D CB 0.031 40.762 40.800 -0.115 0.000 0.921 102 D HN 0.331 nan 8.370 nan 0.000 0.510 103 N N -0.079 118.379 118.700 -0.404 0.000 2.235 103 N HA 0.035 4.774 4.740 -0.000 0.000 0.209 103 N C -0.182 175.250 175.510 -0.130 0.000 1.122 103 N CA -0.178 52.713 53.050 -0.265 0.000 0.845 103 N CB 0.067 38.518 38.487 -0.060 0.000 1.004 103 N HN 0.001 nan 8.380 nan 0.000 0.499 104 F N 0.282 120.277 119.950 0.075 0.000 3.084 104 F HA -0.246 4.281 4.527 -0.001 0.000 0.286 104 F C 0.388 176.226 175.800 0.063 0.000 0.855 104 F CA 0.666 58.703 58.000 0.062 0.000 1.091 104 F CB -2.250 36.748 39.000 -0.003 0.000 1.177 104 F HN 0.182 nan 8.300 nan 0.000 0.542 105 D N -1.514 118.991 120.400 0.175 0.000 2.540 105 D HA 0.399 5.039 4.640 -0.000 0.000 0.229 105 D C 1.564 177.925 176.300 0.103 0.000 1.250 105 D CA 0.467 54.546 54.000 0.131 0.000 0.817 105 D CB 0.038 40.884 40.800 0.077 0.000 1.060 105 D HN 0.511 nan 8.370 nan 0.000 0.508 106 G N 1.162 110.035 108.800 0.121 0.000 2.168 106 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.257 106 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.257 106 G C 1.079 175.940 174.900 -0.066 0.000 0.997 106 G CA 0.520 45.633 45.100 0.022 0.000 0.708 106 G HN 0.455 nan 8.290 nan 0.000 0.520 107 R N -0.473 119.951 120.500 -0.126 0.000 2.373 107 R HA 0.224 4.564 4.340 -0.000 0.000 0.221 107 R C 1.220 177.219 176.300 -0.502 0.000 0.893 107 R CA 1.049 56.938 56.100 -0.351 0.000 1.049 107 R CB 0.608 30.809 30.300 -0.166 0.000 1.119 107 R HN 0.580 nan 8.270 nan 0.000 0.535 108 T N -2.205 112.269 114.554 -0.134 0.000 2.916 108 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 108 T C -0.006 174.897 174.700 0.338 0.000 1.064 108 T CA -0.820 61.322 62.100 0.071 0.000 1.011 108 T CB 2.610 71.497 68.868 0.033 0.000 1.152 108 T HN 0.094 nan 8.240 nan 0.000 0.510 109 G N 0.151 109.180 108.800 0.381 0.000 2.642 109 G HA2 0.630 4.590 3.960 -0.000 0.000 0.293 109 G HA3 0.630 4.590 3.960 -0.000 0.000 0.293 109 G C -1.305 173.656 174.900 0.102 0.000 1.341 109 G CA -0.854 44.429 45.100 0.306 0.000 0.916 109 G HN 0.854 nan 8.290 nan 0.000 0.474 110 S N -0.820 114.862 115.700 -0.030 0.000 2.568 110 S HA 0.748 5.217 4.470 -0.000 0.000 0.293 110 S C -0.672 173.826 174.600 -0.170 0.000 1.089 110 S CA -0.519 57.584 58.200 -0.162 0.000 0.945 110 S CB 1.570 64.626 63.200 -0.240 0.000 1.077 110 S HN 0.508 nan 8.310 nan 0.000 0.485 111 L N 0.989 122.081 121.223 -0.219 0.000 2.341 111 L HA 0.655 4.995 4.340 -0.000 0.000 0.267 111 L C -0.806 176.008 176.870 -0.092 0.000 1.009 111 L CA -0.804 53.960 54.840 -0.127 0.000 0.819 111 L CB 1.896 43.858 42.059 -0.162 0.000 1.323 111 L HN 0.716 nan 8.230 nan 0.000 0.425 112 C N 3.184 122.514 119.300 0.050 0.000 2.294 112 C HA 0.724 5.183 4.460 -0.000 0.000 0.319 112 C C -0.399 174.660 174.990 0.114 0.000 1.164 112 C CA -0.323 58.794 59.018 0.164 0.000 1.497 112 C CB -0.026 27.901 27.740 0.311 0.000 2.061 112 C HN 0.512 nan 8.230 nan 0.000 0.438 113 V N 7.205 127.147 119.914 0.046 0.000 2.487 113 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 113 V C 0.113 176.252 176.094 0.075 0.000 1.028 113 V CA -0.534 61.792 62.300 0.043 0.000 0.860 113 V CB 1.524 33.269 31.823 -0.131 0.000 0.991 113 V HN 0.814 nan 8.190 nan 0.000 0.427 114 R N 4.226 124.807 120.500 0.135 0.000 2.297 114 R HA 0.436 4.776 4.340 -0.000 0.000 0.308 114 R C -0.075 176.291 176.300 0.111 0.000 1.029 114 R CA -0.708 55.463 56.100 0.117 0.000 0.929 114 R CB 0.764 31.152 30.300 0.148 0.000 1.046 114 R HN 0.650 nan 8.270 nan 0.000 0.461 115 R N 2.489 123.038 120.500 0.082 0.000 2.370 115 R HA 0.083 4.422 4.340 -0.000 0.000 0.309 115 R C -0.466 175.884 176.300 0.084 0.000 1.059 115 R CA 0.042 56.186 56.100 0.073 0.000 0.981 115 R CB 1.022 31.356 30.300 0.057 0.000 0.972 115 R HN 0.561 nan 8.270 nan 0.000 0.437 116 A N 4.444 127.316 122.820 0.087 0.000 2.415 116 A HA 0.309 4.628 4.320 -0.000 0.000 0.309 116 A C -0.101 177.509 177.584 0.042 0.000 1.356 116 A CA -0.508 51.578 52.037 0.082 0.000 0.998 116 A CB 0.532 19.590 19.000 0.096 0.000 1.145 116 A HN 0.456 nan 8.150 nan 0.000 0.545 117 V N 3.247 123.163 119.914 0.003 0.000 2.435 117 V HA 0.237 4.357 4.120 -0.000 0.000 0.290 117 V C -0.553 175.386 176.094 -0.257 0.000 1.030 117 V CA -0.522 61.693 62.300 -0.142 0.000 0.881 117 V CB 1.338 33.043 31.823 -0.198 0.000 0.983 117 V HN 0.764 nan 8.190 nan 0.000 0.445 118 Y N 5.290 125.370 120.300 -0.367 0.000 2.326 118 Y HA 0.599 5.150 4.550 0.002 0.000 0.337 118 Y C -1.084 174.553 175.900 -0.438 0.000 1.023 118 Y CA -0.484 57.450 58.100 -0.276 0.000 1.143 118 Y CB 0.798 39.181 38.460 -0.128 0.000 1.183 118 Y HN 0.569 nan 8.280 nan 0.000 0.485 119 Y N 4.191 124.102 120.300 -0.649 0.000 2.409 119 Y HA 0.190 4.741 4.550 0.001 0.000 0.343 119 Y C -0.053 175.483 175.900 -0.606 0.000 0.973 119 Y CA -1.459 56.399 58.100 -0.403 0.000 1.064 119 Y CB 1.117 39.447 38.460 -0.217 0.000 1.207 119 Y HN 0.579 nan 8.280 nan 0.000 0.452 120 D N 5.162 125.548 120.400 -0.023 0.000 2.401 120 D HA 0.031 4.671 4.640 -0.000 0.000 0.254 120 D C -1.815 174.481 176.300 -0.007 0.000 1.192 120 D CA -1.242 52.781 54.000 0.038 0.000 0.885 120 D CB 1.654 42.545 40.800 0.152 0.000 1.147 120 D HN 0.280 nan 8.370 nan 0.000 0.478 121 P HA -0.164 nan 4.420 nan 0.000 0.216 121 P C 1.032 178.333 177.300 0.001 0.000 1.153 121 P CA 1.121 64.209 63.100 -0.020 0.000 0.858 121 P CB 0.387 32.084 31.700 -0.005 0.000 0.789 122 E N -0.406 119.807 120.200 0.022 0.000 2.051 122 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 122 E C 1.676 178.290 176.600 0.022 0.000 0.979 122 E CA 1.895 58.309 56.400 0.023 0.000 0.803 122 E CB -1.001 28.719 29.700 0.033 0.000 0.761 122 E HN 0.249 nan 8.360 nan 0.000 0.451 123 T N -3.523 111.053 114.554 0.037 0.000 3.086 123 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 123 T C 1.482 176.202 174.700 0.034 0.000 1.074 123 T CA 0.365 62.486 62.100 0.037 0.000 0.988 123 T CB 0.199 69.100 68.868 0.054 0.000 0.988 123 T HN 0.307 nan 8.240 nan 0.000 0.530 124 G N 2.453 111.269 108.800 0.026 0.000 2.200 124 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 124 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 124 G C 0.015 174.973 174.900 0.096 0.000 0.993 124 G CA 0.745 45.852 45.100 0.010 0.000 0.701 124 G HN 0.984 nan 8.290 nan 0.000 0.524 125 K N 0.743 121.218 120.400 0.124 0.000 2.276 125 K HA 0.452 4.772 4.320 -0.000 0.000 0.283 125 K C 0.294 177.036 176.600 0.238 0.000 1.044 125 K CA -0.517 55.871 56.287 0.169 0.000 0.944 125 K CB 0.896 33.465 32.500 0.115 0.000 1.012 125 K HN 0.306 nan 8.250 nan 0.000 0.472 126 E N 2.210 122.561 120.200 0.252 0.000 2.390 126 E HA -0.045 4.305 4.350 -0.000 0.000 0.261 126 E C -1.087 175.597 176.600 0.140 0.000 1.076 126 E CA -0.181 56.302 56.400 0.138 0.000 0.905 126 E CB 0.819 30.547 29.700 0.048 0.000 0.984 126 E HN 0.642 nan 8.360 nan 0.000 0.427 127 D N 4.589 125.090 120.400 0.168 0.000 2.336 127 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 127 D C -2.211 174.101 176.300 0.020 0.000 1.326 127 D CA -2.159 51.897 54.000 0.093 0.000 0.973 127 D CB 1.533 42.374 40.800 0.069 0.000 1.255 127 D HN 0.135 nan 8.370 nan 0.000 0.558 128 P HA -0.139 nan 4.420 nan 0.000 0.220 128 P C 1.250 178.533 177.300 -0.028 0.000 1.144 128 P CA 0.983 64.077 63.100 -0.011 0.000 0.800 128 P CB 0.155 31.854 31.700 -0.001 0.000 0.772 129 S N -1.125 114.546 115.700 -0.047 0.000 2.515 129 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 129 S C 1.489 176.030 174.600 -0.099 0.000 0.987 129 S CA 0.611 58.773 58.200 -0.062 0.000 0.936 129 S CB -0.663 62.497 63.200 -0.067 0.000 0.766 129 S HN 0.201 nan 8.310 nan 0.000 0.528 130 K N 0.687 121.002 120.400 -0.143 0.000 2.358 130 K HA 0.259 4.579 4.320 -0.000 0.000 0.197 130 K C -0.372 176.198 176.600 -0.050 0.000 1.025 130 K CA -0.340 55.825 56.287 -0.203 0.000 1.104 130 K CB 0.058 32.189 32.500 -0.616 0.000 0.855 130 K HN 0.257 nan 8.250 nan 0.000 0.531 131 N N 1.295 119.990 118.700 -0.008 0.000 2.340 131 N HA 0.011 4.751 4.740 -0.000 0.000 0.236 131 N C 0.242 175.770 175.510 0.029 0.000 1.296 131 N CA 0.335 53.398 53.050 0.021 0.000 0.896 131 N CB 0.419 38.908 38.487 0.004 0.000 1.127 131 N HN 0.121 nan 8.380 nan 0.000 0.442 132 G N -0.597 108.233 108.800 0.050 0.000 2.403 132 G HA2 0.279 4.239 3.960 -0.000 0.000 0.259 132 G HA3 0.279 4.239 3.960 -0.000 0.000 0.259 132 G C 1.084 176.024 174.900 0.067 0.000 1.244 132 G CA -0.607 44.530 45.100 0.061 0.000 0.849 132 G HN 0.323 nan 8.290 nan 0.000 0.532 133 V N 2.005 121.952 119.914 0.056 0.000 2.270 133 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 133 V C 2.856 179.016 176.094 0.111 0.000 1.043 133 V CA 1.972 64.305 62.300 0.055 0.000 1.014 133 V CB -0.599 31.230 31.823 0.010 0.000 0.645 133 V HN 0.865 nan 8.190 nan 0.000 0.447 134 C N 0.741 120.121 119.300 0.133 0.000 2.446 134 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 134 C C 3.377 178.512 174.990 0.242 0.000 1.275 134 C CA 1.356 60.507 59.018 0.222 0.000 1.727 134 C CB -0.978 26.917 27.740 0.258 0.000 2.010 134 C HN 0.778 nan 8.230 nan 0.000 0.486 135 S N 0.850 116.672 115.700 0.202 0.000 2.383 135 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 135 S C 1.638 176.284 174.600 0.077 0.000 1.026 135 S CA 1.644 59.924 58.200 0.133 0.000 0.981 135 S CB -0.685 62.613 63.200 0.163 0.000 0.818 135 S HN 0.715 nan 8.310 nan 0.000 0.472 136 N N 0.785 119.546 118.700 0.101 0.000 2.216 136 N HA 0.025 4.764 4.740 -0.000 0.000 0.183 136 N C 1.438 177.000 175.510 0.086 0.000 1.017 136 N CA 1.166 54.259 53.050 0.072 0.000 0.861 136 N CB -0.452 38.077 38.487 0.069 0.000 0.986 136 N HN 0.545 nan 8.380 nan 0.000 0.428 137 F N 2.264 122.203 119.950 -0.018 0.000 2.134 137 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 137 F C 2.065 177.834 175.800 -0.050 0.000 1.097 137 F CA 1.036 59.019 58.000 -0.029 0.000 1.264 137 F CB -0.499 38.486 39.000 -0.024 0.000 1.001 137 F HN -0.103 nan 8.300 nan 0.000 0.479 138 L N -0.570 120.516 121.223 -0.228 0.000 1.994 138 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 138 L C 2.562 179.254 176.870 -0.297 0.000 1.071 138 L CA 1.546 56.150 54.840 -0.392 0.000 0.745 138 L CB -1.002 40.886 42.059 -0.285 0.000 0.892 138 L HN 0.234 nan 8.230 nan 0.000 0.431 139 c N -0.128 118.373 118.600 -0.164 0.000 2.472 139 c HA -0.030 4.540 4.570 -0.000 0.000 0.278 139 c C 2.204 176.228 174.090 -0.110 0.000 1.447 139 c CA 0.222 56.482 56.329 -0.115 0.000 1.773 139 c CB -1.264 41.214 42.510 -0.054 0.000 1.793 139 c HN 0.519 nan 8.230 nan 0.000 0.544 140 N N 0.907 119.528 118.700 -0.131 0.000 2.412 140 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 140 N C 0.627 176.040 175.510 -0.162 0.000 1.101 140 N CA 0.293 53.278 53.050 -0.107 0.000 0.881 140 N CB -0.050 38.402 38.487 -0.058 0.000 0.969 140 N HN 0.365 nan 8.380 nan 0.000 0.459 141 S N 0.952 116.490 115.700 -0.270 0.000 2.589 141 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 141 S C 0.550 175.052 174.600 -0.164 0.000 1.342 141 S CA 0.102 58.130 58.200 -0.286 0.000 1.005 141 S CB 0.943 63.899 63.200 -0.408 0.000 0.909 141 S HN 0.048 nan 8.310 nan 0.000 0.555 142 K N 0.741 121.064 120.400 -0.129 0.000 2.433 142 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 142 K C -3.065 173.491 176.600 -0.073 0.000 1.015 142 K CA -2.521 53.717 56.287 -0.082 0.000 0.860 142 K CB 0.600 33.066 32.500 -0.058 0.000 1.359 142 K HN 0.202 nan 8.250 nan 0.000 0.452 143 P HA 0.015 nan 4.420 nan 0.000 0.265 143 P C 0.648 177.925 177.300 -0.038 0.000 1.193 143 P CA 1.169 64.244 63.100 -0.042 0.000 0.765 143 P CB 0.286 31.970 31.700 -0.028 0.000 0.823 144 G N 1.965 110.743 108.800 -0.037 0.000 2.241 144 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 144 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 144 G C 0.096 174.975 174.900 -0.035 0.000 0.998 144 G CA -0.265 44.816 45.100 -0.031 0.000 0.621 144 G HN 0.492 nan 8.290 nan 0.000 0.519 145 D N 1.444 121.815 120.400 -0.048 0.000 2.382 145 D HA 0.478 5.118 4.640 -0.000 0.000 0.240 145 D C 0.741 177.018 176.300 -0.038 0.000 1.146 145 D CA 0.301 54.275 54.000 -0.044 0.000 0.897 145 D CB 0.663 41.413 40.800 -0.084 0.000 1.197 145 D HN 0.110 nan 8.370 nan 0.000 0.432 146 K N 1.329 121.723 120.400 -0.010 0.000 2.098 146 K HA 0.523 4.842 4.320 -0.000 0.000 0.258 146 K C -0.203 176.423 176.600 0.043 0.000 0.973 146 K CA -0.699 55.579 56.287 -0.015 0.000 0.898 146 K CB 1.537 34.018 32.500 -0.032 0.000 1.057 146 K HN 0.297 nan 8.250 nan 0.000 0.447 147 I N 1.797 122.377 120.570 0.017 0.000 2.686 147 I HA 0.166 4.336 4.170 -0.000 0.000 0.295 147 I C -0.436 175.681 176.117 -0.001 0.000 1.114 147 I CA -0.900 60.450 61.300 0.084 0.000 1.038 147 I CB 2.009 40.028 38.000 0.032 0.000 1.238 147 I HN 0.320 nan 8.210 nan 0.000 0.420 148 Q N 5.433 125.239 119.800 0.010 0.000 2.331 148 Q HA 0.558 4.898 4.340 -0.000 0.000 0.257 148 Q C -0.759 175.224 176.000 -0.029 0.000 0.957 148 Q CA -0.290 55.488 55.803 -0.041 0.000 0.923 148 Q CB 2.139 30.853 28.738 -0.040 0.000 1.212 148 Q HN 0.482 nan 8.270 nan 0.000 0.443 149 L N 2.161 123.350 121.223 -0.058 0.000 2.334 149 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 149 L C 0.418 177.270 176.870 -0.030 0.000 1.014 149 L CA -0.533 54.249 54.840 -0.097 0.000 0.815 149 L CB 2.019 43.926 42.059 -0.252 0.000 1.268 149 L HN 0.653 nan 8.230 nan 0.000 0.428 150 T N -1.075 113.489 114.554 0.017 0.000 2.907 150 T HA 0.922 5.272 4.350 -0.000 0.000 0.290 150 T C -0.002 174.781 174.700 0.138 0.000 1.066 150 T CA -0.093 62.074 62.100 0.111 0.000 1.012 150 T CB 2.302 71.227 68.868 0.096 0.000 1.184 150 T HN 1.050 nan 8.240 nan 0.000 0.522 151 G N 0.912 109.811 108.800 0.165 0.000 2.428 151 G HA2 0.141 4.101 3.960 -0.000 0.000 0.202 151 G HA3 0.141 4.101 3.960 -0.000 0.000 0.202 151 G C -3.161 171.847 174.900 0.180 0.000 1.247 151 G CA -0.429 44.765 45.100 0.156 0.000 1.020 151 G HN 0.849 nan 8.290 nan 0.000 0.529 152 P HA 0.507 nan 4.420 nan 0.000 0.274 152 P C -0.380 176.941 177.300 0.036 0.000 1.256 152 P CA 0.039 63.209 63.100 0.118 0.000 0.795 152 P CB 1.287 33.015 31.700 0.047 0.000 1.038 153 S N -1.705 114.000 115.700 0.007 0.000 2.627 153 S HA 0.829 5.298 4.470 -0.000 0.000 0.283 153 S C -0.200 174.385 174.600 -0.024 0.000 1.127 153 S CA -0.275 57.919 58.200 -0.010 0.000 0.863 153 S CB 1.565 64.764 63.200 -0.001 0.000 1.121 153 S HN 0.948 nan 8.310 nan 0.000 0.479 154 G N 0.635 109.425 108.800 -0.017 0.000 2.788 154 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 154 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 154 G C -0.560 174.343 174.900 0.005 0.000 1.147 154 G CA -0.616 44.484 45.100 0.001 0.000 0.755 154 G HN 0.646 nan 8.290 nan 0.000 0.634 155 K N 1.090 121.508 120.400 0.031 0.000 2.529 155 K HA 0.271 4.591 4.320 -0.000 0.000 0.215 155 K C 2.261 178.916 176.600 0.091 0.000 1.286 155 K CA 0.021 56.334 56.287 0.043 0.000 0.997 155 K CB 0.572 33.087 32.500 0.025 0.000 1.063 155 K HN 0.450 nan 8.250 nan 0.000 0.590 156 I N 1.326 121.962 120.570 0.109 0.000 2.286 156 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 156 I C 1.555 177.796 176.117 0.206 0.000 1.115 156 I CA 1.238 62.638 61.300 0.168 0.000 1.392 156 I CB 0.074 38.178 38.000 0.173 0.000 1.065 156 I HN 0.127 nan 8.210 nan 0.000 0.418 157 M N 0.833 120.542 119.600 0.183 0.000 2.549 157 M HA 0.259 4.739 4.480 -0.000 0.000 0.273 157 M C 0.128 176.559 176.300 0.218 0.000 1.213 157 M CA 0.079 55.524 55.300 0.242 0.000 0.976 157 M CB -0.574 32.138 32.600 0.187 0.000 1.457 157 M HN 0.077 nan 8.290 nan 0.000 0.485 158 L N 1.111 122.416 121.223 0.137 0.000 2.439 158 L HA 0.144 4.484 4.340 -0.000 0.000 0.269 158 L C 0.177 177.016 176.870 -0.053 0.000 1.179 158 L CA -0.545 54.356 54.840 0.103 0.000 0.828 158 L CB 0.373 42.517 42.059 0.140 0.000 1.106 158 L HN 0.109 nan 8.230 nan 0.000 0.467 159 L N 5.891 126.966 121.223 -0.247 0.000 2.319 159 L HA 0.357 4.696 4.340 -0.000 0.000 0.280 159 L C -2.179 174.467 176.870 -0.373 0.000 1.099 159 L CA -1.324 53.175 54.840 -0.568 0.000 0.828 159 L CB 0.522 42.016 42.059 -0.941 0.000 1.150 159 L HN 0.277 nan 8.230 nan 0.000 0.442 160 P HA 0.210 nan 4.420 nan 0.000 0.280 160 P C -0.584 176.647 177.300 -0.115 0.000 1.300 160 P CA 0.050 63.041 63.100 -0.182 0.000 0.785 160 P CB 0.493 32.022 31.700 -0.286 0.000 0.874 161 E N 2.023 122.145 120.200 -0.130 0.000 2.498 161 E HA -0.068 4.282 4.350 -0.000 0.000 0.203 161 E C 1.413 178.077 176.600 0.107 0.000 1.013 161 E CA -0.012 56.343 56.400 -0.076 0.000 0.927 161 E CB 0.332 29.791 29.700 -0.402 0.000 1.012 161 E HN 0.550 nan 8.360 nan 0.000 0.482 162 E N 1.501 121.746 120.200 0.076 0.000 2.160 162 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 162 E C 0.394 177.069 176.600 0.125 0.000 0.991 162 E CA 1.119 57.574 56.400 0.092 0.000 0.810 162 E CB -0.131 29.617 29.700 0.079 0.000 0.742 162 E HN 0.021 nan 8.360 nan 0.000 0.466 163 D N 1.438 121.936 120.400 0.164 0.000 2.453 163 D HA 0.152 4.792 4.640 -0.000 0.000 0.238 163 D C -1.853 174.576 176.300 0.216 0.000 1.088 163 D CA -2.745 51.347 54.000 0.155 0.000 0.854 163 D CB 1.694 42.579 40.800 0.142 0.000 1.076 163 D HN -0.165 nan 8.370 nan 0.000 0.533 164 P HA 0.010 nan 4.420 nan 0.000 0.242 164 P C 0.055 177.358 177.300 0.004 0.000 1.197 164 P CA 0.313 63.481 63.100 0.114 0.000 0.765 164 P CB 0.482 32.142 31.700 -0.066 0.000 0.936 165 N N -0.321 118.375 118.700 -0.007 0.000 2.234 165 N HA 0.188 4.928 4.740 -0.000 0.000 0.227 165 N C 0.659 176.158 175.510 -0.018 0.000 1.151 165 N CA -0.163 52.811 53.050 -0.126 0.000 0.865 165 N CB 0.504 38.928 38.487 -0.105 0.000 1.066 165 N HN 0.101 nan 8.380 nan 0.000 0.515 166 A N 0.381 123.284 122.820 0.139 0.000 2.366 166 A HA 0.380 4.700 4.320 -0.000 0.000 0.250 166 A C 0.458 178.085 177.584 0.071 0.000 1.099 166 A CA 0.378 52.477 52.037 0.103 0.000 0.794 166 A CB 0.188 19.265 19.000 0.128 0.000 1.056 166 A HN 0.105 nan 8.150 nan 0.000 0.499 167 T N 1.684 116.217 114.554 -0.034 0.000 2.794 167 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 167 T C -0.814 173.822 174.700 -0.107 0.000 0.987 167 T CA -0.103 62.025 62.100 0.047 0.000 0.993 167 T CB 0.332 69.262 68.868 0.104 0.000 0.939 167 T HN 0.548 nan 8.240 nan 0.000 0.449 168 H N 3.014 122.317 119.070 0.388 0.000 2.823 168 H HA 0.414 4.969 4.556 -0.001 0.000 0.332 168 H C -0.644 174.883 175.328 0.333 0.000 0.980 168 H CA -0.476 55.822 56.048 0.418 0.000 1.286 168 H CB 1.261 31.191 29.762 0.281 0.000 1.541 168 H HN 0.452 nan 8.280 nan 0.000 0.521 169 I N 4.542 125.333 120.570 0.368 0.000 2.330 169 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 169 I C -0.010 176.137 176.117 0.050 0.000 1.001 169 I CA -0.242 61.171 61.300 0.189 0.000 1.193 169 I CB 1.067 39.092 38.000 0.041 0.000 1.345 169 I HN 0.315 nan 8.210 nan 0.000 0.461 170 M N 7.534 127.058 119.600 -0.127 0.000 2.167 170 M HA 0.513 4.993 4.480 -0.000 0.000 0.333 170 M C -0.963 175.085 176.300 -0.419 0.000 1.030 170 M CA -0.352 54.563 55.300 -0.641 0.000 0.963 170 M CB 2.007 33.807 32.600 -1.333 0.000 1.589 170 M HN 0.383 nan 8.290 nan 0.000 0.431 171 I N 2.923 123.292 120.570 -0.334 0.000 2.382 171 I HA 0.712 4.882 4.170 -0.000 0.000 0.286 171 I C -0.351 175.904 176.117 0.229 0.000 1.002 171 I CA -0.137 61.126 61.300 -0.062 0.000 1.135 171 I CB 1.690 39.525 38.000 -0.275 0.000 1.288 171 I HN 0.769 nan 8.210 nan 0.000 0.448 172 A N 3.919 126.925 122.820 0.310 0.000 2.423 172 A HA 0.966 5.286 4.320 -0.000 0.000 0.304 172 A C -0.484 177.250 177.584 0.250 0.000 1.104 172 A CA -0.562 51.690 52.037 0.358 0.000 0.757 172 A CB 1.604 20.876 19.000 0.453 0.000 1.313 172 A HN 0.593 nan 8.150 nan 0.000 0.423 173 T N -1.132 113.535 114.554 0.190 0.000 2.886 173 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 173 T C 0.721 175.508 174.700 0.145 0.000 1.012 173 T CA 0.234 62.431 62.100 0.161 0.000 0.982 173 T CB 1.063 70.001 68.868 0.117 0.000 1.018 173 T HN 2.603 nan 8.240 nan 0.000 0.451 174 G N 2.857 111.753 108.800 0.160 0.000 2.611 174 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.301 174 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.301 174 G C 1.168 176.178 174.900 0.185 0.000 1.233 174 G CA 1.444 46.637 45.100 0.156 0.000 0.993 174 G HN 1.995 nan 8.290 nan 0.000 0.553 175 T N -0.755 113.917 114.554 0.196 0.000 3.098 175 T HA 0.256 4.606 4.350 -0.000 0.000 0.266 175 T C 2.284 177.120 174.700 0.226 0.000 1.145 175 T CA 1.473 63.712 62.100 0.233 0.000 1.092 175 T CB -0.361 68.668 68.868 0.268 0.000 0.908 175 T HN 1.733 nan 8.240 nan 0.000 0.526 176 G N 0.722 109.629 108.800 0.179 0.000 2.559 176 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 176 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 176 G C 1.396 176.283 174.900 -0.021 0.000 1.126 176 G CA 0.410 45.563 45.100 0.088 0.000 0.778 176 G HN 0.481 nan 8.290 nan 0.000 0.543 177 V N 0.793 120.787 119.914 0.134 0.000 2.970 177 V HA 0.069 4.188 4.120 -0.000 0.000 0.260 177 V C 2.967 179.072 176.094 0.019 0.000 1.100 177 V CA 1.720 64.140 62.300 0.200 0.000 1.122 177 V CB -0.427 31.654 31.823 0.429 0.000 0.721 177 V HN 0.441 nan 8.190 nan 0.000 0.483 178 A N 1.725 124.539 122.820 -0.010 0.000 1.869 178 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 178 A C 0.650 178.078 177.584 -0.259 0.000 1.203 178 A CA 2.388 54.391 52.037 -0.058 0.000 0.638 178 A CB -2.189 16.809 19.000 -0.004 0.000 0.831 178 A HN 0.618 nan 8.150 nan 0.000 0.450 179 P HA -0.135 nan 4.420 nan 0.000 0.218 179 P C 1.060 177.868 177.300 -0.819 0.000 1.149 179 P CA 1.113 63.813 63.100 -0.666 0.000 0.817 179 P CB -0.305 30.886 31.700 -0.848 0.000 0.785 180 F N 0.524 120.147 119.950 -0.546 0.000 2.234 180 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 180 F C 2.824 178.522 175.800 -0.169 0.000 1.087 180 F CA 0.354 58.057 58.000 -0.495 0.000 1.340 180 F CB -1.576 37.245 39.000 -0.298 0.000 1.031 180 F HN -0.126 nan 8.300 nan 0.000 0.500 181 R N 0.621 121.181 120.500 0.101 0.000 2.081 181 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 181 R C 2.482 178.812 176.300 0.049 0.000 1.131 181 R CA 1.545 57.728 56.100 0.139 0.000 0.960 181 R CB -0.847 29.361 30.300 -0.152 0.000 0.856 181 R HN 0.351 nan 8.270 nan 0.000 0.436 182 G N -0.473 108.310 108.800 -0.030 0.000 2.402 182 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.216 182 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.216 182 G C 0.942 175.897 174.900 0.093 0.000 1.162 182 G CA 0.374 45.486 45.100 0.021 0.000 0.777 182 G HN 0.259 nan 8.290 nan 0.000 0.539 183 Y N 0.792 121.027 120.300 -0.108 0.000 2.145 183 Y HA 0.035 4.585 4.550 0.000 0.000 0.286 183 Y C 2.813 178.536 175.900 -0.296 0.000 1.145 183 Y CA 0.255 58.211 58.100 -0.240 0.000 1.148 183 Y CB -0.955 37.337 38.460 -0.279 0.000 0.981 183 Y HN 0.080 nan 8.280 nan 0.000 0.507 184 L N -0.728 120.492 121.223 -0.006 0.000 2.093 184 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 184 L C 2.550 179.285 176.870 -0.225 0.000 1.085 184 L CA 1.127 55.849 54.840 -0.198 0.000 0.755 184 L CB -0.437 41.620 42.059 -0.004 0.000 0.904 184 L HN 0.079 nan 8.230 nan 0.000 0.435 185 R N -0.349 120.161 120.500 0.017 0.000 2.115 185 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 185 R C 2.407 178.704 176.300 -0.005 0.000 1.111 185 R CA 1.113 57.269 56.100 0.093 0.000 0.976 185 R CB -0.203 30.190 30.300 0.154 0.000 0.870 185 R HN 0.277 nan 8.270 nan 0.000 0.445 186 R N 0.481 120.945 120.500 -0.059 0.000 2.090 186 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 186 R C 2.057 178.256 176.300 -0.168 0.000 1.110 186 R CA 1.291 57.353 56.100 -0.062 0.000 0.973 186 R CB 0.002 30.245 30.300 -0.094 0.000 0.869 186 R HN 0.130 nan 8.270 nan 0.000 0.440 187 M N -0.834 118.498 119.600 -0.446 0.000 2.200 187 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 187 M C 0.897 176.666 176.300 -0.886 0.000 1.066 187 M CA 1.508 56.312 55.300 -0.826 0.000 1.127 187 M CB 0.190 31.803 32.600 -1.645 0.000 1.379 187 M HN 0.131 nan 8.290 nan 0.000 0.420 188 F N -2.145 117.531 119.950 -0.456 0.000 2.667 188 F HA 0.245 4.772 4.527 -0.001 0.000 0.288 188 F C 2.011 177.704 175.800 -0.179 0.000 1.086 188 F CA 0.207 57.856 58.000 -0.584 0.000 1.297 188 F CB -0.284 38.058 39.000 -1.096 0.000 1.059 188 F HN -0.034 nan 8.300 nan 0.000 0.624 189 M N -0.324 119.344 119.600 0.114 0.000 2.545 189 M HA 0.148 4.628 4.480 -0.000 0.000 0.264 189 M C -0.053 176.304 176.300 0.096 0.000 1.155 189 M CA 0.940 56.362 55.300 0.203 0.000 1.162 189 M CB 0.422 33.198 32.600 0.293 0.000 1.330 189 M HN -0.144 nan 8.290 nan 0.000 0.479 190 E N 1.316 121.551 120.200 0.059 0.000 2.266 190 E HA 0.051 4.401 4.350 -0.000 0.000 0.277 190 E C -1.033 175.538 176.600 -0.050 0.000 1.018 190 E CA -0.390 56.005 56.400 -0.007 0.000 0.840 190 E CB 0.923 30.640 29.700 0.028 0.000 1.082 190 E HN 0.031 nan 8.360 nan 0.000 0.395 191 D N 2.738 123.073 120.400 -0.108 0.000 2.483 191 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 191 D C -1.295 174.942 176.300 -0.106 0.000 1.173 191 D CA -0.213 53.733 54.000 -0.091 0.000 0.964 191 D CB 0.166 40.903 40.800 -0.106 0.000 1.046 191 D HN 0.001 nan 8.370 nan 0.000 0.517 192 V N 6.714 126.595 119.914 -0.056 0.000 2.294 192 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 192 V C -1.349 174.745 176.094 -0.000 0.000 1.027 192 V CA -1.384 60.901 62.300 -0.024 0.000 0.823 192 V CB 1.514 33.367 31.823 0.050 0.000 1.030 192 V HN 0.358 nan 8.190 nan 0.000 0.457 193 P HA -0.132 nan 4.420 nan 0.000 0.216 193 P C 1.112 178.418 177.300 0.011 0.000 1.150 193 P CA 1.204 64.301 63.100 -0.006 0.000 0.837 193 P CB 0.087 31.782 31.700 -0.009 0.000 0.786 194 N N -2.233 116.485 118.700 0.031 0.000 2.383 194 N HA -0.087 4.652 4.740 -0.000 0.000 0.192 194 N C -0.495 175.083 175.510 0.113 0.000 1.141 194 N CA 0.112 53.190 53.050 0.047 0.000 0.851 194 N CB -0.138 38.368 38.487 0.032 0.000 0.976 194 N HN 0.185 nan 8.380 nan 0.000 0.465 195 Y N 1.245 121.515 120.300 -0.050 0.000 2.475 195 Y HA 0.380 4.929 4.550 -0.001 0.000 0.343 195 Y C -1.185 174.695 175.900 -0.033 0.000 1.068 195 Y CA -1.073 56.994 58.100 -0.055 0.000 1.307 195 Y CB 0.615 39.012 38.460 -0.104 0.000 1.097 195 Y HN -0.166 nan 8.280 nan 0.000 0.530 196 R N 5.714 126.011 120.500 -0.338 0.000 2.247 196 R HA 0.227 4.567 4.340 -0.000 0.000 0.329 196 R C -1.201 174.867 176.300 -0.387 0.000 1.014 196 R CA -0.786 55.144 56.100 -0.283 0.000 0.907 196 R CB 0.379 30.600 30.300 -0.132 0.000 1.146 196 R HN 0.609 nan 8.270 nan 0.000 0.499 197 F N 1.227 120.782 119.950 -0.659 0.000 2.504 197 F HA 0.357 4.883 4.527 -0.001 0.000 0.369 197 F C 1.023 176.676 175.800 -0.245 0.000 1.082 197 F CA 0.030 57.688 58.000 -0.569 0.000 1.216 197 F CB 1.086 39.715 39.000 -0.618 0.000 1.108 197 F HN 0.619 nan 8.300 nan 0.000 0.554 198 G N 3.918 112.257 108.800 -0.768 0.000 3.979 198 G HA2 0.346 4.306 3.960 -0.000 0.000 0.287 198 G HA3 0.346 4.306 3.960 -0.000 0.000 0.287 198 G C 0.440 174.906 174.900 -0.723 0.000 1.011 198 G CA 0.201 44.970 45.100 -0.553 0.000 0.818 198 G HN 1.074 nan 8.290 nan 0.000 0.470 199 G N 0.122 108.041 108.800 -1.468 0.000 2.666 199 G HA2 0.510 4.470 3.960 -0.000 0.000 0.207 199 G HA3 0.510 4.470 3.960 -0.000 0.000 0.207 199 G C -0.722 173.970 174.900 -0.347 0.000 1.481 199 G CA -0.507 44.138 45.100 -0.758 0.000 1.071 199 G HN 0.507 nan 8.290 nan 0.000 0.572 200 L N -0.371 120.932 121.223 0.133 0.000 2.381 200 L HA 0.789 5.128 4.340 -0.000 0.000 0.274 200 L C -0.169 177.049 176.870 0.580 0.000 0.988 200 L CA -0.625 54.410 54.840 0.325 0.000 0.824 200 L CB 1.671 43.836 42.059 0.177 0.000 1.263 200 L HN 0.673 nan 8.230 nan 0.000 0.410 201 A N 4.519 127.726 122.820 0.645 0.000 2.318 201 A HA 0.711 5.031 4.320 -0.000 0.000 0.317 201 A C -1.995 175.866 177.584 0.462 0.000 1.159 201 A CA -0.421 51.962 52.037 0.576 0.000 0.799 201 A CB 0.835 20.163 19.000 0.548 0.000 1.194 201 A HN 0.731 nan 8.150 nan 0.000 0.479 202 W N 3.989 125.365 121.300 0.126 0.000 2.647 202 W HA 0.576 5.236 4.660 -0.000 0.000 0.328 202 W C -2.268 174.189 176.519 -0.104 0.000 1.018 202 W CA -1.534 55.749 57.345 -0.104 0.000 1.245 202 W CB 1.633 31.068 29.460 -0.041 0.000 1.356 202 W HN 0.558 nan 8.180 nan 0.000 0.443 203 L N 6.796 128.117 121.223 0.164 0.000 2.296 203 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 203 L C -1.622 175.250 176.870 0.004 0.000 1.023 203 L CA -0.275 54.600 54.840 0.060 0.000 0.812 203 L CB 0.723 42.799 42.059 0.029 0.000 1.223 203 L HN 0.182 nan 8.230 nan 0.000 0.421 204 F N 5.962 125.909 119.950 -0.004 0.000 2.444 204 F HA 0.600 5.124 4.527 -0.004 0.000 0.342 204 F C -0.523 175.335 175.800 0.097 0.000 1.121 204 F CA -0.532 57.482 58.000 0.023 0.000 0.997 204 F CB 1.841 40.784 39.000 -0.094 0.000 1.130 204 F HN 0.334 nan 8.300 nan 0.000 0.454 205 L N 3.420 124.819 121.223 0.292 0.000 2.376 205 L HA 0.827 5.166 4.340 -0.000 0.000 0.275 205 L C -0.462 176.550 176.870 0.236 0.000 0.987 205 L CA -0.304 54.709 54.840 0.288 0.000 0.828 205 L CB 1.643 43.919 42.059 0.361 0.000 1.249 205 L HN 0.578 nan 8.230 nan 0.000 0.409 206 G N 4.770 113.706 108.800 0.226 0.000 2.368 206 G HA2 0.624 4.584 3.960 -0.000 0.000 0.320 206 G HA3 0.624 4.584 3.960 -0.000 0.000 0.320 206 G C -1.047 173.960 174.900 0.178 0.000 1.158 206 G CA -0.120 45.098 45.100 0.196 0.000 0.912 206 G HN 0.935 nan 8.290 nan 0.000 0.456 207 V N -0.468 119.534 119.914 0.148 0.000 3.160 207 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 207 V C 1.072 177.222 176.094 0.094 0.000 1.181 207 V CA -0.214 62.162 62.300 0.127 0.000 1.047 207 V CB 1.160 33.057 31.823 0.124 0.000 1.068 207 V HN 0.946 nan 8.190 nan 0.000 0.441 208 A N 1.479 124.348 122.820 0.082 0.000 1.858 208 A HA 0.154 4.473 4.320 -0.000 0.000 0.216 208 A C 0.880 178.484 177.584 0.033 0.000 1.190 208 A CA 2.276 54.347 52.037 0.057 0.000 0.617 208 A CB -0.945 18.087 19.000 0.054 0.000 0.827 208 A HN 1.528 nan 8.150 nan 0.000 0.443 209 N N -4.140 114.583 118.700 0.037 0.000 3.277 209 N HA 0.190 4.930 4.740 -0.000 0.000 0.278 209 N C 0.320 175.850 175.510 0.034 0.000 1.544 209 N CA 0.163 53.228 53.050 0.025 0.000 0.869 209 N CB 0.468 38.964 38.487 0.016 0.000 1.584 209 N HN -0.070 nan 8.380 nan 0.000 0.564 210 S N -0.870 114.845 115.700 0.026 0.000 2.374 210 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 210 S C 0.653 175.271 174.600 0.031 0.000 1.037 210 S CA 1.954 60.173 58.200 0.031 0.000 1.024 210 S CB -0.793 62.419 63.200 0.021 0.000 0.861 210 S HN 0.565 nan 8.310 nan 0.000 0.456 211 D N 0.329 120.742 120.400 0.022 0.000 2.350 211 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 211 D C 1.512 177.822 176.300 0.018 0.000 0.968 211 D CA 0.524 54.534 54.000 0.016 0.000 0.894 211 D CB -0.115 40.692 40.800 0.011 0.000 0.909 211 D HN 0.353 nan 8.370 nan 0.000 0.520 212 S N -0.515 115.204 115.700 0.031 0.000 2.556 212 S HA 0.186 4.656 4.470 -0.000 0.000 0.216 212 S C 0.819 175.449 174.600 0.050 0.000 0.970 212 S CA -0.320 57.903 58.200 0.038 0.000 0.912 212 S CB 0.532 63.763 63.200 0.052 0.000 0.790 212 S HN 0.198 nan 8.310 nan 0.000 0.504 213 L N 2.314 123.572 121.223 0.059 0.000 2.453 213 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 213 L C -0.439 176.456 176.870 0.042 0.000 1.182 213 L CA 0.220 55.120 54.840 0.100 0.000 0.858 213 L CB 0.415 42.546 42.059 0.119 0.000 1.120 213 L HN 0.141 nan 8.230 nan 0.000 0.474 214 L N 4.552 125.819 121.223 0.074 0.000 2.333 214 L HA 0.290 4.630 4.340 -0.000 0.000 0.280 214 L C -0.627 176.194 176.870 -0.082 0.000 1.004 214 L CA -0.764 53.972 54.840 -0.174 0.000 0.820 214 L CB 1.095 43.080 42.059 -0.124 0.000 1.247 214 L HN 0.555 nan 8.230 nan 0.000 0.416 215 Y N 0.167 120.400 120.300 -0.111 0.000 4.177 215 Y HA -0.311 4.239 4.550 -0.000 0.000 0.227 215 Y C 1.413 177.017 175.900 -0.494 0.000 1.154 215 Y CA 0.853 58.710 58.100 -0.404 0.000 1.887 215 Y CB -2.161 35.892 38.460 -0.678 0.000 1.594 215 Y HN 0.709 nan 8.280 nan 0.000 0.668 216 D N 0.544 120.936 120.400 -0.013 0.000 2.158 216 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 216 D C 1.665 177.993 176.300 0.047 0.000 0.995 216 D CA 2.214 56.310 54.000 0.160 0.000 0.846 216 D CB 0.228 41.153 40.800 0.208 0.000 0.941 216 D HN 0.585 nan 8.370 nan 0.000 0.456 217 E N 0.207 120.376 120.200 -0.051 0.000 2.110 217 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 217 E C 1.923 178.416 176.600 -0.178 0.000 0.988 217 E CA 1.088 57.445 56.400 -0.071 0.000 0.804 217 E CB -0.272 29.384 29.700 -0.074 0.000 0.745 217 E HN 0.518 nan 8.360 nan 0.000 0.458 218 E N -0.440 119.564 120.200 -0.326 0.000 2.047 218 E HA -0.165 4.184 4.350 -0.000 0.000 0.191 218 E C 1.434 177.653 176.600 -0.635 0.000 0.987 218 E CA 0.958 57.051 56.400 -0.511 0.000 0.799 218 E CB -0.091 29.254 29.700 -0.591 0.000 0.752 218 E HN 0.170 nan 8.360 nan 0.000 0.449 219 F N 0.949 120.696 119.950 -0.339 0.000 2.146 219 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 219 F C 2.559 178.257 175.800 -0.171 0.000 1.096 219 F CA 1.344 59.111 58.000 -0.388 0.000 1.275 219 F CB -1.166 37.462 39.000 -0.620 0.000 1.008 219 F HN 0.047 nan 8.300 nan 0.000 0.480 220 T N -0.172 114.475 114.554 0.155 0.000 2.720 220 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 220 T C 2.327 177.095 174.700 0.112 0.000 1.037 220 T CA 1.886 64.136 62.100 0.251 0.000 1.144 220 T CB -0.614 68.386 68.868 0.221 0.000 0.864 220 T HN 0.421 nan 8.240 nan 0.000 0.444 221 S N 0.850 116.515 115.700 -0.057 0.000 2.400 221 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 221 S C 1.799 176.388 174.600 -0.018 0.000 1.025 221 S CA 1.071 59.221 58.200 -0.082 0.000 0.993 221 S CB -0.853 62.256 63.200 -0.152 0.000 0.808 221 S HN 0.532 nan 8.310 nan 0.000 0.478 222 Y N 1.736 122.029 120.300 -0.012 0.000 2.352 222 Y HA 0.210 4.760 4.550 -0.001 0.000 0.292 222 Y C 2.223 178.160 175.900 0.062 0.000 1.136 222 Y CA -0.189 57.835 58.100 -0.127 0.000 1.227 222 Y CB -0.762 37.272 38.460 -0.710 0.000 0.991 222 Y HN 0.240 nan 8.280 nan 0.000 0.545 223 L N -0.459 120.991 121.223 0.378 0.000 2.083 223 L HA -0.251 4.088 4.340 -0.000 0.000 0.209 223 L C 2.004 178.964 176.870 0.151 0.000 1.083 223 L CA 1.364 56.401 54.840 0.328 0.000 0.752 223 L CB -0.253 41.972 42.059 0.277 0.000 0.899 223 L HN 0.084 nan 8.230 nan 0.000 0.433 224 K N -0.443 120.018 120.400 0.102 0.000 2.243 224 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 224 K C 1.959 178.544 176.600 -0.025 0.000 1.051 224 K CA 0.876 57.181 56.287 0.030 0.000 0.970 224 K CB -0.149 32.361 32.500 0.016 0.000 0.755 224 K HN 0.347 nan 8.250 nan 0.000 0.465 225 Q N -1.218 118.562 119.800 -0.033 0.000 2.339 225 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 225 Q C -0.132 175.567 176.000 -0.501 0.000 0.925 225 Q CA 0.684 56.341 55.803 -0.242 0.000 0.898 225 Q CB 0.366 28.954 28.738 -0.250 0.000 1.013 225 Q HN 0.276 nan 8.270 nan 0.000 0.504 226 Y N 0.178 120.415 120.300 -0.105 0.000 2.495 226 Y HA 0.223 4.772 4.550 -0.001 0.000 0.362 226 Y C -1.799 174.058 175.900 -0.071 0.000 0.956 226 Y CA -2.028 55.983 58.100 -0.148 0.000 1.127 226 Y CB 0.976 39.160 38.460 -0.461 0.000 1.173 226 Y HN 0.073 nan 8.280 nan 0.000 0.639 227 P HA -0.168 nan 4.420 nan 0.000 0.221 227 P C 0.730 178.038 177.300 0.014 0.000 1.145 227 P CA 1.521 64.638 63.100 0.029 0.000 0.795 227 P CB 0.622 32.320 31.700 -0.004 0.000 0.775 228 D N -1.094 119.328 120.400 0.036 0.000 2.350 228 D HA 0.016 4.655 4.640 -0.000 0.000 0.213 228 D C 0.841 177.178 176.300 0.063 0.000 1.031 228 D CA 0.488 54.503 54.000 0.025 0.000 0.861 228 D CB -0.270 40.544 40.800 0.023 0.000 0.926 228 D HN 0.128 nan 8.370 nan 0.000 0.520 229 N N -1.264 117.522 118.700 0.143 0.000 2.159 229 N HA 0.161 4.901 4.740 -0.000 0.000 0.217 229 N C -0.934 174.815 175.510 0.398 0.000 1.223 229 N CA -0.260 52.938 53.050 0.248 0.000 0.896 229 N CB 1.188 39.908 38.487 0.388 0.000 1.064 229 N HN -0.044 nan 8.380 nan 0.000 0.518 230 F N 1.101 121.063 119.950 0.020 0.000 2.569 230 F HA 0.557 5.085 4.527 0.001 0.000 0.312 230 F C -1.263 174.473 175.800 -0.107 0.000 1.109 230 F CA -0.885 57.117 58.000 0.003 0.000 0.919 230 F CB 1.330 40.225 39.000 -0.174 0.000 1.211 230 F HN -0.305 nan 8.300 nan 0.000 0.446 231 R N 3.972 123.855 120.500 -1.029 0.000 2.744 231 R HA 0.521 4.861 4.340 -0.000 0.000 0.279 231 R C -2.236 173.422 176.300 -1.070 0.000 0.977 231 R CA -1.121 54.331 56.100 -1.080 0.000 0.906 231 R CB 2.696 32.013 30.300 -1.639 0.000 1.197 231 R HN 0.615 nan 8.270 nan 0.000 0.463 232 Y N 1.541 121.374 120.300 -0.778 0.000 2.362 232 Y HA 0.366 4.918 4.550 0.003 0.000 0.326 232 Y C -1.819 173.936 175.900 -0.241 0.000 1.083 232 Y CA -1.239 56.584 58.100 -0.462 0.000 1.073 232 Y CB 1.665 39.963 38.460 -0.270 0.000 1.211 232 Y HN 0.597 nan 8.280 nan 0.000 0.433 233 D N 5.871 126.069 120.400 -0.336 0.000 2.780 233 D HA 0.388 5.028 4.640 -0.000 0.000 0.242 233 D C -1.140 175.016 176.300 -0.241 0.000 1.135 233 D CA -0.667 53.139 54.000 -0.324 0.000 0.859 233 D CB 2.609 43.258 40.800 -0.251 0.000 1.530 233 D HN 0.479 nan 8.370 nan 0.000 0.493 234 K N 0.509 120.790 120.400 -0.197 0.000 2.267 234 K HA 0.792 5.112 4.320 -0.000 0.000 0.246 234 K C -0.976 175.647 176.600 0.037 0.000 0.954 234 K CA -0.921 55.323 56.287 -0.070 0.000 0.824 234 K CB 2.459 34.866 32.500 -0.155 0.000 1.167 234 K HN 0.380 nan 8.250 nan 0.000 0.431 235 A N 3.066 125.936 122.820 0.083 0.000 2.353 235 A HA 0.508 4.828 4.320 -0.000 0.000 0.299 235 A C -1.060 176.553 177.584 0.048 0.000 1.089 235 A CA -0.759 51.321 52.037 0.072 0.000 0.736 235 A CB 0.367 19.438 19.000 0.118 0.000 1.195 235 A HN 0.625 nan 8.150 nan 0.000 0.447 236 L N 3.169 124.395 121.223 0.006 0.000 2.276 236 L HA 0.299 4.639 4.340 -0.000 0.000 0.286 236 L C 1.568 178.400 176.870 -0.064 0.000 1.024 236 L CA -0.361 54.477 54.840 -0.004 0.000 0.826 236 L CB 1.637 43.695 42.059 -0.001 0.000 1.211 236 L HN 0.904 nan 8.230 nan 0.000 0.422 237 S N 2.572 118.223 115.700 -0.082 0.000 2.469 237 S HA -0.074 4.396 4.470 -0.000 0.000 0.238 237 S C 1.210 175.719 174.600 -0.151 0.000 0.998 237 S CA 0.597 58.668 58.200 -0.215 0.000 0.957 237 S CB -0.083 63.018 63.200 -0.165 0.000 0.764 237 S HN 0.733 nan 8.310 nan 0.000 0.514 238 R N 0.347 120.805 120.500 -0.070 0.000 2.659 238 R HA 0.351 4.691 4.340 -0.000 0.000 0.418 238 R C 0.538 176.817 176.300 -0.036 0.000 1.076 238 R CA 0.377 56.449 56.100 -0.046 0.000 1.093 238 R CB 0.179 30.468 30.300 -0.019 0.000 1.400 238 R HN 0.717 nan 8.270 nan 0.000 0.583 239 E N 0.320 120.495 120.200 -0.043 0.000 2.662 239 E HA 0.090 4.440 4.350 -0.000 0.000 0.187 239 E C -0.701 175.880 176.600 -0.032 0.000 0.924 239 E CA -0.006 56.377 56.400 -0.028 0.000 1.330 239 E CB 0.757 30.449 29.700 -0.014 0.000 1.136 239 E HN 0.105 nan 8.360 nan 0.000 0.569 240 Q N 0.816 120.586 119.800 -0.050 0.000 2.456 240 Q HA 0.405 4.744 4.340 -0.000 0.000 0.283 240 Q C -0.891 175.073 176.000 -0.059 0.000 1.084 240 Q CA -1.008 54.767 55.803 -0.046 0.000 0.801 240 Q CB 2.428 31.142 28.738 -0.041 0.000 1.434 240 Q HN -0.033 nan 8.270 nan 0.000 0.419 247 K N 0.749 121.102 120.400 -0.079 0.000 2.202 247 K HA 0.547 4.867 4.320 -0.000 0.000 0.238 247 K C 0.382 176.819 176.600 -0.273 0.000 1.070 247 K CA -0.416 55.767 56.287 -0.173 0.000 0.859 247 K CB 0.667 33.029 32.500 -0.230 0.000 1.140 247 K HN 0.420 nan 8.250 nan 0.000 0.515 248 M N 1.729 121.139 119.600 -0.317 0.000 2.063 248 M HA 0.241 4.721 4.480 -0.000 0.000 0.348 248 M C -1.600 174.447 176.300 -0.422 0.000 1.180 248 M CA -0.057 55.073 55.300 -0.283 0.000 1.059 248 M CB 0.240 32.773 32.600 -0.113 0.000 1.544 248 M HN 0.367 nan 8.290 nan 0.000 0.447 249 Y N 2.190 122.513 120.300 0.038 0.000 2.602 249 Y HA 0.361 4.910 4.550 -0.002 0.000 0.330 249 Y C 0.783 176.720 175.900 0.061 0.000 1.114 249 Y CA -0.832 57.296 58.100 0.046 0.000 1.182 249 Y CB 0.922 39.400 38.460 0.031 0.000 1.305 249 Y HN 0.378 nan 8.280 nan 0.000 0.502 250 V N 1.644 121.730 119.914 0.286 0.000 2.392 250 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 250 V C 2.121 178.284 176.094 0.115 0.000 1.059 250 V CA 2.439 64.856 62.300 0.194 0.000 1.051 250 V CB -0.383 31.550 31.823 0.184 0.000 0.658 250 V HN 0.935 nan 8.190 nan 0.000 0.455 251 Q N -0.853 119.013 119.800 0.109 0.000 2.170 251 Q HA -0.251 4.089 4.340 -0.000 0.000 0.203 251 Q C 1.616 177.640 176.000 0.040 0.000 0.976 251 Q CA 2.086 57.911 55.803 0.036 0.000 0.858 251 Q CB -0.833 27.915 28.738 0.017 0.000 0.907 251 Q HN 0.613 nan 8.270 nan 0.000 0.433 252 D N 1.130 121.586 120.400 0.093 0.000 2.144 252 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 252 D C 1.796 178.136 176.300 0.067 0.000 0.978 252 D CA 0.871 54.909 54.000 0.064 0.000 0.833 252 D CB 0.040 40.879 40.800 0.065 0.000 0.961 252 D HN 0.200 nan 8.370 nan 0.000 0.470 253 K N 0.625 121.104 120.400 0.131 0.000 2.103 253 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 253 K C 2.326 179.088 176.600 0.270 0.000 1.052 253 K CA 0.165 56.607 56.287 0.258 0.000 0.945 253 K CB -0.218 32.554 32.500 0.453 0.000 0.722 253 K HN 0.247 nan 8.250 nan 0.000 0.443 254 I N 1.055 121.629 120.570 0.005 0.000 2.361 254 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 254 I C 2.516 178.622 176.117 -0.019 0.000 1.133 254 I CA 1.090 62.282 61.300 -0.179 0.000 1.413 254 I CB -0.160 37.650 38.000 -0.316 0.000 1.073 254 I HN 0.282 nan 8.210 nan 0.000 0.424 255 E N 1.346 121.535 120.200 -0.017 0.000 2.072 255 E HA -0.305 4.045 4.350 -0.000 0.000 0.191 255 E C 2.090 178.664 176.600 -0.044 0.000 0.985 255 E CA 1.388 57.764 56.400 -0.040 0.000 0.801 255 E CB -0.057 29.616 29.700 -0.044 0.000 0.750 255 E HN 0.497 nan 8.360 nan 0.000 0.452 256 E N -0.640 119.523 120.200 -0.061 0.000 2.130 256 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 256 E C 0.518 176.957 176.600 -0.269 0.000 0.998 256 E CA 1.192 57.469 56.400 -0.205 0.000 0.806 256 E CB -0.074 29.441 29.700 -0.308 0.000 0.738 256 E HN 0.430 nan 8.360 nan 0.000 0.459 257 Y N 0.355 120.724 120.300 0.115 0.000 2.708 257 Y HA 0.180 4.731 4.550 0.001 0.000 0.287 257 Y C 1.886 177.849 175.900 0.105 0.000 1.145 257 Y CA 0.198 58.402 58.100 0.174 0.000 1.249 257 Y CB 0.400 39.042 38.460 0.303 0.000 1.152 257 Y HN 0.135 nan 8.280 nan 0.000 0.532 258 S N -1.015 114.755 115.700 0.117 0.000 2.387 258 S HA -0.230 4.240 4.470 -0.000 0.000 0.230 258 S C 1.515 176.166 174.600 0.085 0.000 1.035 258 S CA 1.888 60.119 58.200 0.052 0.000 1.014 258 S CB -0.138 62.986 63.200 -0.127 0.000 0.836 258 S HN 0.371 nan 8.310 nan 0.000 0.466 259 D N 1.705 122.151 120.400 0.077 0.000 2.117 259 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 259 D C 2.192 178.623 176.300 0.219 0.000 0.987 259 D CA 1.433 55.497 54.000 0.107 0.000 0.829 259 D CB -0.433 40.416 40.800 0.081 0.000 0.961 259 D HN 0.651 nan 8.370 nan 0.000 0.460 260 E N 0.359 120.725 120.200 0.277 0.000 2.051 260 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 260 E C 2.466 179.264 176.600 0.331 0.000 0.991 260 E CA 0.546 57.146 56.400 0.334 0.000 0.799 260 E CB -0.130 29.865 29.700 0.492 0.000 0.748 260 E HN 0.313 nan 8.360 nan 0.000 0.449 261 I N 0.466 121.222 120.570 0.310 0.000 2.163 261 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 261 I C 2.232 178.520 176.117 0.284 0.000 1.085 261 I CA 1.120 62.556 61.300 0.227 0.000 1.347 261 I CB -0.245 37.819 38.000 0.106 0.000 1.044 261 I HN 0.010 nan 8.210 nan 0.000 0.408 262 F N 1.437 121.448 119.950 0.100 0.000 2.171 262 F HA -0.236 4.291 4.527 -0.001 0.000 0.300 262 F C 2.528 178.392 175.800 0.107 0.000 1.090 262 F CA 1.792 59.859 58.000 0.112 0.000 1.293 262 F CB -0.672 38.390 39.000 0.103 0.000 1.013 262 F HN 0.090 nan 8.300 nan 0.000 0.486 263 K N 0.518 121.093 120.400 0.292 0.000 2.057 263 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 263 K C 1.918 178.604 176.600 0.144 0.000 1.050 263 K CA 1.633 58.036 56.287 0.192 0.000 0.935 263 K CB -0.711 31.895 32.500 0.176 0.000 0.715 263 K HN 0.280 nan 8.250 nan 0.000 0.439 264 L N 0.987 122.308 121.223 0.163 0.000 2.083 264 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 264 L C 2.524 179.435 176.870 0.069 0.000 1.083 264 L CA 1.024 55.942 54.840 0.129 0.000 0.752 264 L CB -0.392 41.776 42.059 0.182 0.000 0.899 264 L HN 0.223 nan 8.230 nan 0.000 0.433 265 L N -0.653 120.596 121.223 0.043 0.000 2.093 265 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 265 L C 2.047 178.901 176.870 -0.027 0.000 1.085 265 L CA 0.865 55.694 54.840 -0.019 0.000 0.755 265 L CB -0.541 41.468 42.059 -0.084 0.000 0.904 265 L HN 0.252 nan 8.230 nan 0.000 0.435 266 D N 0.134 120.538 120.400 0.005 0.000 2.219 266 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 266 D C 1.989 178.294 176.300 0.009 0.000 0.970 266 D CA 1.261 55.266 54.000 0.010 0.000 0.851 266 D CB -0.116 40.715 40.800 0.051 0.000 0.943 266 D HN 0.323 nan 8.370 nan 0.000 0.488 267 G N -1.047 107.765 108.800 0.020 0.000 2.985 267 G HA2 0.307 4.267 3.960 -0.000 0.000 0.209 267 G HA3 0.307 4.267 3.960 -0.000 0.000 0.209 267 G C 1.118 176.015 174.900 -0.006 0.000 1.165 267 G CA 0.380 45.491 45.100 0.017 0.000 0.776 267 G HN 0.408 nan 8.290 nan 0.000 0.541 268 G N -1.437 107.341 108.800 -0.036 0.000 2.168 268 G HA2 0.165 4.124 3.960 -0.000 0.000 0.197 268 G HA3 0.165 4.124 3.960 -0.000 0.000 0.197 268 G C 0.534 175.344 174.900 -0.151 0.000 0.997 268 G CA 0.067 45.116 45.100 -0.085 0.000 0.658 268 G HN 1.238 nan 8.290 nan 0.000 0.513 269 A N 0.751 123.517 122.820 -0.090 0.000 2.483 269 A HA 0.539 4.858 4.320 -0.000 0.000 0.238 269 A C 0.450 177.912 177.584 -0.203 0.000 1.070 269 A CA 0.121 52.110 52.037 -0.080 0.000 0.770 269 A CB 0.115 19.129 19.000 0.024 0.000 1.008 269 A HN 0.465 nan 8.150 nan 0.000 0.497 270 H N 0.261 119.331 119.070 0.000 0.000 2.487 270 H HA 0.516 5.072 4.556 -0.001 0.000 0.333 270 H C -0.719 174.558 175.328 -0.085 0.000 1.114 270 H CA 0.083 56.124 56.048 -0.012 0.000 1.310 270 H CB 1.581 31.395 29.762 0.086 0.000 1.462 270 H HN 0.619 nan 8.280 nan 0.000 0.516 271 I N 3.136 123.607 120.570 -0.165 0.000 2.582 271 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 271 I C -1.540 174.271 176.117 -0.509 0.000 1.066 271 I CA -0.743 60.398 61.300 -0.265 0.000 1.053 271 I CB 1.307 39.177 38.000 -0.215 0.000 1.241 271 I HN 0.391 nan 8.210 nan 0.000 0.421 272 Y N 6.141 126.230 120.300 -0.353 0.000 2.462 272 Y HA 0.606 5.155 4.550 -0.002 0.000 0.346 272 Y C -1.090 174.504 175.900 -0.509 0.000 0.976 272 Y CA -0.813 57.192 58.100 -0.159 0.000 1.044 272 Y CB 1.808 40.404 38.460 0.225 0.000 1.230 272 Y HN 0.285 nan 8.280 nan 0.000 0.455 273 F N 1.725 121.789 119.950 0.190 0.000 2.547 273 F HA 0.657 5.182 4.527 -0.003 0.000 0.316 273 F C -0.415 175.495 175.800 0.184 0.000 1.121 273 F CA -0.893 57.187 58.000 0.133 0.000 0.911 273 F CB 1.808 40.761 39.000 -0.079 0.000 1.179 273 F HN 0.550 nan 8.300 nan 0.000 0.443 274 C N 2.342 121.847 119.300 0.341 0.000 2.985 274 C HA 0.944 5.404 4.460 -0.000 0.000 0.314 274 C C 0.001 175.018 174.990 0.046 0.000 1.215 274 C CA 0.563 59.661 59.018 0.134 0.000 1.414 274 C CB 0.856 28.553 27.740 -0.071 0.000 1.842 274 C HN 1.326 nan 8.230 nan 0.000 0.477 275 G N 3.237 111.933 108.800 -0.173 0.000 2.250 275 G HA2 0.117 4.077 3.960 -0.000 0.000 0.252 275 G HA3 0.117 4.077 3.960 -0.000 0.000 0.252 275 G C -1.478 172.992 174.900 -0.717 0.000 1.325 275 G CA -0.663 44.229 45.100 -0.347 0.000 1.091 275 G HN 0.953 nan 8.290 nan 0.000 0.476 276 L N 1.839 122.818 121.223 -0.407 0.000 2.462 276 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 276 L C 2.338 179.088 176.870 -0.200 0.000 1.166 276 L CA 0.321 54.974 54.840 -0.313 0.000 0.880 276 L CB 1.045 43.035 42.059 -0.115 0.000 1.142 276 L HN 0.910 nan 8.230 nan 0.000 0.473 277 K N 2.367 122.664 120.400 -0.172 0.000 2.228 277 K HA -0.178 4.141 4.320 -0.000 0.000 0.205 277 K C 1.548 178.110 176.600 -0.063 0.000 1.045 277 K CA 1.525 57.759 56.287 -0.088 0.000 0.931 277 K CB -0.445 32.032 32.500 -0.039 0.000 0.727 277 K HN 0.792 nan 8.250 nan 0.000 0.458 278 G N 2.409 111.174 108.800 -0.059 0.000 2.501 278 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 278 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 278 G C 1.567 176.422 174.900 -0.075 0.000 1.114 278 G CA 0.925 45.991 45.100 -0.057 0.000 0.757 278 G HN 0.596 nan 8.290 nan 0.000 0.559 279 M N -1.350 118.209 119.600 -0.067 0.000 2.419 279 M HA 0.207 4.686 4.480 -0.000 0.000 0.264 279 M C 2.235 178.494 176.300 -0.068 0.000 1.082 279 M CA 0.892 56.155 55.300 -0.060 0.000 1.119 279 M CB -0.355 32.243 32.600 -0.004 0.000 1.398 279 M HN -0.039 nan 8.290 nan 0.000 0.453 280 M N 1.284 120.840 119.600 -0.073 0.000 2.086 280 M HA 0.013 4.492 4.480 -0.000 0.000 0.261 280 M C -0.454 175.800 176.300 -0.076 0.000 1.067 280 M CA 1.502 56.745 55.300 -0.095 0.000 1.116 280 M CB -2.644 29.900 32.600 -0.093 0.000 1.348 280 M HN 0.129 nan 8.290 nan 0.000 0.407 281 P HA -0.101 nan 4.420 nan 0.000 0.215 281 P C 1.611 178.873 177.300 -0.064 0.000 1.157 281 P CA 1.950 65.019 63.100 -0.051 0.000 0.874 281 P CB -0.496 31.174 31.700 -0.050 0.000 0.790 282 G N -0.392 108.354 108.800 -0.089 0.000 2.418 282 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 282 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 282 G C 1.591 176.445 174.900 -0.077 0.000 1.158 282 G CA 0.587 45.630 45.100 -0.095 0.000 0.771 282 G HN 0.235 nan 8.290 nan 0.000 0.545 283 I N 0.136 120.663 120.570 -0.073 0.000 2.179 283 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 283 I C 3.026 179.078 176.117 -0.108 0.000 1.088 283 I CA 0.982 62.243 61.300 -0.066 0.000 1.357 283 I CB -0.151 37.824 38.000 -0.041 0.000 1.051 283 I HN 0.141 nan 8.210 nan 0.000 0.409 284 Q N 0.365 120.114 119.800 -0.085 0.000 2.170 284 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 284 Q C 1.739 177.658 176.000 -0.134 0.000 0.976 284 Q CA 1.399 57.155 55.803 -0.078 0.000 0.858 284 Q CB -0.365 28.395 28.738 0.036 0.000 0.907 284 Q HN 0.531 nan 8.270 nan 0.000 0.433 285 D N -0.198 120.146 120.400 -0.092 0.000 2.117 285 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 285 D C 1.795 178.021 176.300 -0.122 0.000 0.982 285 D CA 1.236 55.186 54.000 -0.084 0.000 0.828 285 D CB -0.117 40.650 40.800 -0.055 0.000 0.967 285 D HN 0.187 nan 8.370 nan 0.000 0.464 286 T N 1.170 115.645 114.554 -0.131 0.000 2.708 286 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 286 T C 2.229 176.796 174.700 -0.222 0.000 1.037 286 T CA 0.580 62.598 62.100 -0.137 0.000 1.146 286 T CB -0.242 68.565 68.868 -0.102 0.000 0.865 286 T HN 0.110 nan 8.240 nan 0.000 0.435 287 L N 0.463 121.463 121.223 -0.372 0.000 2.083 287 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 287 L C 2.777 179.298 176.870 -0.582 0.000 1.083 287 L CA 1.270 55.733 54.840 -0.629 0.000 0.752 287 L CB -0.443 40.793 42.059 -1.370 0.000 0.899 287 L HN 0.158 nan 8.230 nan 0.000 0.433 288 K N 0.473 120.582 120.400 -0.484 0.000 2.057 288 K HA -0.176 4.143 4.320 -0.000 0.000 0.207 288 K C 2.138 178.706 176.600 -0.054 0.000 1.049 288 K CA 1.343 57.553 56.287 -0.128 0.000 0.931 288 K CB 0.069 32.571 32.500 0.002 0.000 0.714 288 K HN 0.285 nan 8.250 nan 0.000 0.440 289 K N 0.247 120.590 120.400 -0.094 0.000 2.097 289 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 289 K C 2.052 178.596 176.600 -0.094 0.000 1.049 289 K CA 1.128 57.373 56.287 -0.070 0.000 0.933 289 K CB -0.099 32.360 32.500 -0.070 0.000 0.717 289 K HN -0.035 nan 8.250 nan 0.000 0.442 290 V N 1.581 121.405 119.914 -0.150 0.000 2.343 290 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 290 V C 2.415 178.359 176.094 -0.250 0.000 1.051 290 V CA 2.041 64.198 62.300 -0.238 0.000 1.036 290 V CB -0.643 30.970 31.823 -0.351 0.000 0.654 290 V HN 0.362 nan 8.190 nan 0.000 0.451 291 A N -0.496 122.265 122.820 -0.098 0.000 1.908 291 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 291 A C 2.163 179.772 177.584 0.041 0.000 1.181 291 A CA 2.144 54.231 52.037 0.083 0.000 0.627 291 A CB -0.552 18.680 19.000 0.388 0.000 0.818 291 A HN 0.573 nan 8.150 nan 0.000 0.445 292 E N -0.518 119.699 120.200 0.029 0.000 2.085 292 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 292 E C 2.293 178.887 176.600 -0.011 0.000 0.994 292 E CA 1.212 57.624 56.400 0.021 0.000 0.801 292 E CB -0.095 29.613 29.700 0.013 0.000 0.743 292 E HN 0.535 nan 8.360 nan 0.000 0.453 293 R N -0.256 120.216 120.500 -0.046 0.000 2.120 293 R HA -0.045 4.294 4.340 -0.000 0.000 0.234 293 R C 2.091 178.360 176.300 -0.051 0.000 1.123 293 R CA 1.151 57.219 56.100 -0.054 0.000 0.975 293 R CB -0.065 30.186 30.300 -0.083 0.000 0.866 293 R HN 0.073 nan 8.270 nan 0.000 0.446 294 R N -0.724 119.737 120.500 -0.065 0.000 2.275 294 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 294 R C 0.897 177.198 176.300 0.002 0.000 0.989 294 R CA 0.598 56.671 56.100 -0.045 0.000 1.016 294 R CB 0.447 30.702 30.300 -0.075 0.000 0.918 294 R HN 0.357 nan 8.270 nan 0.000 0.473 295 G N 1.494 110.301 108.800 0.012 0.000 2.149 295 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 295 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 295 G C -0.391 174.540 174.900 0.052 0.000 1.018 295 G CA -0.125 44.992 45.100 0.028 0.000 0.728 295 G HN 0.364 nan 8.290 nan 0.000 0.508 296 E N -0.340 119.910 120.200 0.082 0.000 2.249 296 E HA 0.617 4.967 4.350 -0.000 0.000 0.263 296 E C -0.277 176.404 176.600 0.135 0.000 0.950 296 E CA -0.577 55.896 56.400 0.123 0.000 0.827 296 E CB 1.711 31.535 29.700 0.207 0.000 1.220 296 E HN 0.167 nan 8.360 nan 0.000 0.411 297 S N 1.482 117.250 115.700 0.113 0.000 2.422 297 S HA 0.050 4.520 4.470 -0.000 0.000 0.298 297 S C 0.350 175.035 174.600 0.142 0.000 1.118 297 S CA -0.703 57.557 58.200 0.101 0.000 1.083 297 S CB 0.269 63.484 63.200 0.025 0.000 0.971 297 S HN 0.760 nan 8.310 nan 0.000 0.478 298 W N 5.182 126.496 121.300 0.023 0.000 2.363 298 W HA -0.150 4.514 4.660 0.008 0.000 0.296 298 W C 0.567 177.046 176.519 -0.066 0.000 1.212 298 W CA 1.373 58.724 57.345 0.011 0.000 1.260 298 W CB -0.145 29.332 29.460 0.029 0.000 1.131 298 W HN 0.734 nan 8.180 nan 0.000 0.530 299 D N 0.343 120.618 120.400 -0.208 0.000 2.123 299 D HA -0.256 4.383 4.640 -0.000 0.000 0.196 299 D C 1.973 178.049 176.300 -0.374 0.000 0.992 299 D CA 1.747 55.542 54.000 -0.342 0.000 0.833 299 D CB -0.600 40.110 40.800 -0.150 0.000 0.954 299 D HN 0.321 nan 8.370 nan 0.000 0.455 300 Q N 0.232 119.887 119.800 -0.242 0.000 2.123 300 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 300 Q C 2.022 177.842 176.000 -0.300 0.000 0.966 300 Q CA 1.046 56.718 55.803 -0.218 0.000 0.845 300 Q CB 0.153 28.821 28.738 -0.117 0.000 0.907 300 Q HN 0.054 nan 8.270 nan 0.000 0.439 301 K N -0.260 119.926 120.400 -0.357 0.000 2.057 301 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 301 K C 1.829 178.029 176.600 -0.667 0.000 1.049 301 K CA 1.025 57.065 56.287 -0.412 0.000 0.931 301 K CB -0.183 32.134 32.500 -0.305 0.000 0.714 301 K HN 0.160 nan 8.250 nan 0.000 0.440 302 L N 0.620 121.187 121.223 -1.094 0.000 2.083 302 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 302 L C 2.048 178.494 176.870 -0.707 0.000 1.083 302 L CA 2.032 56.173 54.840 -1.164 0.000 0.752 302 L CB -0.682 40.468 42.059 -1.515 0.000 0.899 302 L HN 0.213 nan 8.230 nan 0.000 0.433 303 A N -1.242 121.265 122.820 -0.523 0.000 1.933 303 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 303 A C 2.327 179.743 177.584 -0.280 0.000 1.175 303 A CA 1.781 53.610 52.037 -0.346 0.000 0.628 303 A CB -0.642 18.202 19.000 -0.261 0.000 0.814 303 A HN 0.654 nan 8.150 nan 0.000 0.444 304 Q N -0.461 119.171 119.800 -0.280 0.000 2.079 304 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 304 Q C 1.993 177.878 176.000 -0.192 0.000 0.974 304 Q CA 1.187 56.870 55.803 -0.200 0.000 0.840 304 Q CB -0.173 28.460 28.738 -0.174 0.000 0.898 304 Q HN 0.698 nan 8.270 nan 0.000 0.430 305 L N 0.423 121.494 121.223 -0.254 0.000 2.093 305 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 305 L C 2.441 179.229 176.870 -0.137 0.000 1.085 305 L CA 1.167 55.901 54.840 -0.176 0.000 0.755 305 L CB -0.295 41.659 42.059 -0.175 0.000 0.904 305 L HN 0.140 nan 8.230 nan 0.000 0.435 306 K N 0.330 120.602 120.400 -0.213 0.000 2.057 306 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 306 K C 2.138 178.689 176.600 -0.081 0.000 1.050 306 K CA 1.205 57.411 56.287 -0.135 0.000 0.935 306 K CB -0.103 32.280 32.500 -0.195 0.000 0.715 306 K HN 0.148 nan 8.250 nan 0.000 0.439 307 K N 1.179 121.518 120.400 -0.103 0.000 2.147 307 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 307 K C 1.286 177.863 176.600 -0.038 0.000 1.049 307 K CA 1.357 57.604 56.287 -0.065 0.000 0.936 307 K CB 0.103 32.557 32.500 -0.077 0.000 0.722 307 K HN 0.051 nan 8.250 nan 0.000 0.446 308 N N 1.045 119.716 118.700 -0.050 0.000 2.398 308 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 308 N C -0.629 174.883 175.510 0.004 0.000 1.122 308 N CA 0.389 53.422 53.050 -0.028 0.000 0.866 308 N CB 0.621 39.074 38.487 -0.056 0.000 0.970 308 N HN 0.098 nan 8.380 nan 0.000 0.462 309 K N 0.110 120.517 120.400 0.011 0.000 3.117 309 K HA -0.199 4.121 4.320 -0.000 0.000 0.269 309 K C 0.229 176.854 176.600 0.040 0.000 1.098 309 K CA 0.455 56.781 56.287 0.065 0.000 0.785 309 K CB -2.168 30.427 32.500 0.157 0.000 1.242 309 K HN 0.485 nan 8.250 nan 0.000 0.491 310 Q N -1.196 118.544 119.800 -0.099 0.000 2.319 310 Q HA 0.105 4.445 4.340 -0.000 0.000 0.209 310 Q C 0.093 175.889 176.000 -0.340 0.000 0.884 310 Q CA -0.078 55.604 55.803 -0.201 0.000 0.938 310 Q CB 0.560 29.184 28.738 -0.190 0.000 1.098 310 Q HN 0.418 nan 8.270 nan 0.000 0.517 311 W N 1.910 122.856 121.300 -0.589 0.000 2.329 311 W HA 0.273 4.931 4.660 -0.003 0.000 0.312 311 W C -1.354 174.873 176.519 -0.486 0.000 1.054 311 W CA -0.211 56.903 57.345 -0.385 0.000 1.245 311 W CB 0.844 30.216 29.460 -0.146 0.000 1.255 311 W HN 0.110 nan 8.180 nan 0.000 0.436 312 H N 4.947 123.917 119.070 -0.166 0.000 2.658 312 H HA 0.455 5.010 4.556 -0.001 0.000 0.337 312 H C -0.833 174.522 175.328 0.046 0.000 1.009 312 H CA -0.590 55.456 56.048 -0.004 0.000 1.231 312 H CB 1.984 31.751 29.762 0.008 0.000 1.508 312 H HN 0.047 nan 8.280 nan 0.000 0.517 313 V N 2.835 122.863 119.914 0.191 0.000 2.638 313 V HA 0.244 4.364 4.120 -0.000 0.000 0.306 313 V C -0.134 176.080 176.094 0.200 0.000 1.052 313 V CA -0.702 61.714 62.300 0.194 0.000 0.885 313 V CB 2.645 34.531 31.823 0.105 0.000 0.999 313 V HN 0.754 nan 8.190 nan 0.000 0.424 314 E N 3.258 123.577 120.200 0.198 0.000 2.642 314 E HA 0.583 4.932 4.350 -0.000 0.000 0.284 314 E C -1.209 175.489 176.600 0.164 0.000 1.039 314 E CA -0.320 56.188 56.400 0.180 0.000 0.777 314 E CB 1.596 31.399 29.700 0.172 0.000 1.473 314 E HN 0.667 nan 8.360 nan 0.000 0.388 315 V N 1.056 121.038 119.914 0.112 0.000 2.960 315 V HA 0.866 4.986 4.120 -0.000 0.000 0.315 315 V C -0.893 175.212 176.094 0.017 0.000 1.087 315 V CA -0.662 61.600 62.300 -0.064 0.000 0.982 315 V CB 0.969 32.744 31.823 -0.079 0.000 1.039 315 V HN 0.545 nan 8.190 nan 0.000 0.437 316 Y N 0.000 120.314 120.300 0.023 0.000 2.660 316 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 316 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 316 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758