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 3aey_1_A DATA FIRST_RESID 2 DATA SEQUENCE RPPLIERYRN LLPVSEKTPV ISLLEGSTPL IPLKGPEEAR KKGIRLYAKY DATA SEQUENCE EGLNPTGSFK DRGMTLAVSK AVEGGAQAVA CASTGNTAAS AAAYAARAGI DATA SEQUENCE LAIVVLPAGY VALGKVAQSL VHGARIVQVE GNFDDALRLT QKLTEAFPVA DATA SEQUENCE LVNSVNPHRL EGQKTLAFEV VDELGDAPHY HALPVGNAGN ITAHWMGYKA DATA SEQUENCE YHALGKAKRL PRMLGFQAAG AAPLVLGRPV ERPETLATAI RIGNPASWQG DATA SEQUENCE AVRAKEESGG VIEAVTDEEI LFAYRYLARE EGIFCEPASA AAMAGVFKLL DATA SEQUENCE REGRLEPEST VVLTLTGHGL KDPATAERVA ELPPPVPARL EAVAAAAGLL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.011 0.000 0.893 2 R CA 0.000 56.111 56.100 0.018 0.000 0.921 2 R CB 0.000 30.313 30.300 0.021 0.000 0.687 3 P HA 0.501 nan 4.420 nan 0.000 0.280 3 P C -2.681 174.623 177.300 0.007 0.000 1.272 3 P CA -1.815 61.281 63.100 -0.006 0.000 0.819 3 P CB 0.274 31.955 31.700 -0.032 0.000 1.122 4 P HA 0.062 nan 4.420 nan 0.000 0.271 4 P C 1.021 178.341 177.300 0.032 0.000 1.220 4 P CA -0.256 62.862 63.100 0.031 0.000 0.768 4 P CB 0.289 32.005 31.700 0.027 0.000 0.848 5 L N 4.987 126.248 121.223 0.064 0.000 2.043 5 L HA -0.195 4.147 4.340 0.003 0.000 0.212 5 L C 1.859 178.799 176.870 0.118 0.000 1.075 5 L CA 1.862 56.764 54.840 0.104 0.000 0.752 5 L CB -0.955 41.173 42.059 0.116 0.000 0.891 5 L HN 0.400 nan 8.230 nan 0.000 0.432 6 I N -0.742 119.876 120.570 0.081 0.000 2.264 6 I HA -0.247 3.925 4.170 0.003 0.000 0.248 6 I C 2.309 178.461 176.117 0.058 0.000 1.111 6 I CA 1.021 62.365 61.300 0.074 0.000 1.382 6 I CB -0.366 37.657 38.000 0.038 0.000 1.060 6 I HN 0.341 nan 8.210 nan 0.000 0.418 7 E N 0.398 120.613 120.200 0.024 0.000 2.076 7 E HA -0.178 4.174 4.350 0.003 0.000 0.190 7 E C 2.145 178.716 176.600 -0.048 0.000 0.979 7 E CA 0.654 57.051 56.400 -0.004 0.000 0.807 7 E CB -0.304 29.388 29.700 -0.012 0.000 0.761 7 E HN 0.427 nan 8.360 nan 0.000 0.454 8 R N -0.024 120.411 120.500 -0.108 0.000 2.091 8 R HA -0.151 4.191 4.340 0.003 0.000 0.238 8 R C 0.727 176.766 176.300 -0.436 0.000 1.136 8 R CA 1.372 57.280 56.100 -0.321 0.000 0.959 8 R CB -0.021 29.998 30.300 -0.468 0.000 0.856 8 R HN 0.189 nan 8.270 nan 0.000 0.437 9 Y N -0.519 119.820 120.300 0.066 0.000 2.734 9 Y HA 0.268 4.820 4.550 0.003 0.000 0.278 9 Y C 1.408 177.347 175.900 0.066 0.000 1.108 9 Y CA -0.636 57.514 58.100 0.084 0.000 1.211 9 Y CB 0.382 38.958 38.460 0.193 0.000 1.182 9 Y HN 0.028 nan 8.280 nan 0.000 0.547 10 R N 1.081 121.654 120.500 0.123 0.000 2.113 10 R HA -0.223 4.119 4.340 0.003 0.000 0.244 10 R C 1.244 177.593 176.300 0.083 0.000 1.142 10 R CA 2.338 58.489 56.100 0.084 0.000 0.953 10 R CB -0.032 30.290 30.300 0.037 0.000 0.860 10 R HN 0.333 nan 8.270 nan 0.000 0.438 11 N N 0.451 119.194 118.700 0.071 0.000 2.443 11 N HA -0.114 4.628 4.740 0.003 0.000 0.184 11 N C 1.311 176.863 175.510 0.070 0.000 1.037 11 N CA 0.999 54.081 53.050 0.054 0.000 0.896 11 N CB 0.037 38.541 38.487 0.029 0.000 0.959 11 N HN 0.387 nan 8.380 nan 0.000 0.442 12 L N -0.138 121.155 121.223 0.118 0.000 2.640 12 L HA 0.298 4.640 4.340 0.003 0.000 0.230 12 L C 0.265 177.235 176.870 0.166 0.000 1.123 12 L CA 0.070 54.991 54.840 0.136 0.000 0.900 12 L CB 0.157 42.295 42.059 0.131 0.000 1.146 12 L HN -0.067 nan 8.230 nan 0.000 0.484 13 L N 0.820 122.127 121.223 0.140 0.000 2.330 13 L HA 0.413 4.755 4.340 0.003 0.000 0.271 13 L C -1.889 175.024 176.870 0.071 0.000 1.013 13 L CA -1.686 53.220 54.840 0.109 0.000 0.816 13 L CB 1.754 43.879 42.059 0.110 0.000 1.287 13 L HN -0.214 nan 8.230 nan 0.000 0.435 14 P HA 0.057 nan 4.420 nan 0.000 0.232 14 P C -0.717 176.586 177.300 0.005 0.000 1.738 14 P CA 0.143 63.273 63.100 0.050 0.000 0.948 14 P CB -0.294 31.466 31.700 0.100 0.000 1.943 15 V N -1.363 118.555 119.914 0.008 0.000 2.960 15 V HA 0.886 5.008 4.120 0.003 0.000 0.315 15 V C 0.001 176.095 176.094 0.001 0.000 1.087 15 V CA -0.947 61.346 62.300 -0.012 0.000 0.982 15 V CB 1.884 33.702 31.823 -0.009 0.000 1.039 15 V HN 0.331 nan 8.190 nan 0.000 0.437 16 S N 0.433 116.129 115.700 -0.006 0.000 2.811 16 S HA 0.562 5.034 4.470 0.003 0.000 0.311 16 S C 0.415 175.014 174.600 -0.002 0.000 1.152 16 S CA -0.534 57.666 58.200 -0.000 0.000 0.864 16 S CB 1.741 64.941 63.200 -0.000 0.000 1.226 16 S HN 0.733 nan 8.310 nan 0.000 0.541 17 E N 0.865 121.065 120.200 -0.000 0.000 2.268 17 E HA -0.035 4.317 4.350 0.003 0.000 0.195 17 E C 1.195 177.794 176.600 -0.002 0.000 0.995 17 E CA 0.873 57.273 56.400 -0.001 0.000 0.836 17 E CB -0.248 29.452 29.700 0.000 0.000 0.763 17 E HN 0.601 nan 8.360 nan 0.000 0.491 18 K N 0.538 120.936 120.400 -0.004 0.000 2.418 18 K HA 0.060 4.382 4.320 0.003 0.000 0.195 18 K C 0.465 177.059 176.600 -0.009 0.000 1.035 18 K CA 0.225 56.509 56.287 -0.005 0.000 1.003 18 K CB 0.153 32.651 32.500 -0.004 0.000 0.793 18 K HN -0.072 nan 8.250 nan 0.000 0.494 19 T N 4.360 118.906 114.554 -0.014 0.000 2.784 19 T HA 0.103 4.455 4.350 0.003 0.000 0.291 19 T C -2.474 172.217 174.700 -0.014 0.000 0.942 19 T CA -1.002 61.085 62.100 -0.023 0.000 1.161 19 T CB 0.705 69.553 68.868 -0.033 0.000 0.885 19 T HN -0.041 nan 8.240 nan 0.000 0.534 20 P HA 0.202 nan 4.420 nan 0.000 0.276 20 P C -0.630 176.670 177.300 0.001 0.000 1.253 20 P CA -0.436 62.663 63.100 -0.003 0.000 0.766 20 P CB 0.461 32.161 31.700 0.000 0.000 0.845 21 V N 6.021 125.939 119.914 0.008 0.000 2.370 21 V HA 0.086 4.208 4.120 0.003 0.000 0.257 21 V C 0.491 176.606 176.094 0.035 0.000 1.064 21 V CA -0.020 62.290 62.300 0.017 0.000 0.975 21 V CB -0.291 31.542 31.823 0.017 0.000 1.067 21 V HN 0.398 nan 8.190 nan 0.000 0.485 22 I N 4.701 125.304 120.570 0.054 0.000 2.282 22 I HA 0.366 4.538 4.170 0.003 0.000 0.290 22 I C 0.400 176.624 176.117 0.178 0.000 1.090 22 I CA 0.619 61.978 61.300 0.098 0.000 1.231 22 I CB 0.643 38.714 38.000 0.120 0.000 1.434 22 I HN 0.578 nan 8.210 nan 0.000 0.487 23 S N 6.152 121.931 115.700 0.132 0.000 2.548 23 S HA 0.699 5.171 4.470 0.003 0.000 0.286 23 S C 0.040 174.681 174.600 0.068 0.000 1.098 23 S CA -0.505 57.797 58.200 0.171 0.000 0.930 23 S CB 1.667 64.930 63.200 0.105 0.000 1.070 23 S HN 0.536 nan 8.310 nan 0.000 0.480 24 L N 4.078 125.342 121.223 0.068 0.000 3.066 24 L HA 0.472 4.814 4.340 0.003 0.000 0.265 24 L C -0.150 176.729 176.870 0.016 0.000 1.232 24 L CA -0.076 54.730 54.840 -0.056 0.000 1.031 24 L CB -0.077 41.835 42.059 -0.245 0.000 1.379 24 L HN 0.786 nan 8.230 nan 0.000 0.563 25 L N 0.838 122.095 121.223 0.056 0.000 3.608 25 L HA -0.209 4.133 4.340 0.003 0.000 0.422 25 L C 0.770 177.681 176.870 0.068 0.000 1.260 25 L CA 0.082 54.953 54.840 0.052 0.000 0.889 25 L CB -1.502 40.573 42.059 0.026 0.000 1.821 25 L HN 0.504 nan 8.230 nan 0.000 0.884 26 E N 1.336 121.602 120.200 0.109 0.000 2.416 26 E HA 0.524 4.876 4.350 0.003 0.000 0.254 26 E C 0.964 177.620 176.600 0.093 0.000 1.241 26 E CA 0.506 56.975 56.400 0.115 0.000 0.969 26 E CB 0.711 30.514 29.700 0.171 0.000 0.999 26 E HN 0.409 nan 8.360 nan 0.000 0.481 27 G N 0.172 109.025 108.800 0.090 0.000 2.741 27 G HA2 -0.233 3.729 3.960 0.003 0.000 0.222 27 G HA3 -0.233 3.729 3.960 0.003 0.000 0.222 27 G C -0.059 174.895 174.900 0.091 0.000 1.364 27 G CA 0.330 45.487 45.100 0.095 0.000 0.866 27 G HN 1.316 nan 8.290 nan 0.000 0.555 28 S N -0.809 114.954 115.700 0.105 0.000 3.631 28 S HA -0.163 4.309 4.470 0.003 0.000 0.366 28 S C 0.884 175.537 174.600 0.089 0.000 0.993 28 S CA 2.539 60.795 58.200 0.094 0.000 1.167 28 S CB -2.069 61.172 63.200 0.068 0.000 0.909 28 S HN 2.325 nan 8.310 nan 0.000 0.478 29 T N -0.785 113.829 114.554 0.100 0.000 2.899 29 T HA 0.579 4.931 4.350 0.003 0.000 0.284 29 T C -2.522 172.257 174.700 0.132 0.000 1.004 29 T CA -2.040 60.125 62.100 0.109 0.000 1.043 29 T CB 0.639 69.580 68.868 0.121 0.000 1.013 29 T HN -0.025 nan 8.240 nan 0.000 0.518 30 P HA 0.260 nan 4.420 nan 0.000 0.268 30 P C -0.968 176.445 177.300 0.188 0.000 1.205 30 P CA -0.510 62.694 63.100 0.173 0.000 0.771 30 P CB 0.269 32.097 31.700 0.213 0.000 0.858 31 L N 5.121 126.442 121.223 0.163 0.000 2.356 31 L HA 0.391 4.733 4.340 0.003 0.000 0.264 31 L C -0.805 176.185 176.870 0.200 0.000 1.029 31 L CA -0.181 54.763 54.840 0.173 0.000 0.897 31 L CB -0.311 41.830 42.059 0.136 0.000 1.256 31 L HN 0.237 nan 8.230 nan 0.000 0.444 32 I N 6.379 127.047 120.570 0.164 0.000 2.379 32 I HA 0.254 4.426 4.170 0.003 0.000 0.290 32 I C -1.928 174.236 176.117 0.078 0.000 1.063 32 I CA -1.672 59.694 61.300 0.109 0.000 1.351 32 I CB 0.708 38.725 38.000 0.030 0.000 1.410 32 I HN 0.440 nan 8.210 nan 0.000 0.505 33 P HA 0.179 nan 4.420 nan 0.000 0.276 33 P C -0.539 176.644 177.300 -0.196 0.000 1.253 33 P CA -0.090 62.879 63.100 -0.219 0.000 0.766 33 P CB 0.437 32.059 31.700 -0.131 0.000 0.845 34 L N 3.902 124.977 121.223 -0.247 0.000 2.395 34 L HA 0.206 4.548 4.340 0.003 0.000 0.269 34 L C 1.699 178.497 176.870 -0.120 0.000 1.133 34 L CA -0.285 54.470 54.840 -0.141 0.000 0.812 34 L CB 0.550 42.550 42.059 -0.098 0.000 1.125 34 L HN 0.394 nan 8.230 nan 0.000 0.452 35 K N 1.413 121.773 120.400 -0.066 0.000 2.057 35 K HA -0.030 4.292 4.320 0.003 0.000 0.207 35 K C 0.999 177.594 176.600 -0.008 0.000 1.049 35 K CA 1.296 57.559 56.287 -0.039 0.000 0.931 35 K CB -0.007 32.476 32.500 -0.028 0.000 0.714 35 K HN 0.869 nan 8.250 nan 0.000 0.440 36 G N 0.052 108.883 108.800 0.051 0.000 3.253 36 G HA2 0.283 4.245 3.960 0.003 0.000 0.175 36 G HA3 0.283 4.245 3.960 0.003 0.000 0.175 36 G C -2.751 172.151 174.900 0.004 0.000 1.098 36 G CA -0.768 44.372 45.100 0.066 0.000 0.790 36 G HN -0.114 nan 8.290 nan 0.000 0.648 37 P HA 0.267 nan 4.420 nan 0.000 0.275 37 P C -0.110 177.209 177.300 0.032 0.000 1.266 37 P CA -0.035 63.068 63.100 0.006 0.000 0.793 37 P CB 1.486 33.087 31.700 -0.165 0.000 1.074 38 E N 0.312 120.561 120.200 0.081 0.000 2.118 38 E HA -0.214 4.138 4.350 0.003 0.000 0.195 38 E C 1.752 178.369 176.600 0.029 0.000 0.992 38 E CA 1.722 58.155 56.400 0.055 0.000 0.804 38 E CB -0.712 29.028 29.700 0.068 0.000 0.741 38 E HN 0.511 nan 8.360 nan 0.000 0.458 39 E N 0.237 120.459 120.200 0.036 0.000 2.160 39 E HA -0.157 4.195 4.350 0.003 0.000 0.195 39 E C 1.801 178.391 176.600 -0.016 0.000 0.991 39 E CA 1.328 57.738 56.400 0.016 0.000 0.810 39 E CB -0.281 29.445 29.700 0.042 0.000 0.742 39 E HN 0.339 nan 8.360 nan 0.000 0.466 40 A N 1.235 124.032 122.820 -0.038 0.000 1.878 40 A HA -0.116 4.206 4.320 0.003 0.000 0.213 40 A C 2.116 179.681 177.584 -0.032 0.000 1.192 40 A CA 1.341 53.344 52.037 -0.056 0.000 0.619 40 A CB -0.412 18.530 19.000 -0.095 0.000 0.837 40 A HN 0.268 nan 8.150 nan 0.000 0.446 41 R N -0.313 120.174 120.500 -0.021 0.000 2.120 41 R HA -0.091 4.252 4.340 0.003 0.000 0.234 41 R C 1.560 177.857 176.300 -0.005 0.000 1.123 41 R CA 1.505 57.598 56.100 -0.012 0.000 0.975 41 R CB -0.387 29.910 30.300 -0.004 0.000 0.866 41 R HN 0.183 nan 8.270 nan 0.000 0.446 42 K N 1.347 121.745 120.400 -0.003 0.000 2.152 42 K HA -0.106 4.216 4.320 0.003 0.000 0.206 42 K C 1.348 177.945 176.600 -0.005 0.000 1.048 42 K CA 1.496 57.782 56.287 -0.002 0.000 0.933 42 K CB -0.025 32.475 32.500 -0.001 0.000 0.721 42 K HN 0.410 nan 8.250 nan 0.000 0.447 43 K N -0.464 119.930 120.400 -0.010 0.000 2.387 43 K HA 0.106 4.428 4.320 0.003 0.000 0.198 43 K C 0.639 177.235 176.600 -0.006 0.000 1.022 43 K CA 0.388 56.669 56.287 -0.010 0.000 1.128 43 K CB 0.612 33.102 32.500 -0.018 0.000 0.853 43 K HN 0.258 nan 8.250 nan 0.000 0.523 44 G N 2.118 110.916 108.800 -0.003 0.000 2.179 44 G HA2 -0.275 3.687 3.960 0.003 0.000 0.257 44 G HA3 -0.275 3.687 3.960 0.003 0.000 0.257 44 G C 0.067 174.973 174.900 0.010 0.000 1.010 44 G CA -0.030 45.072 45.100 0.005 0.000 0.736 44 G HN 0.287 nan 8.290 nan 0.000 0.513 45 I N 0.815 121.385 120.570 -0.001 0.000 2.395 45 I HA 0.380 4.552 4.170 0.003 0.000 0.289 45 I C 0.561 176.679 176.117 0.001 0.000 1.023 45 I CA -0.696 60.610 61.300 0.009 0.000 1.350 45 I CB 0.844 38.835 38.000 -0.015 0.000 1.409 45 I HN -0.072 nan 8.210 nan 0.000 0.507 46 R N 7.211 127.737 120.500 0.043 0.000 2.338 46 R HA 0.624 4.966 4.340 0.003 0.000 0.317 46 R C -0.892 175.395 176.300 -0.022 0.000 0.968 46 R CA -0.770 55.318 56.100 -0.020 0.000 0.849 46 R CB 1.601 31.926 30.300 0.041 0.000 1.128 46 R HN 0.556 nan 8.270 nan 0.000 0.448 47 L N 3.571 124.682 121.223 -0.186 0.000 2.325 47 L HA 0.558 4.901 4.340 0.003 0.000 0.278 47 L C -0.830 175.852 176.870 -0.313 0.000 1.023 47 L CA -0.992 53.776 54.840 -0.120 0.000 0.811 47 L CB 1.033 43.021 42.059 -0.118 0.000 1.249 47 L HN 0.424 nan 8.230 nan 0.000 0.431 48 Y N 0.590 120.884 120.300 -0.009 0.000 2.406 48 Y HA 0.607 5.158 4.550 0.003 0.000 0.340 48 Y C 0.022 175.913 175.900 -0.015 0.000 0.975 48 Y CA -0.830 57.269 58.100 -0.002 0.000 1.056 48 Y CB 2.189 40.659 38.460 0.016 0.000 1.210 48 Y HN 0.574 nan 8.280 nan 0.000 0.448 49 A N 2.987 125.879 122.820 0.119 0.000 2.258 49 A HA 0.613 4.935 4.320 0.003 0.000 0.316 49 A C -0.648 177.009 177.584 0.122 0.000 1.279 49 A CA -0.918 51.162 52.037 0.071 0.000 0.876 49 A CB 0.553 19.538 19.000 -0.025 0.000 1.170 49 A HN 0.558 nan 8.150 nan 0.000 0.520 50 K N 2.382 122.872 120.400 0.150 0.000 2.292 50 K HA 0.155 4.477 4.320 0.003 0.000 0.290 50 K C -0.940 175.813 176.600 0.255 0.000 1.083 50 K CA -0.141 56.261 56.287 0.192 0.000 0.918 50 K CB -0.169 32.448 32.500 0.194 0.000 1.089 50 K HN 0.522 nan 8.250 nan 0.000 0.473 51 Y N 4.792 125.157 120.300 0.108 0.000 2.570 51 Y HA 0.088 4.641 4.550 0.004 0.000 0.336 51 Y C 0.346 176.320 175.900 0.124 0.000 1.284 51 Y CA -0.377 57.785 58.100 0.103 0.000 1.761 51 Y CB 0.031 38.547 38.460 0.094 0.000 1.724 51 Y HN 0.696 nan 8.280 nan 0.000 0.455 52 E N 1.736 122.118 120.200 0.303 0.000 2.478 52 E HA -0.066 4.286 4.350 0.003 0.000 0.198 52 E C 1.997 178.678 176.600 0.134 0.000 1.046 52 E CA 0.636 57.163 56.400 0.212 0.000 0.870 52 E CB 0.023 29.892 29.700 0.281 0.000 0.818 52 E HN 0.853 nan 8.360 nan 0.000 0.527 53 G N 0.613 109.454 108.800 0.069 0.000 2.559 53 G HA2 -0.132 3.830 3.960 0.003 0.000 0.216 53 G HA3 -0.132 3.830 3.960 0.003 0.000 0.216 53 G C 1.287 176.120 174.900 -0.111 0.000 1.126 53 G CA -0.021 45.080 45.100 0.001 0.000 0.778 53 G HN 0.205 nan 8.290 nan 0.000 0.543 54 L N 0.630 121.718 121.223 -0.224 0.000 2.653 54 L HA 0.220 4.562 4.340 0.003 0.000 0.232 54 L C 0.516 177.357 176.870 -0.048 0.000 1.169 54 L CA -0.435 54.303 54.840 -0.169 0.000 0.951 54 L CB -0.357 41.576 42.059 -0.210 0.000 1.181 54 L HN 0.067 nan 8.230 nan 0.000 0.460 55 N N 0.817 119.517 118.700 -0.001 0.000 2.445 55 N HA 0.138 4.880 4.740 0.003 0.000 0.264 55 N C -1.523 174.000 175.510 0.021 0.000 1.227 55 N CA -1.205 51.867 53.050 0.037 0.000 0.963 55 N CB 1.292 39.822 38.487 0.071 0.000 1.188 55 N HN -0.224 nan 8.380 nan 0.000 0.491 56 P HA -0.194 nan 4.420 nan 0.000 0.219 56 P C 1.041 178.341 177.300 0.001 0.000 1.158 56 P CA 2.266 65.367 63.100 0.003 0.000 0.895 56 P CB 0.042 31.732 31.700 -0.017 0.000 0.792 57 T N -6.374 108.195 114.554 0.025 0.000 3.069 57 T HA 0.420 4.772 4.350 0.003 0.000 0.252 57 T C 1.304 176.020 174.700 0.027 0.000 1.053 57 T CA 0.346 62.466 62.100 0.032 0.000 0.964 57 T CB -0.416 68.473 68.868 0.034 0.000 1.005 57 T HN 0.284 nan 8.240 nan 0.000 0.532 58 G N 0.357 109.168 108.800 0.018 0.000 2.141 58 G HA2 -0.157 3.805 3.960 0.003 0.000 0.231 58 G HA3 -0.157 3.805 3.960 0.003 0.000 0.231 58 G C 0.024 174.964 174.900 0.066 0.000 0.984 58 G CA 0.153 45.270 45.100 0.029 0.000 0.660 58 G HN 1.153 nan 8.290 nan 0.000 0.525 59 S N -1.144 114.586 115.700 0.051 0.000 2.564 59 S HA 0.651 5.123 4.470 0.003 0.000 0.274 59 S C 0.977 175.599 174.600 0.038 0.000 1.124 59 S CA 0.154 58.386 58.200 0.054 0.000 0.869 59 S CB 0.789 63.962 63.200 -0.045 0.000 1.105 59 S HN 1.324 nan 8.310 nan 0.000 0.472 60 F N 2.901 122.889 119.950 0.063 0.000 2.333 60 F HA 0.216 4.746 4.527 0.004 0.000 0.300 60 F C 1.596 177.414 175.800 0.030 0.000 1.083 60 F CA 0.875 58.908 58.000 0.056 0.000 1.395 60 F CB -0.422 38.626 39.000 0.080 0.000 1.056 60 F HN 0.556 nan 8.300 nan 0.000 0.529 61 K N 0.611 120.439 120.400 -0.952 0.000 2.360 61 K HA -0.160 4.162 4.320 0.003 0.000 0.201 61 K C 1.250 177.658 176.600 -0.319 0.000 1.046 61 K CA 1.302 57.140 56.287 -0.748 0.000 0.940 61 K CB -0.427 31.672 32.500 -0.669 0.000 0.748 61 K HN 0.312 nan 8.250 nan 0.000 0.465 62 D N 0.749 121.046 120.400 -0.171 0.000 2.182 62 D HA -0.134 4.509 4.640 0.003 0.000 0.201 62 D C 1.768 177.950 176.300 -0.198 0.000 0.986 62 D CA 0.974 54.916 54.000 -0.096 0.000 0.847 62 D CB -0.012 40.871 40.800 0.138 0.000 0.942 62 D HN 0.182 nan 8.370 nan 0.000 0.467 63 R N 0.054 120.498 120.500 -0.093 0.000 2.091 63 R HA -0.067 4.275 4.340 0.003 0.000 0.238 63 R C 2.346 178.571 176.300 -0.124 0.000 1.136 63 R CA 1.424 57.485 56.100 -0.066 0.000 0.959 63 R CB -0.459 29.845 30.300 0.008 0.000 0.856 63 R HN 0.197 nan 8.270 nan 0.000 0.437 64 G N 0.114 108.832 108.800 -0.137 0.000 2.426 64 G HA2 -0.211 3.751 3.960 0.003 0.000 0.214 64 G HA3 -0.211 3.751 3.960 0.003 0.000 0.214 64 G C 1.292 176.071 174.900 -0.201 0.000 1.156 64 G CA 0.107 45.133 45.100 -0.124 0.000 0.802 64 G HN 0.099 nan 8.290 nan 0.000 0.534 65 M N 0.965 120.364 119.600 -0.335 0.000 2.175 65 M HA 0.029 4.511 4.480 0.003 0.000 0.264 65 M C 2.574 178.478 176.300 -0.659 0.000 1.063 65 M CA 1.696 56.718 55.300 -0.462 0.000 1.119 65 M CB -0.738 31.542 32.600 -0.533 0.000 1.377 65 M HN 0.219 nan 8.290 nan 0.000 0.415 66 T N -0.489 113.559 114.554 -0.843 0.000 2.720 66 T HA -0.155 4.197 4.350 0.003 0.000 0.268 66 T C 1.664 176.231 174.700 -0.221 0.000 1.037 66 T CA 1.740 63.505 62.100 -0.559 0.000 1.144 66 T CB -0.268 68.450 68.868 -0.250 0.000 0.864 66 T HN 0.338 nan 8.240 nan 0.000 0.444 67 L N 0.975 122.094 121.223 -0.174 0.000 2.072 67 L HA 0.343 4.685 4.340 0.003 0.000 0.205 67 L C 2.717 179.519 176.870 -0.113 0.000 1.079 67 L CA 1.914 56.688 54.840 -0.109 0.000 0.752 67 L CB -1.205 40.819 42.059 -0.058 0.000 0.906 67 L HN 0.304 nan 8.230 nan 0.000 0.436 68 A N -1.194 121.585 122.820 -0.068 0.000 1.902 68 A HA -0.143 4.179 4.320 0.003 0.000 0.217 68 A C 2.241 179.811 177.584 -0.024 0.000 1.181 68 A CA 2.034 54.078 52.037 0.010 0.000 0.623 68 A CB -1.023 17.985 19.000 0.012 0.000 0.818 68 A HN 0.280 nan 8.150 nan 0.000 0.443 69 V N -0.272 119.606 119.914 -0.060 0.000 2.453 69 V HA -0.174 3.948 4.120 0.003 0.000 0.247 69 V C 2.754 178.838 176.094 -0.017 0.000 1.048 69 V CA 2.151 64.442 62.300 -0.014 0.000 1.049 69 V CB -0.670 31.173 31.823 0.033 0.000 0.672 69 V HN 0.548 nan 8.190 nan 0.000 0.457 70 S N -0.326 115.348 115.700 -0.042 0.000 2.368 70 S HA -0.171 4.301 4.470 0.003 0.000 0.225 70 S C 2.050 176.602 174.600 -0.081 0.000 1.030 70 S CA 1.183 59.357 58.200 -0.044 0.000 0.999 70 S CB -0.229 62.941 63.200 -0.050 0.000 0.844 70 S HN 0.454 nan 8.310 nan 0.000 0.459 71 K N 1.661 121.967 120.400 -0.156 0.000 2.103 71 K HA 0.185 4.508 4.320 0.003 0.000 0.204 71 K C 2.293 178.844 176.600 -0.082 0.000 1.052 71 K CA 1.025 57.177 56.287 -0.225 0.000 0.945 71 K CB -0.755 31.344 32.500 -0.667 0.000 0.722 71 K HN 0.344 nan 8.250 nan 0.000 0.443 72 A N 1.180 123.984 122.820 -0.027 0.000 1.877 72 A HA -0.128 4.194 4.320 0.003 0.000 0.216 72 A C 2.480 180.071 177.584 0.011 0.000 1.186 72 A CA 1.697 53.746 52.037 0.020 0.000 0.620 72 A CB -0.721 18.297 19.000 0.030 0.000 0.822 72 A HN 0.055 nan 8.150 nan 0.000 0.443 73 V N 0.063 119.978 119.914 0.002 0.000 2.427 73 V HA -0.246 3.876 4.120 0.003 0.000 0.248 73 V C 2.475 178.569 176.094 -0.000 0.000 1.051 73 V CA 2.186 64.489 62.300 0.006 0.000 1.048 73 V CB -0.700 31.127 31.823 0.007 0.000 0.666 73 V HN 0.769 nan 8.190 nan 0.000 0.456 74 E N 0.535 120.727 120.200 -0.014 0.000 2.153 74 E HA -0.178 4.175 4.350 0.003 0.000 0.194 74 E C 2.060 178.658 176.600 -0.002 0.000 0.988 74 E CA 1.252 57.643 56.400 -0.015 0.000 0.811 74 E CB -0.298 29.381 29.700 -0.035 0.000 0.746 74 E HN 0.601 nan 8.360 nan 0.000 0.466 75 G N -0.740 108.063 108.800 0.005 0.000 3.088 75 G HA2 0.156 4.118 3.960 0.003 0.000 0.212 75 G HA3 0.156 4.118 3.960 0.003 0.000 0.212 75 G C 0.924 175.836 174.900 0.019 0.000 1.173 75 G CA 0.226 45.337 45.100 0.017 0.000 0.779 75 G HN 0.466 nan 8.290 nan 0.000 0.540 76 G N -1.105 107.705 108.800 0.017 0.000 2.136 76 G HA2 0.102 4.064 3.960 0.003 0.000 0.242 76 G HA3 0.102 4.064 3.960 0.003 0.000 0.242 76 G C 0.526 175.442 174.900 0.027 0.000 0.989 76 G CA 0.176 45.288 45.100 0.020 0.000 0.682 76 G HN 1.343 nan 8.290 nan 0.000 0.522 77 A N -0.408 122.429 122.820 0.030 0.000 2.477 77 A HA 0.599 4.921 4.320 0.003 0.000 0.246 77 A C 1.141 178.747 177.584 0.036 0.000 1.078 77 A CA 0.943 53.002 52.037 0.038 0.000 0.770 77 A CB 0.291 19.314 19.000 0.038 0.000 1.011 77 A HN 0.542 nan 8.150 nan 0.000 0.494 78 Q N 0.268 120.095 119.800 0.045 0.000 2.319 78 Q HA 0.413 4.755 4.340 0.003 0.000 0.202 78 Q C 0.218 176.236 176.000 0.031 0.000 0.896 78 Q CA 0.716 56.542 55.803 0.040 0.000 0.942 78 Q CB 0.381 29.150 28.738 0.052 0.000 1.083 78 Q HN 0.910 nan 8.270 nan 0.000 0.510 79 A N 0.158 122.997 122.820 0.032 0.000 2.544 79 A HA 0.574 4.896 4.320 0.003 0.000 0.291 79 A C -1.368 176.230 177.584 0.024 0.000 1.055 79 A CA -0.698 51.352 52.037 0.022 0.000 0.651 79 A CB 0.920 19.924 19.000 0.007 0.000 1.296 79 A HN 0.067 nan 8.150 nan 0.000 0.431 80 V N -2.458 117.467 119.914 0.018 0.000 3.001 80 V HA 1.051 5.173 4.120 0.003 0.000 0.314 80 V C -0.016 176.084 176.094 0.010 0.000 1.099 80 V CA -0.236 62.075 62.300 0.018 0.000 0.989 80 V CB 1.191 33.026 31.823 0.021 0.000 1.040 80 V HN 2.583 nan 8.190 nan 0.000 0.434 81 A N 1.523 124.347 122.820 0.007 0.000 2.556 81 A HA 1.019 5.341 4.320 0.003 0.000 0.294 81 A C -0.395 177.189 177.584 -0.000 0.000 1.091 81 A CA -0.022 52.014 52.037 -0.000 0.000 0.704 81 A CB 1.541 20.536 19.000 -0.010 0.000 1.300 81 A HN 2.580 nan 8.150 nan 0.000 0.406 82 C N -1.685 117.615 119.300 -0.000 0.000 3.318 82 C HA 0.873 5.335 4.460 0.003 0.000 0.322 82 C C 1.029 176.021 174.990 0.003 0.000 1.398 82 C CA 0.140 59.160 59.018 0.004 0.000 1.339 82 C CB 1.240 28.988 27.740 0.014 0.000 1.668 82 C HN 1.852 nan 8.230 nan 0.000 0.462 83 A N 0.624 123.451 122.820 0.011 0.000 2.044 83 A HA 0.408 4.730 4.320 0.003 0.000 0.213 83 A C 1.167 178.832 177.584 0.135 0.000 1.169 83 A CA 0.654 52.699 52.037 0.013 0.000 0.724 83 A CB -0.593 18.388 19.000 -0.031 0.000 0.840 83 A HN 0.937 nan 8.150 nan 0.000 0.463 84 S N 0.235 116.011 115.700 0.127 0.000 2.579 84 S HA 0.286 4.758 4.470 0.003 0.000 0.275 84 S C 1.371 176.055 174.600 0.140 0.000 1.345 84 S CA 0.529 58.820 58.200 0.151 0.000 1.031 84 S CB 1.002 64.261 63.200 0.098 0.000 0.892 84 S HN 0.631 nan 8.310 nan 0.000 0.529 85 T N -1.114 113.529 114.554 0.148 0.000 3.044 85 T HA 0.367 4.719 4.350 0.003 0.000 0.260 85 T C 0.860 175.606 174.700 0.077 0.000 1.019 85 T CA 0.069 62.242 62.100 0.121 0.000 0.921 85 T CB 0.199 69.153 68.868 0.144 0.000 1.053 85 T HN 0.547 nan 8.240 nan 0.000 0.533 86 G N 1.717 110.559 108.800 0.070 0.000 3.392 86 G HA2 0.280 4.243 3.960 0.003 0.000 0.188 86 G HA3 0.280 4.243 3.960 0.003 0.000 0.188 86 G C 0.773 175.696 174.900 0.038 0.000 1.485 86 G CA -0.361 44.769 45.100 0.049 0.000 0.943 86 G HN 0.199 nan 8.290 nan 0.000 0.627 87 N N 0.345 119.061 118.700 0.026 0.000 2.149 87 N HA -0.096 4.646 4.740 0.003 0.000 0.188 87 N C 2.251 177.746 175.510 -0.026 0.000 1.019 87 N CA 1.700 54.750 53.050 0.001 0.000 0.857 87 N CB -0.697 37.782 38.487 -0.014 0.000 0.997 87 N HN 0.347 nan 8.380 nan 0.000 0.426 88 T N 0.867 115.406 114.554 -0.025 0.000 2.746 88 T HA -0.068 4.284 4.350 0.003 0.000 0.267 88 T C 1.988 176.685 174.700 -0.006 0.000 1.039 88 T CA 1.437 63.515 62.100 -0.037 0.000 1.142 88 T CB -0.372 68.487 68.868 -0.014 0.000 0.866 88 T HN 0.363 nan 8.240 nan 0.000 0.444 89 A N 1.403 124.235 122.820 0.020 0.000 1.902 89 A HA 0.170 4.492 4.320 0.003 0.000 0.217 89 A C 2.638 180.242 177.584 0.034 0.000 1.181 89 A CA 1.811 53.868 52.037 0.033 0.000 0.623 89 A CB -1.072 17.958 19.000 0.050 0.000 0.818 89 A HN 0.508 nan 8.150 nan 0.000 0.443 90 A N -0.983 121.860 122.820 0.038 0.000 1.898 90 A HA -0.077 4.246 4.320 0.003 0.000 0.216 90 A C 2.481 180.069 177.584 0.007 0.000 1.181 90 A CA 2.109 54.179 52.037 0.054 0.000 0.620 90 A CB -0.910 18.130 19.000 0.067 0.000 0.819 90 A HN 0.530 nan 8.150 nan 0.000 0.442 91 S N -0.474 115.233 115.700 0.013 0.000 2.355 91 S HA -0.025 4.448 4.470 0.003 0.000 0.222 91 S C 2.236 176.901 174.600 0.109 0.000 1.031 91 S CA 1.540 59.777 58.200 0.062 0.000 0.993 91 S CB -0.509 62.696 63.200 0.008 0.000 0.859 91 S HN 0.809 nan 8.310 nan 0.000 0.453 92 A N 1.464 124.309 122.820 0.041 0.000 1.908 92 A HA 0.081 4.403 4.320 0.003 0.000 0.218 92 A C 2.453 180.054 177.584 0.029 0.000 1.181 92 A CA 2.071 54.133 52.037 0.043 0.000 0.627 92 A CB -1.419 17.591 19.000 0.017 0.000 0.818 92 A HN 0.755 nan 8.150 nan 0.000 0.445 93 A N -0.299 122.515 122.820 -0.009 0.000 1.902 93 A HA 0.160 4.482 4.320 0.003 0.000 0.217 93 A C 2.512 179.984 177.584 -0.187 0.000 1.181 93 A CA 2.158 54.174 52.037 -0.034 0.000 0.623 93 A CB -1.004 18.019 19.000 0.038 0.000 0.818 93 A HN 1.073 nan 8.150 nan 0.000 0.443 94 A N -1.480 121.072 122.820 -0.446 0.000 1.873 94 A HA -0.060 4.262 4.320 0.003 0.000 0.215 94 A C 2.080 179.391 177.584 -0.456 0.000 1.186 94 A CA 1.525 53.082 52.037 -0.800 0.000 0.616 94 A CB -0.787 17.677 19.000 -0.893 0.000 0.823 94 A HN 0.579 nan 8.150 nan 0.000 0.442 95 Y N -0.202 119.986 120.300 -0.186 0.000 2.373 95 Y HA 0.026 4.578 4.550 0.004 0.000 0.293 95 Y C 2.813 178.669 175.900 -0.073 0.000 1.129 95 Y CA 0.700 58.737 58.100 -0.105 0.000 1.226 95 Y CB -0.300 38.111 38.460 -0.081 0.000 1.000 95 Y HN 0.340 nan 8.280 nan 0.000 0.549 96 A N 0.082 122.928 122.820 0.042 0.000 1.898 96 A HA -0.106 4.216 4.320 0.003 0.000 0.216 96 A C 2.442 180.025 177.584 -0.002 0.000 1.181 96 A CA 1.624 53.677 52.037 0.026 0.000 0.620 96 A CB -1.190 17.822 19.000 0.020 0.000 0.819 96 A HN 0.376 nan 8.150 nan 0.000 0.442 97 A N -0.152 122.648 122.820 -0.032 0.000 1.908 97 A HA -0.192 4.130 4.320 0.003 0.000 0.218 97 A C 2.189 179.754 177.584 -0.032 0.000 1.181 97 A CA 2.238 54.264 52.037 -0.019 0.000 0.627 97 A CB -0.464 18.538 19.000 0.004 0.000 0.818 97 A HN 0.460 nan 8.150 nan 0.000 0.445 98 R N 0.097 120.551 120.500 -0.076 0.000 2.081 98 R HA -0.031 4.311 4.340 0.003 0.000 0.235 98 R C 2.042 178.330 176.300 -0.020 0.000 1.131 98 R CA 1.953 58.010 56.100 -0.071 0.000 0.960 98 R CB -0.777 29.440 30.300 -0.139 0.000 0.856 98 R HN 0.401 nan 8.270 nan 0.000 0.436 99 A N -1.238 121.584 122.820 0.004 0.000 2.119 99 A HA 0.238 4.560 4.320 0.003 0.000 0.216 99 A C 1.478 179.070 177.584 0.012 0.000 1.152 99 A CA 0.930 52.978 52.037 0.019 0.000 0.708 99 A CB -0.509 18.512 19.000 0.036 0.000 0.805 99 A HN 0.603 nan 8.150 nan 0.000 0.460 100 G N -0.684 108.121 108.800 0.007 0.000 2.137 100 G HA2 -0.219 3.743 3.960 0.003 0.000 0.237 100 G HA3 -0.219 3.743 3.960 0.003 0.000 0.237 100 G C 0.196 175.103 174.900 0.012 0.000 1.002 100 G CA 0.447 45.552 45.100 0.008 0.000 0.702 100 G HN 1.336 nan 8.290 nan 0.000 0.515 101 I N -2.983 117.596 120.570 0.015 0.000 3.237 101 I HA 0.871 5.043 4.170 0.003 0.000 0.308 101 I C 0.448 176.574 176.117 0.014 0.000 1.093 101 I CA -1.903 59.407 61.300 0.016 0.000 1.001 101 I CB 1.318 39.331 38.000 0.021 0.000 1.245 101 I HN -0.078 nan 8.210 nan 0.000 0.485 102 L N 1.912 123.143 121.223 0.012 0.000 2.379 102 L HA 0.703 5.045 4.340 0.003 0.000 0.269 102 L C 0.033 176.909 176.870 0.010 0.000 1.084 102 L CA -0.636 54.208 54.840 0.008 0.000 0.802 102 L CB 1.484 43.541 42.059 -0.003 0.000 1.175 102 L HN 0.799 nan 8.230 nan 0.000 0.448 103 A N 4.148 126.975 122.820 0.010 0.000 2.291 103 A HA 0.753 5.075 4.320 0.003 0.000 0.311 103 A C -0.718 176.870 177.584 0.006 0.000 1.224 103 A CA -0.394 51.651 52.037 0.012 0.000 0.821 103 A CB 0.444 19.455 19.000 0.019 0.000 1.172 103 A HN 0.602 nan 8.150 nan 0.000 0.494 104 I N 2.538 123.107 120.570 -0.001 0.000 2.404 104 I HA 0.500 4.672 4.170 0.003 0.000 0.293 104 I C -0.811 175.304 176.117 -0.003 0.000 0.992 104 I CA -0.928 60.365 61.300 -0.011 0.000 1.149 104 I CB 2.146 40.127 38.000 -0.033 0.000 1.315 104 I HN 0.293 nan 8.210 nan 0.000 0.446 105 V N 6.746 126.662 119.914 0.003 0.000 2.482 105 V HA 0.327 4.449 4.120 0.003 0.000 0.295 105 V C -0.194 175.906 176.094 0.010 0.000 1.026 105 V CA -0.705 61.604 62.300 0.015 0.000 0.856 105 V CB 1.849 33.696 31.823 0.038 0.000 1.001 105 V HN 0.394 nan 8.190 nan 0.000 0.424 106 V N 6.871 126.780 119.914 -0.009 0.000 2.407 106 V HA 0.580 4.702 4.120 0.003 0.000 0.278 106 V C -0.119 175.971 176.094 -0.006 0.000 1.037 106 V CA -0.249 62.038 62.300 -0.021 0.000 0.900 106 V CB 1.287 33.076 31.823 -0.057 0.000 0.983 106 V HN 0.667 nan 8.190 nan 0.000 0.459 107 L N 5.753 126.998 121.223 0.036 0.000 2.376 107 L HA 0.589 4.931 4.340 0.003 0.000 0.258 107 L C -2.800 174.125 176.870 0.091 0.000 1.013 107 L CA -2.175 52.730 54.840 0.107 0.000 0.822 107 L CB 2.890 45.063 42.059 0.190 0.000 1.388 107 L HN 0.359 nan 8.230 nan 0.000 0.413 108 P HA 0.138 nan 4.420 nan 0.000 0.276 108 P C -0.687 176.684 177.300 0.118 0.000 1.230 108 P CA -0.253 62.892 63.100 0.076 0.000 0.776 108 P CB 0.836 32.551 31.700 0.024 0.000 0.888 109 A N 3.306 126.176 122.820 0.083 0.000 2.531 109 A HA 0.404 4.726 4.320 0.003 0.000 0.236 109 A C 1.593 179.244 177.584 0.112 0.000 1.062 109 A CA 0.778 52.866 52.037 0.085 0.000 0.760 109 A CB -1.379 17.654 19.000 0.055 0.000 0.995 109 A HN 0.877 nan 8.150 nan 0.000 0.501 110 G N 0.310 109.174 108.800 0.107 0.000 2.189 110 G HA2 -0.364 3.598 3.960 0.003 0.000 0.267 110 G HA3 -0.364 3.598 3.960 0.003 0.000 0.267 110 G C 0.750 175.737 174.900 0.145 0.000 0.975 110 G CA 1.229 46.390 45.100 0.101 0.000 0.644 110 G HN 1.179 nan 8.290 nan 0.000 0.537 111 Y N 0.208 120.526 120.300 0.030 0.000 2.138 111 Y HA 0.445 4.997 4.550 0.003 0.000 0.286 111 Y C 1.995 177.901 175.900 0.009 0.000 1.115 111 Y CA 1.443 59.554 58.100 0.019 0.000 1.105 111 Y CB -0.383 38.101 38.460 0.040 0.000 1.004 111 Y HN 0.317 nan 8.280 nan 0.000 0.494 112 V N 0.954 120.896 119.914 0.047 0.000 3.083 112 V HA 0.580 4.702 4.120 0.003 0.000 0.306 112 V C -0.219 175.853 176.094 -0.036 0.000 1.077 112 V CA -0.302 61.965 62.300 -0.054 0.000 1.073 112 V CB 0.843 32.690 31.823 0.040 0.000 1.081 112 V HN 0.383 nan 8.190 nan 0.000 0.474 113 A N 3.979 126.768 122.820 -0.051 0.000 2.303 113 A HA 0.545 4.867 4.320 0.003 0.000 0.317 113 A C 0.530 178.109 177.584 -0.008 0.000 1.149 113 A CA -0.435 51.584 52.037 -0.030 0.000 0.822 113 A CB 1.031 20.006 19.000 -0.041 0.000 1.131 113 A HN 1.070 nan 8.150 nan 0.000 0.493 114 L N 2.983 124.206 121.223 -0.001 0.000 2.043 114 L HA -0.088 4.254 4.340 0.003 0.000 0.212 114 L C 2.229 179.103 176.870 0.006 0.000 1.075 114 L CA 3.019 57.863 54.840 0.006 0.000 0.752 114 L CB -0.869 41.193 42.059 0.005 0.000 0.891 114 L HN 0.813 nan 8.230 nan 0.000 0.432 115 G N -1.080 107.722 108.800 0.002 0.000 2.442 115 G HA2 -0.334 3.628 3.960 0.003 0.000 0.219 115 G HA3 -0.334 3.628 3.960 0.003 0.000 0.219 115 G C 1.740 176.645 174.900 0.008 0.000 1.141 115 G CA 0.851 45.954 45.100 0.005 0.000 0.763 115 G HN 0.458 nan 8.290 nan 0.000 0.554 116 K N 0.292 120.694 120.400 0.004 0.000 2.211 116 K HA -0.002 4.321 4.320 0.003 0.000 0.203 116 K C 2.137 178.750 176.600 0.022 0.000 1.050 116 K CA 1.340 57.632 56.287 0.009 0.000 0.945 116 K CB -0.013 32.483 32.500 -0.005 0.000 0.732 116 K HN 0.346 nan 8.250 nan 0.000 0.451 117 V N -3.551 116.377 119.914 0.025 0.000 3.578 117 V HA 0.351 4.473 4.120 0.003 0.000 0.290 117 V C 1.619 177.731 176.094 0.030 0.000 1.376 117 V CA 0.470 62.791 62.300 0.035 0.000 1.083 117 V CB 0.199 32.047 31.823 0.042 0.000 0.911 117 V HN 0.151 nan 8.190 nan 0.000 0.433 118 A N 0.766 123.597 122.820 0.019 0.000 1.908 118 A HA -0.294 4.028 4.320 0.003 0.000 0.218 118 A C 2.238 179.824 177.584 0.003 0.000 1.181 118 A CA 2.490 54.531 52.037 0.008 0.000 0.627 118 A CB -0.553 18.448 19.000 0.001 0.000 0.818 118 A HN 0.668 nan 8.150 nan 0.000 0.445 119 Q N 0.308 120.117 119.800 0.016 0.000 2.061 119 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 119 Q C 2.281 178.332 176.000 0.084 0.000 0.984 119 Q CA 2.699 58.516 55.803 0.024 0.000 0.846 119 Q CB -0.266 28.506 28.738 0.058 0.000 0.902 119 Q HN 0.786 nan 8.270 nan 0.000 0.421 120 S N 0.167 115.931 115.700 0.106 0.000 2.382 120 S HA -0.153 4.319 4.470 0.003 0.000 0.228 120 S C 1.980 176.642 174.600 0.103 0.000 1.027 120 S CA 1.202 59.482 58.200 0.134 0.000 0.991 120 S CB -0.604 62.646 63.200 0.085 0.000 0.823 120 S HN 0.464 nan 8.310 nan 0.000 0.469 121 L N 0.991 122.244 121.223 0.051 0.000 2.093 121 L HA -0.014 4.328 4.340 0.003 0.000 0.208 121 L C 2.689 179.562 176.870 0.005 0.000 1.085 121 L CA 0.817 55.674 54.840 0.029 0.000 0.755 121 L CB -0.611 41.457 42.059 0.015 0.000 0.904 121 L HN 0.245 nan 8.230 nan 0.000 0.435 122 V N -0.977 118.913 119.914 -0.040 0.000 2.490 122 V HA -0.279 3.843 4.120 0.003 0.000 0.250 122 V C 2.242 178.258 176.094 -0.130 0.000 1.061 122 V CA 1.449 63.683 62.300 -0.111 0.000 1.064 122 V CB -0.810 30.900 31.823 -0.188 0.000 0.670 122 V HN 0.475 nan 8.190 nan 0.000 0.461 123 H N -0.054 119.007 119.070 -0.015 0.000 2.556 123 H HA 0.172 4.731 4.556 0.003 0.000 0.268 123 H C 1.950 177.270 175.328 -0.015 0.000 0.996 123 H CA 0.873 56.909 56.048 -0.020 0.000 1.157 123 H CB 0.137 29.885 29.762 -0.023 0.000 1.355 123 H HN 0.536 nan 8.280 nan 0.000 0.597 124 G N 0.366 109.216 108.800 0.083 0.000 2.131 124 G HA2 -0.224 3.738 3.960 0.003 0.000 0.223 124 G HA3 -0.224 3.738 3.960 0.003 0.000 0.223 124 G C 0.521 175.449 174.900 0.046 0.000 0.990 124 G CA 0.190 45.320 45.100 0.050 0.000 0.671 124 G HN 0.669 nan 8.290 nan 0.000 0.521 125 A N -0.010 122.845 122.820 0.059 0.000 2.483 125 A HA 0.586 4.908 4.320 0.003 0.000 0.238 125 A C 0.811 178.411 177.584 0.026 0.000 1.070 125 A CA 0.268 52.331 52.037 0.043 0.000 0.770 125 A CB 0.261 19.292 19.000 0.052 0.000 1.008 125 A HN 0.359 nan 8.150 nan 0.000 0.497 126 R N 2.198 122.707 120.500 0.015 0.000 2.369 126 R HA 0.255 4.598 4.340 0.003 0.000 0.310 126 R C -0.756 175.548 176.300 0.007 0.000 1.141 126 R CA -0.460 55.642 56.100 0.004 0.000 1.116 126 R CB 0.087 30.381 30.300 -0.011 0.000 1.135 126 R HN 0.539 nan 8.270 nan 0.000 0.529 127 I N 3.832 124.412 120.570 0.016 0.000 2.322 127 I HA 0.116 4.288 4.170 0.003 0.000 0.292 127 I C 0.370 176.497 176.117 0.017 0.000 1.060 127 I CA -0.566 60.749 61.300 0.024 0.000 1.309 127 I CB 1.033 39.054 38.000 0.036 0.000 1.415 127 I HN 0.030 nan 8.210 nan 0.000 0.492 128 V N 7.519 127.440 119.914 0.011 0.000 2.294 128 V HA 0.239 4.361 4.120 0.003 0.000 0.272 128 V C 0.404 176.507 176.094 0.015 0.000 1.027 128 V CA -0.738 61.564 62.300 0.003 0.000 0.823 128 V CB 0.761 32.573 31.823 -0.019 0.000 1.030 128 V HN 0.655 nan 8.190 nan 0.000 0.457 129 Q N 3.137 122.952 119.800 0.026 0.000 2.295 129 Q HA 0.479 4.821 4.340 0.003 0.000 0.259 129 Q C -0.294 175.720 176.000 0.023 0.000 0.976 129 Q CA -0.276 55.551 55.803 0.039 0.000 0.923 129 Q CB 1.891 30.658 28.738 0.048 0.000 1.185 129 Q HN 0.794 nan 8.270 nan 0.000 0.410 130 V N 0.140 120.066 119.914 0.020 0.000 2.667 130 V HA 0.373 4.495 4.120 0.003 0.000 0.308 130 V C -0.211 175.892 176.094 0.015 0.000 1.048 130 V CA -0.982 61.322 62.300 0.008 0.000 0.928 130 V CB 1.781 33.599 31.823 -0.009 0.000 1.004 130 V HN 0.714 nan 8.190 nan 0.000 0.444 131 E N 2.893 123.100 120.200 0.012 0.000 1.972 131 E HA 0.552 4.904 4.350 0.003 0.000 0.292 131 E C 0.395 177.001 176.600 0.010 0.000 1.193 131 E CA 0.351 56.760 56.400 0.015 0.000 1.228 131 E CB 0.249 29.957 29.700 0.013 0.000 1.167 131 E HN 1.068 nan 8.360 nan 0.000 0.479 132 G N 1.351 110.157 108.800 0.010 0.000 2.606 132 G HA2 0.125 4.088 3.960 0.003 0.000 0.300 132 G HA3 0.125 4.088 3.960 0.003 0.000 0.300 132 G C -1.187 173.716 174.900 0.005 0.000 1.360 132 G CA -0.924 44.177 45.100 0.003 0.000 0.783 132 G HN 0.276 nan 8.290 nan 0.000 0.484 133 N N -1.223 117.478 118.700 0.001 0.000 2.445 133 N HA 0.296 5.038 4.740 0.003 0.000 0.264 133 N C 0.992 176.510 175.510 0.014 0.000 1.227 133 N CA -0.661 52.396 53.050 0.012 0.000 0.963 133 N CB 0.619 39.115 38.487 0.015 0.000 1.188 133 N HN 0.296 nan 8.380 nan 0.000 0.491 134 F N 0.905 120.757 119.950 -0.162 0.000 2.346 134 F HA -0.147 4.382 4.527 0.003 0.000 0.301 134 F C 1.733 177.469 175.800 -0.107 0.000 1.070 134 F CA 1.466 59.349 58.000 -0.195 0.000 1.407 134 F CB -0.299 38.528 39.000 -0.288 0.000 1.072 134 F HN 0.746 nan 8.300 nan 0.000 0.543 135 D N -0.120 120.255 120.400 -0.042 0.000 2.084 135 D HA -0.203 4.439 4.640 0.003 0.000 0.196 135 D C 1.834 178.055 176.300 -0.131 0.000 0.985 135 D CA 1.952 55.902 54.000 -0.083 0.000 0.826 135 D CB -0.289 40.499 40.800 -0.020 0.000 0.978 135 D HN 0.254 nan 8.370 nan 0.000 0.456 136 D N 0.226 120.570 120.400 -0.093 0.000 2.182 136 D HA -0.171 4.471 4.640 0.003 0.000 0.201 136 D C 1.970 178.195 176.300 -0.125 0.000 0.986 136 D CA 1.250 55.200 54.000 -0.084 0.000 0.847 136 D CB -0.281 40.489 40.800 -0.049 0.000 0.942 136 D HN 0.369 nan 8.370 nan 0.000 0.467 137 A N 1.461 124.165 122.820 -0.194 0.000 1.845 137 A HA -0.135 4.187 4.320 0.003 0.000 0.215 137 A C 2.455 179.880 177.584 -0.265 0.000 1.195 137 A CA 0.955 52.849 52.037 -0.237 0.000 0.616 137 A CB -0.891 17.903 19.000 -0.342 0.000 0.832 137 A HN 0.180 nan 8.150 nan 0.000 0.443 138 L N -0.995 119.996 121.223 -0.386 0.000 2.079 138 L HA -0.196 4.146 4.340 0.003 0.000 0.210 138 L C 2.784 179.560 176.870 -0.157 0.000 1.081 138 L CA 1.880 56.547 54.840 -0.287 0.000 0.752 138 L CB -0.636 41.235 42.059 -0.314 0.000 0.896 138 L HN 0.511 nan 8.230 nan 0.000 0.433 139 R N 1.060 121.479 120.500 -0.134 0.000 2.062 139 R HA -0.116 4.226 4.340 0.003 0.000 0.231 139 R C 2.384 178.649 176.300 -0.058 0.000 1.136 139 R CA 1.216 57.269 56.100 -0.078 0.000 0.948 139 R CB -0.242 30.020 30.300 -0.064 0.000 0.845 139 R HN 0.251 nan 8.270 nan 0.000 0.430 140 L N 0.433 121.618 121.223 -0.063 0.000 2.187 140 L HA -0.157 4.185 4.340 0.003 0.000 0.213 140 L C 2.314 179.161 176.870 -0.038 0.000 1.100 140 L CA 1.519 56.334 54.840 -0.041 0.000 0.765 140 L CB -0.429 41.602 42.059 -0.047 0.000 0.904 140 L HN 0.347 nan 8.230 nan 0.000 0.437 141 T N -1.410 113.109 114.554 -0.059 0.000 2.737 141 T HA -0.238 4.114 4.350 0.003 0.000 0.265 141 T C 1.787 176.473 174.700 -0.023 0.000 1.038 141 T CA 1.356 63.427 62.100 -0.048 0.000 1.144 141 T CB -0.131 68.696 68.868 -0.069 0.000 0.866 141 T HN 0.205 nan 8.240 nan 0.000 0.434 142 Q N 1.438 121.222 119.800 -0.028 0.000 2.061 142 Q HA -0.131 4.211 4.340 0.003 0.000 0.204 142 Q C 2.137 178.144 176.000 0.012 0.000 0.984 142 Q CA 1.657 57.454 55.803 -0.011 0.000 0.846 142 Q CB -0.203 28.523 28.738 -0.020 0.000 0.902 142 Q HN 0.171 nan 8.270 nan 0.000 0.421 143 K N 0.004 120.413 120.400 0.015 0.000 2.097 143 K HA -0.116 4.206 4.320 0.003 0.000 0.206 143 K C 2.053 178.709 176.600 0.095 0.000 1.049 143 K CA 0.879 57.191 56.287 0.043 0.000 0.933 143 K CB -0.659 31.863 32.500 0.037 0.000 0.717 143 K HN 0.281 nan 8.250 nan 0.000 0.442 144 L N 1.451 122.724 121.223 0.084 0.000 2.079 144 L HA -0.140 4.202 4.340 0.003 0.000 0.210 144 L C 1.905 178.880 176.870 0.175 0.000 1.081 144 L CA 1.807 56.726 54.840 0.131 0.000 0.752 144 L CB -0.767 41.295 42.059 0.004 0.000 0.896 144 L HN 0.111 nan 8.230 nan 0.000 0.433 145 T N -0.797 113.813 114.554 0.093 0.000 2.962 145 T HA -0.105 4.247 4.350 0.003 0.000 0.270 145 T C 1.537 176.283 174.700 0.076 0.000 1.088 145 T CA 1.469 63.616 62.100 0.079 0.000 1.127 145 T CB -0.123 68.768 68.868 0.040 0.000 0.883 145 T HN 0.523 nan 8.240 nan 0.000 0.493 146 E N 0.756 120.999 120.200 0.072 0.000 2.216 146 E HA 0.234 4.586 4.350 0.003 0.000 0.192 146 E C 2.204 178.813 176.600 0.015 0.000 0.973 146 E CA 0.480 56.902 56.400 0.037 0.000 0.851 146 E CB 0.080 29.793 29.700 0.022 0.000 0.804 146 E HN 0.396 nan 8.360 nan 0.000 0.477 147 A N 0.328 123.180 122.820 0.052 0.000 2.195 147 A HA 0.222 4.544 4.320 0.003 0.000 0.210 147 A C 0.232 177.567 177.584 -0.415 0.000 1.165 147 A CA 0.308 52.269 52.037 -0.128 0.000 0.806 147 A CB 0.185 19.151 19.000 -0.056 0.000 0.847 147 A HN 0.061 nan 8.150 nan 0.000 0.482 148 F N -1.290 118.659 119.950 -0.002 0.000 2.629 148 F HA 0.444 4.973 4.527 0.003 0.000 0.316 148 F C -2.357 173.444 175.800 0.002 0.000 1.081 148 F CA -2.496 55.504 58.000 0.000 0.000 0.954 148 F CB 1.570 40.570 39.000 -0.000 0.000 1.337 148 F HN -0.226 nan 8.300 nan 0.000 0.474 149 P HA 0.142 nan 4.420 nan 0.000 0.235 149 P C -0.961 176.402 177.300 0.105 0.000 1.765 149 P CA 0.358 63.523 63.100 0.109 0.000 1.034 149 P CB 0.019 31.768 31.700 0.083 0.000 1.984 150 V N 1.750 121.727 119.914 0.105 0.000 2.487 150 V HA 0.603 4.725 4.120 0.003 0.000 0.298 150 V C 0.338 176.465 176.094 0.054 0.000 1.028 150 V CA -1.072 61.271 62.300 0.071 0.000 0.860 150 V CB 1.939 33.801 31.823 0.065 0.000 0.991 150 V HN 0.370 nan 8.190 nan 0.000 0.427 151 A N 4.615 127.461 122.820 0.043 0.000 2.290 151 A HA 0.772 5.094 4.320 0.003 0.000 0.310 151 A C -0.736 176.865 177.584 0.029 0.000 1.202 151 A CA -0.459 51.603 52.037 0.040 0.000 0.837 151 A CB 0.804 19.833 19.000 0.049 0.000 1.139 151 A HN 0.795 nan 8.150 nan 0.000 0.509 152 L N 3.855 125.092 121.223 0.022 0.000 2.313 152 L HA 0.419 4.761 4.340 0.003 0.000 0.282 152 L C 0.499 177.375 176.870 0.010 0.000 1.092 152 L CA 0.307 55.153 54.840 0.010 0.000 0.831 152 L CB 1.351 43.412 42.059 0.003 0.000 1.159 152 L HN 0.648 nan 8.230 nan 0.000 0.442 153 V N 2.291 122.209 119.914 0.006 0.000 2.852 153 V HA 0.426 4.548 4.120 0.003 0.000 0.359 153 V C 0.234 176.325 176.094 -0.004 0.000 1.244 153 V CA -0.802 61.498 62.300 0.001 0.000 1.371 153 V CB -0.865 30.956 31.823 -0.004 0.000 1.491 153 V HN 0.822 nan 8.190 nan 0.000 0.603 154 N N 0.890 119.590 118.700 0.000 0.000 2.327 154 N HA 0.128 4.870 4.740 0.003 0.000 0.257 154 N C 1.574 177.090 175.510 0.011 0.000 1.281 154 N CA 0.236 53.291 53.050 0.008 0.000 0.942 154 N CB 0.654 39.148 38.487 0.012 0.000 1.199 154 N HN 0.387 nan 8.380 nan 0.000 0.532 155 S N -1.298 114.418 115.700 0.027 0.000 2.420 155 S HA -0.190 4.282 4.470 0.003 0.000 0.237 155 S C 1.629 176.249 174.600 0.033 0.000 1.023 155 S CA 1.413 59.637 58.200 0.040 0.000 0.991 155 S CB -1.144 62.095 63.200 0.066 0.000 0.792 155 S HN 0.593 nan 8.310 nan 0.000 0.488 156 V N -0.481 119.446 119.914 0.022 0.000 3.541 156 V HA 0.195 4.318 4.120 0.003 0.000 0.267 156 V C 0.804 176.886 176.094 -0.020 0.000 1.213 156 V CA 0.048 62.355 62.300 0.011 0.000 1.149 156 V CB -1.435 30.396 31.823 0.015 0.000 0.822 156 V HN 0.496 nan 8.190 nan 0.000 0.462 157 N N 3.129 121.813 118.700 -0.027 0.000 2.365 157 N HA 0.023 4.765 4.740 0.003 0.000 0.265 157 N C -0.893 174.557 175.510 -0.100 0.000 1.288 157 N CA -0.503 52.508 53.050 -0.066 0.000 0.869 157 N CB 1.590 40.058 38.487 -0.032 0.000 1.071 157 N HN 0.248 nan 8.380 nan 0.000 0.480 158 P HA -0.158 nan 4.420 nan 0.000 0.218 158 P C 0.456 177.670 177.300 -0.143 0.000 1.148 158 P CA 1.605 64.588 63.100 -0.195 0.000 0.822 158 P CB 0.037 31.574 31.700 -0.272 0.000 0.784 159 H N -0.647 118.413 119.070 -0.016 0.000 2.428 159 H HA 0.118 4.676 4.556 0.003 0.000 0.296 159 H C 2.490 177.791 175.328 -0.045 0.000 1.062 159 H CA 0.533 56.564 56.048 -0.029 0.000 1.350 159 H CB -0.069 29.675 29.762 -0.030 0.000 1.403 159 H HN 0.029 nan 8.280 nan 0.000 0.533 160 R N 0.483 121.014 120.500 0.052 0.000 2.092 160 R HA -0.075 4.267 4.340 0.003 0.000 0.231 160 R C 2.086 178.390 176.300 0.007 0.000 1.119 160 R CA 0.918 57.021 56.100 0.004 0.000 0.970 160 R CB -0.119 30.174 30.300 -0.012 0.000 0.864 160 R HN 0.316 nan 8.270 nan 0.000 0.440 161 L N 0.513 121.741 121.223 0.008 0.000 2.056 161 L HA -0.144 4.199 4.340 0.003 0.000 0.207 161 L C 2.374 179.225 176.870 -0.032 0.000 1.078 161 L CA 1.069 55.911 54.840 0.004 0.000 0.749 161 L CB -0.387 41.675 42.059 0.004 0.000 0.901 161 L HN 0.124 nan 8.230 nan 0.000 0.433 162 E N 0.402 120.591 120.200 -0.018 0.000 2.077 162 E HA -0.153 4.199 4.350 0.003 0.000 0.193 162 E C 2.195 178.742 176.600 -0.088 0.000 0.989 162 E CA 1.393 57.770 56.400 -0.038 0.000 0.800 162 E CB -0.372 29.349 29.700 0.035 0.000 0.746 162 E HN 0.509 nan 8.360 nan 0.000 0.452 163 G N 1.131 109.900 108.800 -0.053 0.000 2.418 163 G HA2 -0.286 3.676 3.960 0.003 0.000 0.217 163 G HA3 -0.286 3.676 3.960 0.003 0.000 0.217 163 G C 1.506 176.331 174.900 -0.125 0.000 1.158 163 G CA 0.517 45.571 45.100 -0.077 0.000 0.771 163 G HN 0.265 nan 8.290 nan 0.000 0.545 164 Q N 0.291 120.037 119.800 -0.090 0.000 2.291 164 Q HA -0.054 4.288 4.340 0.003 0.000 0.205 164 Q C 2.441 178.282 176.000 -0.265 0.000 0.970 164 Q CA 1.224 56.986 55.803 -0.069 0.000 0.876 164 Q CB -0.115 28.676 28.738 0.088 0.000 0.935 164 Q HN 0.703 nan 8.270 nan 0.000 0.455 165 K N 0.729 120.911 120.400 -0.363 0.000 2.280 165 K HA -0.127 4.195 4.320 0.003 0.000 0.202 165 K C 1.796 177.735 176.600 -1.103 0.000 1.047 165 K CA 1.725 57.632 56.287 -0.633 0.000 0.942 165 K CB -0.375 31.780 32.500 -0.576 0.000 0.739 165 K HN 0.156 nan 8.250 nan 0.000 0.457 166 T N -0.103 113.879 114.554 -0.954 0.000 2.977 166 T HA -0.130 4.222 4.350 0.003 0.000 0.271 166 T C 1.865 176.129 174.700 -0.727 0.000 1.105 166 T CA 0.905 62.363 62.100 -1.071 0.000 1.116 166 T CB -0.327 68.256 68.868 -0.475 0.000 0.878 166 T HN 0.331 nan 8.240 nan 0.000 0.509 167 L N 0.707 121.579 121.223 -0.585 0.000 2.046 167 L HA 0.031 4.373 4.340 0.003 0.000 0.208 167 L C 2.950 179.519 176.870 -0.501 0.000 1.077 167 L CA 1.550 56.136 54.840 -0.424 0.000 0.747 167 L CB -0.764 41.023 42.059 -0.454 0.000 0.896 167 L HN 0.375 nan 8.230 nan 0.000 0.432 168 A N -0.183 122.141 122.820 -0.827 0.000 1.902 168 A HA -0.227 4.095 4.320 0.003 0.000 0.217 168 A C 2.104 179.319 177.584 -0.615 0.000 1.181 168 A CA 1.743 53.185 52.037 -0.991 0.000 0.623 168 A CB -1.107 16.956 19.000 -1.562 0.000 0.818 168 A HN 0.545 nan 8.150 nan 0.000 0.443 169 F N -0.017 119.400 119.950 -0.888 0.000 2.095 169 F HA -0.233 4.296 4.527 0.003 0.000 0.298 169 F C 2.612 178.160 175.800 -0.421 0.000 1.104 169 F CA 1.317 58.624 58.000 -1.155 0.000 1.232 169 F CB -0.332 37.750 39.000 -1.529 0.000 0.987 169 F HN 0.323 nan 8.300 nan 0.000 0.475 170 E N 0.196 120.380 120.200 -0.026 0.000 2.110 170 E HA -0.172 4.180 4.350 0.003 0.000 0.193 170 E C 2.216 178.872 176.600 0.093 0.000 0.988 170 E CA 1.225 57.700 56.400 0.125 0.000 0.804 170 E CB -0.229 29.538 29.700 0.112 0.000 0.745 170 E HN 0.205 nan 8.360 nan 0.000 0.458 171 V N 0.832 120.772 119.914 0.044 0.000 2.295 171 V HA -0.222 3.900 4.120 0.003 0.000 0.246 171 V C 2.317 178.487 176.094 0.125 0.000 1.049 171 V CA 1.316 63.671 62.300 0.092 0.000 1.024 171 V CB -0.291 31.634 31.823 0.171 0.000 0.648 171 V HN 0.133 nan 8.190 nan 0.000 0.447 172 V N 0.104 120.128 119.914 0.184 0.000 2.358 172 V HA -0.232 3.890 4.120 0.003 0.000 0.246 172 V C 2.274 178.507 176.094 0.230 0.000 1.047 172 V CA 2.047 64.503 62.300 0.261 0.000 1.035 172 V CB -0.716 31.385 31.823 0.464 0.000 0.658 172 V HN 0.540 nan 8.190 nan 0.000 0.452 173 D N -0.207 120.351 120.400 0.265 0.000 2.123 173 D HA -0.204 4.438 4.640 0.003 0.000 0.196 173 D C 2.174 178.548 176.300 0.124 0.000 0.992 173 D CA 1.718 55.849 54.000 0.219 0.000 0.833 173 D CB -0.026 40.923 40.800 0.248 0.000 0.954 173 D HN 0.634 nan 8.370 nan 0.000 0.455 174 E N -0.114 120.146 120.200 0.100 0.000 2.076 174 E HA -0.009 4.343 4.350 0.003 0.000 0.190 174 E C 2.121 178.728 176.600 0.013 0.000 0.979 174 E CA 0.349 56.782 56.400 0.055 0.000 0.807 174 E CB 0.035 29.764 29.700 0.048 0.000 0.761 174 E HN 0.168 nan 8.360 nan 0.000 0.454 175 L N -0.988 120.228 121.223 -0.011 0.000 2.341 175 L HA 0.202 4.544 4.340 0.003 0.000 0.214 175 L C 1.747 178.611 176.870 -0.010 0.000 1.115 175 L CA 0.679 55.481 54.840 -0.063 0.000 0.820 175 L CB 0.071 42.052 42.059 -0.129 0.000 0.944 175 L HN 0.541 nan 8.230 nan 0.000 0.452 176 G N -0.324 108.495 108.800 0.032 0.000 2.213 176 G HA2 -0.247 3.715 3.960 0.003 0.000 0.236 176 G HA3 -0.247 3.715 3.960 0.003 0.000 0.236 176 G C -0.101 174.822 174.900 0.038 0.000 0.991 176 G CA 0.271 45.391 45.100 0.034 0.000 0.629 176 G HN 0.396 nan 8.290 nan 0.000 0.517 177 D N -1.029 119.400 120.400 0.048 0.000 2.725 177 D HA 0.656 5.298 4.640 0.003 0.000 0.292 177 D C 0.084 176.430 176.300 0.077 0.000 1.288 177 D CA 0.594 54.627 54.000 0.055 0.000 0.784 177 D CB 0.633 41.432 40.800 -0.001 0.000 1.308 177 D HN 0.949 nan 8.370 nan 0.000 0.429 178 A N 1.127 124.000 122.820 0.088 0.000 2.351 178 A HA 0.632 4.954 4.320 0.003 0.000 0.257 178 A C -2.229 175.297 177.584 -0.097 0.000 1.087 178 A CA -0.697 51.387 52.037 0.079 0.000 0.798 178 A CB 0.046 19.042 19.000 -0.006 0.000 1.033 178 A HN 0.416 nan 8.150 nan 0.000 0.488 179 P HA 0.151 nan 4.420 nan 0.000 0.276 179 P C 0.151 177.310 177.300 -0.235 0.000 1.261 179 P CA -0.150 62.872 63.100 -0.130 0.000 0.800 179 P CB 0.488 32.189 31.700 0.003 0.000 1.066 180 H N -0.569 118.442 119.070 -0.099 0.000 2.389 180 H HA -0.018 4.540 4.556 0.003 0.000 0.299 180 H C 0.148 175.149 175.328 -0.545 0.000 1.081 180 H CA 1.597 57.443 56.048 -0.336 0.000 1.345 180 H CB -0.088 29.454 29.762 -0.366 0.000 1.393 180 H HN 0.448 nan 8.280 nan 0.000 0.520 181 Y N -1.155 119.218 120.300 0.123 0.000 2.524 181 Y HA 0.371 4.923 4.550 0.003 0.000 0.347 181 Y C -0.498 175.465 175.900 0.105 0.000 1.005 181 Y CA -0.948 57.206 58.100 0.090 0.000 1.025 181 Y CB 1.955 40.471 38.460 0.095 0.000 1.275 181 Y HN 0.007 nan 8.280 nan 0.000 0.460 182 H N 1.038 120.232 119.070 0.206 0.000 3.013 182 H HA 0.771 5.329 4.556 0.003 0.000 0.326 182 H C -1.320 174.109 175.328 0.168 0.000 0.973 182 H CA -0.647 55.520 56.048 0.198 0.000 1.369 182 H CB 0.781 30.685 29.762 0.235 0.000 1.598 182 H HN 0.899 nan 8.280 nan 0.000 0.518 183 A N 5.396 128.441 122.820 0.375 0.000 2.306 183 A HA 0.712 5.034 4.320 0.003 0.000 0.314 183 A C -0.894 176.879 177.584 0.314 0.000 1.164 183 A CA -0.538 51.706 52.037 0.346 0.000 0.822 183 A CB 0.390 19.591 19.000 0.335 0.000 1.130 183 A HN 0.722 nan 8.150 nan 0.000 0.496 184 L N -0.676 120.666 121.223 0.197 0.000 2.775 184 L HA 0.780 5.122 4.340 0.003 0.000 0.263 184 L C -3.250 173.644 176.870 0.040 0.000 1.017 184 L CA -2.279 52.592 54.840 0.052 0.000 0.891 184 L CB 1.944 43.876 42.059 -0.211 0.000 1.482 184 L HN 0.337 nan 8.230 nan 0.000 0.410 185 P HA 0.397 nan 4.420 nan 0.000 0.276 185 P C -1.226 176.034 177.300 -0.067 0.000 1.244 185 P CA -0.393 62.715 63.100 0.014 0.000 0.801 185 P CB 1.482 33.193 31.700 0.018 0.000 1.006 186 V N 1.696 121.580 119.914 -0.050 0.000 2.482 186 V HA 0.555 4.677 4.120 0.003 0.000 0.295 186 V C 0.764 176.826 176.094 -0.053 0.000 1.026 186 V CA 0.044 62.291 62.300 -0.087 0.000 0.856 186 V CB 1.118 32.856 31.823 -0.140 0.000 1.001 186 V HN 0.823 nan 8.190 nan 0.000 0.424 187 G N 2.520 111.305 108.800 -0.025 0.000 2.495 187 G HA2 0.058 4.020 3.960 0.003 0.000 0.219 187 G HA3 0.058 4.020 3.960 0.003 0.000 0.219 187 G C 0.770 175.670 174.900 -0.001 0.000 1.875 187 G CA 0.148 45.250 45.100 0.003 0.000 0.757 187 G HN 0.502 nan 8.290 nan 0.000 0.682 188 N N 0.841 119.564 118.700 0.039 0.000 2.467 188 N HA 0.140 4.882 4.740 0.003 0.000 0.184 188 N C 1.521 177.048 175.510 0.027 0.000 1.106 188 N CA 0.995 54.074 53.050 0.048 0.000 0.892 188 N CB 0.558 39.093 38.487 0.080 0.000 0.969 188 N HN 0.594 nan 8.380 nan 0.000 0.454 189 A N -1.095 121.724 122.820 -0.002 0.000 3.172 189 A HA -0.188 4.134 4.320 0.003 0.000 0.263 189 A C 1.706 179.294 177.584 0.008 0.000 1.215 189 A CA 1.419 53.436 52.037 -0.032 0.000 1.065 189 A CB -2.259 16.700 19.000 -0.069 0.000 1.148 189 A HN 0.398 nan 8.150 nan 0.000 0.904 190 G N -0.342 108.491 108.800 0.056 0.000 2.422 190 G HA2 -0.155 3.807 3.960 0.003 0.000 0.218 190 G HA3 -0.155 3.807 3.960 0.003 0.000 0.218 190 G C 1.193 176.146 174.900 0.088 0.000 1.140 190 G CA 1.478 46.627 45.100 0.081 0.000 0.775 190 G HN 0.666 nan 8.290 nan 0.000 0.545 191 N N 0.631 119.371 118.700 0.066 0.000 2.106 191 N HA -0.027 4.715 4.740 0.003 0.000 0.188 191 N C 2.116 177.584 175.510 -0.069 0.000 1.029 191 N CA 0.895 53.938 53.050 -0.011 0.000 0.848 191 N CB -0.276 38.004 38.487 -0.345 0.000 1.007 191 N HN 0.364 nan 8.380 nan 0.000 0.423 192 I N 0.113 120.583 120.570 -0.166 0.000 2.286 192 I HA -0.242 3.930 4.170 0.003 0.000 0.248 192 I C 1.440 177.566 176.117 0.014 0.000 1.115 192 I CA 1.172 62.367 61.300 -0.175 0.000 1.392 192 I CB -0.320 37.567 38.000 -0.189 0.000 1.065 192 I HN 0.100 nan 8.210 nan 0.000 0.418 193 T N 1.111 115.688 114.554 0.038 0.000 2.708 193 T HA -0.140 4.212 4.350 0.003 0.000 0.266 193 T C 1.936 176.714 174.700 0.130 0.000 1.037 193 T CA 1.481 63.642 62.100 0.103 0.000 1.146 193 T CB -0.403 68.511 68.868 0.076 0.000 0.865 193 T HN 0.566 nan 8.240 nan 0.000 0.435 194 A N 0.974 123.850 122.820 0.093 0.000 1.898 194 A HA -0.138 4.184 4.320 0.003 0.000 0.216 194 A C 1.983 179.562 177.584 -0.008 0.000 1.181 194 A CA 1.732 53.788 52.037 0.031 0.000 0.620 194 A CB -0.861 18.154 19.000 0.025 0.000 0.819 194 A HN 0.516 nan 8.150 nan 0.000 0.442 195 H N -1.914 117.093 119.070 -0.106 0.000 2.319 195 H HA -0.181 4.377 4.556 0.003 0.000 0.299 195 H C 1.811 177.166 175.328 0.045 0.000 1.092 195 H CA 1.875 57.831 56.048 -0.153 0.000 1.302 195 H CB -0.331 29.337 29.762 -0.157 0.000 1.373 195 H HN 0.746 nan 8.280 nan 0.000 0.497 196 W N 0.615 121.974 121.300 0.098 0.000 2.363 196 W HA -0.212 4.450 4.660 0.003 0.000 0.296 196 W C 1.751 178.310 176.519 0.066 0.000 1.212 196 W CA 0.990 58.406 57.345 0.117 0.000 1.260 196 W CB -0.109 29.385 29.460 0.058 0.000 1.131 196 W HN 0.238 nan 8.180 nan 0.000 0.530 197 M N 0.392 119.986 119.600 -0.011 0.000 2.108 197 M HA -0.150 4.332 4.480 0.003 0.000 0.261 197 M C 2.420 178.603 176.300 -0.195 0.000 1.066 197 M CA 2.200 57.419 55.300 -0.135 0.000 1.107 197 M CB -1.176 31.379 32.600 -0.075 0.000 1.356 197 M HN 0.019 nan 8.290 nan 0.000 0.406 198 G N -1.012 107.607 108.800 -0.301 0.000 2.421 198 G HA2 -0.220 3.742 3.960 0.003 0.000 0.216 198 G HA3 -0.220 3.742 3.960 0.003 0.000 0.216 198 G C 1.247 176.030 174.900 -0.195 0.000 1.171 198 G CA 0.721 45.530 45.100 -0.486 0.000 0.775 198 G HN 0.419 nan 8.290 nan 0.000 0.543 199 Y N 0.846 121.062 120.300 -0.140 0.000 2.181 199 Y HA -0.052 4.501 4.550 0.004 0.000 0.288 199 Y C 3.006 178.809 175.900 -0.163 0.000 1.146 199 Y CA 1.401 59.452 58.100 -0.081 0.000 1.164 199 Y CB 0.074 38.498 38.460 -0.059 0.000 0.982 199 Y HN 0.091 nan 8.280 nan 0.000 0.515 200 K N -0.200 120.030 120.400 -0.283 0.000 2.057 200 K HA -0.150 4.172 4.320 0.003 0.000 0.206 200 K C 2.362 178.953 176.600 -0.015 0.000 1.050 200 K CA 0.980 57.087 56.287 -0.301 0.000 0.935 200 K CB -0.303 31.878 32.500 -0.533 0.000 0.715 200 K HN 0.266 nan 8.250 nan 0.000 0.439 201 A N 0.607 123.457 122.820 0.050 0.000 1.902 201 A HA -0.182 4.140 4.320 0.003 0.000 0.217 201 A C 1.925 179.638 177.584 0.216 0.000 1.181 201 A CA 1.265 53.391 52.037 0.148 0.000 0.623 201 A CB -0.664 18.485 19.000 0.248 0.000 0.818 201 A HN 0.258 nan 8.150 nan 0.000 0.443 202 Y N -0.621 119.730 120.300 0.085 0.000 2.293 202 Y HA -0.127 4.425 4.550 0.003 0.000 0.291 202 Y C 2.327 178.245 175.900 0.029 0.000 1.137 202 Y CA 1.306 59.402 58.100 -0.005 0.000 1.202 202 Y CB -0.733 37.768 38.460 0.068 0.000 0.990 202 Y HN 0.676 nan 8.280 nan 0.000 0.537 203 H N -0.711 118.423 119.070 0.106 0.000 2.357 203 H HA -0.025 4.533 4.556 0.003 0.000 0.301 203 H C 2.190 177.503 175.328 -0.025 0.000 1.082 203 H CA 1.576 57.637 56.048 0.021 0.000 1.342 203 H CB -0.113 29.647 29.762 -0.004 0.000 1.389 203 H HN 0.184 nan 8.280 nan 0.000 0.511 204 A N 0.366 123.191 122.820 0.009 0.000 1.933 204 A HA -0.098 4.224 4.320 0.003 0.000 0.218 204 A C 2.280 179.797 177.584 -0.111 0.000 1.175 204 A CA 1.474 53.476 52.037 -0.058 0.000 0.628 204 A CB -0.787 18.214 19.000 0.002 0.000 0.814 204 A HN 0.466 nan 8.150 nan 0.000 0.444 205 L N -1.158 119.997 121.223 -0.113 0.000 2.291 205 L HA 0.162 4.504 4.340 0.003 0.000 0.214 205 L C 1.701 178.441 176.870 -0.216 0.000 1.120 205 L CA 1.871 56.609 54.840 -0.170 0.000 0.799 205 L CB -0.297 41.619 42.059 -0.238 0.000 0.925 205 L HN 0.744 nan 8.230 nan 0.000 0.446 206 G N -1.446 107.211 108.800 -0.238 0.000 2.176 206 G HA2 -0.294 3.668 3.960 0.003 0.000 0.232 206 G HA3 -0.294 3.668 3.960 0.003 0.000 0.232 206 G C 1.258 176.019 174.900 -0.232 0.000 0.986 206 G CA 0.438 45.399 45.100 -0.232 0.000 0.643 206 G HN 0.378 nan 8.290 nan 0.000 0.522 207 K N 0.178 120.374 120.400 -0.341 0.000 2.296 207 K HA 0.418 4.740 4.320 0.003 0.000 0.200 207 K C 1.155 177.659 176.600 -0.160 0.000 1.048 207 K CA 1.013 57.073 56.287 -0.379 0.000 0.966 207 K CB 0.307 32.263 32.500 -0.907 0.000 0.754 207 K HN 0.666 nan 8.250 nan 0.000 0.466 208 A N 0.956 123.744 122.820 -0.053 0.000 2.319 208 A HA 0.321 4.643 4.320 0.003 0.000 0.310 208 A C 0.096 177.745 177.584 0.110 0.000 1.152 208 A CA -0.599 51.507 52.037 0.114 0.000 0.783 208 A CB 1.281 20.459 19.000 0.296 0.000 1.184 208 A HN -0.118 nan 8.150 nan 0.000 0.474 209 K N 0.803 121.252 120.400 0.082 0.000 2.116 209 K HA -0.003 4.320 4.320 0.003 0.000 0.203 209 K C 1.106 177.832 176.600 0.211 0.000 1.052 209 K CA 1.478 57.814 56.287 0.083 0.000 0.952 209 K CB 0.001 32.520 32.500 0.032 0.000 0.729 209 K HN 0.858 nan 8.250 nan 0.000 0.446 210 R N -0.730 119.853 120.500 0.139 0.000 2.856 210 R HA 0.562 4.904 4.340 0.003 0.000 0.258 210 R C -0.872 175.421 176.300 -0.012 0.000 1.066 210 R CA -0.817 55.317 56.100 0.056 0.000 1.045 210 R CB 0.737 31.012 30.300 -0.041 0.000 1.178 210 R HN -0.152 nan 8.270 nan 0.000 0.499 211 L N 1.703 122.856 121.223 -0.117 0.000 2.322 211 L HA 0.544 4.886 4.340 0.003 0.000 0.281 211 L C -2.058 174.770 176.870 -0.071 0.000 1.014 211 L CA -2.325 52.456 54.840 -0.098 0.000 0.815 211 L CB 2.150 44.169 42.059 -0.065 0.000 1.247 211 L HN 0.603 nan 8.230 nan 0.000 0.421 212 P HA 0.235 nan 4.420 nan 0.000 0.276 212 P C -1.108 176.137 177.300 -0.092 0.000 1.252 212 P CA -0.670 62.313 63.100 -0.196 0.000 0.802 212 P CB 0.882 32.354 31.700 -0.379 0.000 1.035 213 R N 1.379 121.801 120.500 -0.129 0.000 2.221 213 R HA 0.375 4.717 4.340 0.003 0.000 0.327 213 R C 0.206 176.488 176.300 -0.030 0.000 1.033 213 R CA -0.650 55.388 56.100 -0.105 0.000 0.887 213 R CB 0.445 30.720 30.300 -0.042 0.000 1.057 213 R HN 0.432 nan 8.270 nan 0.000 0.455 214 M N 4.727 124.237 119.600 -0.150 0.000 2.162 214 M HA 0.199 4.682 4.480 0.003 0.000 0.356 214 M C -0.348 175.880 176.300 -0.119 0.000 1.303 214 M CA -0.036 55.205 55.300 -0.099 0.000 1.116 214 M CB 0.422 32.896 32.600 -0.210 0.000 1.632 214 M HN 0.435 nan 8.290 nan 0.000 0.469 215 L N 3.350 124.538 121.223 -0.058 0.000 2.301 215 L HA 0.557 4.899 4.340 0.003 0.000 0.278 215 L C 0.699 177.302 176.870 -0.445 0.000 1.022 215 L CA -0.674 54.030 54.840 -0.226 0.000 0.854 215 L CB 1.071 43.159 42.059 0.047 0.000 1.226 215 L HN 0.785 nan 8.230 nan 0.000 0.429 216 G N 2.204 110.632 108.800 -0.621 0.000 2.367 216 G HA2 0.686 4.648 3.960 0.003 0.000 0.314 216 G HA3 0.686 4.648 3.960 0.003 0.000 0.314 216 G C -1.152 173.240 174.900 -0.846 0.000 1.130 216 G CA -0.218 44.565 45.100 -0.529 0.000 0.864 216 G HN 0.279 nan 8.290 nan 0.000 0.486 217 F N -0.060 119.846 119.950 -0.073 0.000 2.540 217 F HA 0.467 4.996 4.527 0.003 0.000 0.317 217 F C 0.398 176.163 175.800 -0.059 0.000 1.104 217 F CA -0.748 57.218 58.000 -0.057 0.000 0.913 217 F CB 2.470 41.451 39.000 -0.033 0.000 1.170 217 F HN 0.270 nan 8.300 nan 0.000 0.450 218 Q N 1.432 121.294 119.800 0.102 0.000 2.399 218 Q HA 0.767 5.109 4.340 0.003 0.000 0.276 218 Q C -0.782 175.250 176.000 0.054 0.000 1.098 218 Q CA -1.429 54.395 55.803 0.036 0.000 0.827 218 Q CB 2.700 31.416 28.738 -0.036 0.000 1.386 218 Q HN 0.769 nan 8.270 nan 0.000 0.443 219 A N 0.709 123.547 122.820 0.030 0.000 2.440 219 A HA 0.422 4.745 4.320 0.003 0.000 0.251 219 A C 1.049 178.641 177.584 0.013 0.000 1.089 219 A CA 0.507 52.558 52.037 0.023 0.000 0.779 219 A CB 0.348 19.355 19.000 0.012 0.000 1.022 219 A HN 0.926 nan 8.150 nan 0.000 0.492 220 A N 2.593 125.421 122.820 0.013 0.000 1.986 220 A HA -0.027 4.295 4.320 0.003 0.000 0.220 220 A C 2.039 179.624 177.584 0.001 0.000 1.171 220 A CA 2.253 54.294 52.037 0.007 0.000 0.640 220 A CB -0.934 18.069 19.000 0.005 0.000 0.811 220 A HN 1.473 nan 8.150 nan 0.000 0.451 221 G N -1.979 106.821 108.800 0.001 0.000 2.848 221 G HA2 0.353 4.315 3.960 0.003 0.000 0.208 221 G HA3 0.353 4.315 3.960 0.003 0.000 0.208 221 G C 0.482 175.383 174.900 0.000 0.000 1.152 221 G CA 0.881 45.981 45.100 0.000 0.000 0.789 221 G HN 1.229 nan 8.290 nan 0.000 0.531 222 A N -0.241 122.577 122.820 -0.003 0.000 3.409 222 A HA 0.703 5.026 4.320 0.003 0.000 0.282 222 A C 0.235 177.803 177.584 -0.027 0.000 1.064 222 A CA 0.301 52.333 52.037 -0.008 0.000 0.889 222 A CB 0.295 19.293 19.000 -0.003 0.000 1.251 222 A HN 0.741 nan 8.150 nan 0.000 0.538 223 A N 1.918 124.719 122.820 -0.032 0.000 3.219 223 A HA 0.631 4.953 4.320 0.003 0.000 0.314 223 A C -1.230 176.299 177.584 -0.092 0.000 1.081 223 A CA -1.005 50.995 52.037 -0.061 0.000 0.995 223 A CB 0.095 19.072 19.000 -0.038 0.000 1.067 223 A HN 0.353 nan 8.150 nan 0.000 0.533 224 P HA -0.174 nan 4.420 nan 0.000 0.216 224 P C 1.301 178.400 177.300 -0.334 0.000 1.150 224 P CA 0.943 63.947 63.100 -0.159 0.000 0.837 224 P CB 0.157 31.762 31.700 -0.159 0.000 0.786 225 L N -1.140 119.804 121.223 -0.465 0.000 2.478 225 L HA -0.036 4.306 4.340 0.003 0.000 0.223 225 L C 2.438 179.159 176.870 -0.248 0.000 1.140 225 L CA 0.523 55.061 54.840 -0.502 0.000 0.842 225 L CB -0.337 41.405 42.059 -0.529 0.000 0.953 225 L HN -0.151 nan 8.230 nan 0.000 0.452 226 V N -0.744 119.070 119.914 -0.167 0.000 2.575 226 V HA -0.105 4.018 4.120 0.003 0.000 0.242 226 V C 2.085 178.149 176.094 -0.050 0.000 1.045 226 V CA 0.832 63.074 62.300 -0.098 0.000 1.065 226 V CB 0.004 31.785 31.823 -0.070 0.000 0.717 226 V HN 0.288 nan 8.190 nan 0.000 0.467 227 L N 0.788 121.989 121.223 -0.035 0.000 2.291 227 L HA 0.193 4.535 4.340 0.003 0.000 0.214 227 L C 1.811 178.710 176.870 0.049 0.000 1.120 227 L CA 1.141 55.986 54.840 0.009 0.000 0.799 227 L CB -0.659 41.413 42.059 0.021 0.000 0.925 227 L HN 0.589 nan 8.230 nan 0.000 0.446 228 G N 1.213 110.055 108.800 0.070 0.000 2.147 228 G HA2 -0.281 3.681 3.960 0.003 0.000 0.244 228 G HA3 -0.281 3.681 3.960 0.003 0.000 0.244 228 G C 0.107 175.191 174.900 0.307 0.000 1.005 228 G CA 0.464 45.677 45.100 0.189 0.000 0.713 228 G HN 0.553 nan 8.290 nan 0.000 0.515 229 R N -2.017 118.681 120.500 0.331 0.000 2.692 229 R HA 0.651 4.994 4.340 0.003 0.000 0.269 229 R C -3.446 173.091 176.300 0.395 0.000 1.030 229 R CA -2.080 54.223 56.100 0.337 0.000 0.882 229 R CB 0.404 30.796 30.300 0.154 0.000 1.250 229 R HN 0.037 nan 8.270 nan 0.000 0.465 230 P HA 0.071 nan 4.420 nan 0.000 0.269 230 P C -0.826 176.569 177.300 0.159 0.000 1.209 230 P CA -0.462 62.818 63.100 0.301 0.000 0.776 230 P CB 0.664 32.482 31.700 0.197 0.000 0.876 231 V N 4.003 123.991 119.914 0.123 0.000 2.334 231 V HA 0.090 4.213 4.120 0.003 0.000 0.281 231 V C 1.191 177.324 176.094 0.065 0.000 1.016 231 V CA -0.166 62.177 62.300 0.072 0.000 0.832 231 V CB 1.144 32.994 31.823 0.044 0.000 0.999 231 V HN 0.536 nan 8.190 nan 0.000 0.439 232 E N 3.420 123.653 120.200 0.055 0.000 2.208 232 E HA -0.008 4.344 4.350 0.003 0.000 0.193 232 E C 0.600 177.221 176.600 0.036 0.000 0.988 232 E CA 0.655 57.083 56.400 0.047 0.000 0.828 232 E CB 0.187 29.911 29.700 0.039 0.000 0.763 232 E HN 0.426 nan 8.360 nan 0.000 0.478 233 R N 1.369 121.887 120.500 0.030 0.000 2.868 233 R HA 0.275 4.617 4.340 0.003 0.000 0.289 233 R C -2.319 173.992 176.300 0.018 0.000 1.443 233 R CA -1.747 54.366 56.100 0.022 0.000 1.651 233 R CB 0.393 30.703 30.300 0.018 0.000 1.242 233 R HN 0.079 nan 8.270 nan 0.000 0.621 234 P HA 0.213 nan 4.420 nan 0.000 0.271 234 P C -0.417 176.886 177.300 0.006 0.000 1.218 234 P CA -0.010 63.097 63.100 0.013 0.000 0.780 234 P CB 1.239 32.949 31.700 0.016 0.000 0.901 235 E N 0.466 120.667 120.200 0.002 0.000 2.352 235 E HA 0.636 4.988 4.350 0.003 0.000 0.280 235 E C -1.663 174.934 176.600 -0.006 0.000 0.930 235 E CA -0.481 55.916 56.400 -0.004 0.000 0.765 235 E CB 1.674 31.372 29.700 -0.004 0.000 1.219 235 E HN 0.535 nan 8.360 nan 0.000 0.434 236 T N 3.094 117.641 114.554 -0.011 0.000 2.983 236 T HA 0.164 4.516 4.350 0.003 0.000 0.357 236 T C -0.037 174.649 174.700 -0.022 0.000 1.830 236 T CA -0.493 61.599 62.100 -0.013 0.000 1.080 236 T CB 0.099 68.962 68.868 -0.008 0.000 1.675 236 T HN 0.448 nan 8.240 nan 0.000 0.497 237 L N 2.005 123.209 121.223 -0.032 0.000 2.275 237 L HA 0.260 4.602 4.340 0.003 0.000 0.215 237 L C 1.997 178.835 176.870 -0.053 0.000 1.119 237 L CA 1.100 55.910 54.840 -0.049 0.000 0.790 237 L CB -0.303 41.714 42.059 -0.070 0.000 0.919 237 L HN 0.785 nan 8.230 nan 0.000 0.443 238 A N -0.263 122.534 122.820 -0.038 0.000 2.990 238 A HA 0.177 4.499 4.320 0.003 0.000 0.282 238 A C 1.447 179.028 177.584 -0.005 0.000 1.688 238 A CA -0.094 51.929 52.037 -0.024 0.000 1.391 238 A CB -0.455 18.541 19.000 -0.007 0.000 1.112 238 A HN 0.247 nan 8.150 nan 0.000 0.588 239 T N 1.451 116.000 114.554 -0.009 0.000 2.685 239 T HA -0.273 4.079 4.350 0.003 0.000 0.268 239 T C 2.189 176.904 174.700 0.024 0.000 1.034 239 T CA 2.139 64.241 62.100 0.002 0.000 1.149 239 T CB -0.183 68.683 68.868 -0.003 0.000 0.860 239 T HN 0.844 nan 8.240 nan 0.000 0.449 240 A N 1.258 124.102 122.820 0.040 0.000 2.125 240 A HA 0.045 4.367 4.320 0.003 0.000 0.219 240 A C 1.925 179.551 177.584 0.071 0.000 1.156 240 A CA 1.169 53.249 52.037 0.070 0.000 0.671 240 A CB -0.793 18.267 19.000 0.101 0.000 0.794 240 A HN 0.799 nan 8.150 nan 0.000 0.459 241 I N -4.943 115.655 120.570 0.046 0.000 3.817 241 I HA 0.383 4.555 4.170 0.003 0.000 0.325 241 I C 0.590 176.719 176.117 0.020 0.000 1.550 241 I CA -0.466 60.855 61.300 0.035 0.000 1.100 241 I CB 0.251 38.267 38.000 0.027 0.000 1.216 241 I HN 0.033 nan 8.210 nan 0.000 0.481 242 R N 2.284 122.798 120.500 0.022 0.000 4.164 242 R HA 0.471 4.813 4.340 0.003 0.000 0.195 242 R C -1.220 175.093 176.300 0.022 0.000 1.712 242 R CA -0.204 55.905 56.100 0.014 0.000 1.457 242 R CB -0.120 30.184 30.300 0.007 0.000 1.387 242 R HN 0.358 nan 8.270 nan 0.000 0.785 243 I N 0.420 121.002 120.570 0.020 0.000 2.466 243 I HA 0.295 4.467 4.170 0.003 0.000 0.289 243 I C 0.948 177.079 176.117 0.024 0.000 1.026 243 I CA -0.334 60.986 61.300 0.032 0.000 1.078 243 I CB 2.377 40.400 38.000 0.038 0.000 1.249 243 I HN 0.331 nan 8.210 nan 0.000 0.429 244 G N 3.556 112.386 108.800 0.048 0.000 2.921 244 G HA2 0.017 3.979 3.960 0.003 0.000 0.213 244 G HA3 0.017 3.979 3.960 0.003 0.000 0.213 244 G C 0.510 175.481 174.900 0.118 0.000 1.143 244 G CA 0.134 45.270 45.100 0.060 0.000 0.764 244 G HN 0.475 nan 8.290 nan 0.000 0.542 245 N N 0.947 119.732 118.700 0.142 0.000 2.725 245 N HA 0.239 4.981 4.740 0.003 0.000 0.248 245 N C -2.960 172.684 175.510 0.224 0.000 1.402 245 N CA -0.968 52.232 53.050 0.249 0.000 0.766 245 N CB 1.957 40.566 38.487 0.202 0.000 1.223 245 N HN -0.016 nan 8.380 nan 0.000 0.515 246 P HA 0.002 nan 4.420 nan 0.000 0.261 246 P C 0.721 178.141 177.300 0.199 0.000 1.183 246 P CA 0.042 63.213 63.100 0.119 0.000 0.761 246 P CB 0.924 32.599 31.700 -0.042 0.000 0.785 247 A N 3.871 126.774 122.820 0.138 0.000 1.972 247 A HA -0.097 4.225 4.320 0.003 0.000 0.219 247 A C 1.633 179.296 177.584 0.131 0.000 1.169 247 A CA 1.327 53.439 52.037 0.125 0.000 0.635 247 A CB -0.599 18.454 19.000 0.089 0.000 0.810 247 A HN 0.547 nan 8.150 nan 0.000 0.446 248 S N -0.828 114.946 115.700 0.123 0.000 2.481 248 S HA 0.081 4.553 4.470 0.003 0.000 0.243 248 S C 0.620 175.314 174.600 0.158 0.000 1.152 248 S CA -0.769 57.501 58.200 0.117 0.000 1.168 248 S CB -0.314 62.931 63.200 0.074 0.000 0.835 248 S HN 0.640 nan 8.310 nan 0.000 0.474 249 W N 2.794 124.097 121.300 0.005 0.000 2.317 249 W HA -0.249 4.413 4.660 0.003 0.000 0.318 249 W C 1.903 178.418 176.519 -0.007 0.000 1.227 249 W CA 1.922 59.266 57.345 -0.003 0.000 1.269 249 W CB -0.654 28.805 29.460 -0.001 0.000 1.155 249 W HN 0.525 nan 8.180 nan 0.000 0.484 250 Q N -0.378 119.640 119.800 0.363 0.000 2.084 250 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 250 Q C 2.382 178.470 176.000 0.146 0.000 0.978 250 Q CA 2.373 58.312 55.803 0.227 0.000 0.844 250 Q CB -0.866 27.946 28.738 0.122 0.000 0.898 250 Q HN 0.223 nan 8.270 nan 0.000 0.426 251 G N 0.270 109.142 108.800 0.120 0.000 2.440 251 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 251 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 251 G C 1.439 176.372 174.900 0.056 0.000 1.154 251 G CA 0.916 46.071 45.100 0.091 0.000 0.767 251 G HN 0.510 nan 8.290 nan 0.000 0.552 252 A N 0.103 122.935 122.820 0.020 0.000 1.873 252 A HA 0.092 4.415 4.320 0.003 0.000 0.215 252 A C 2.610 180.142 177.584 -0.086 0.000 1.186 252 A CA 1.813 53.810 52.037 -0.066 0.000 0.616 252 A CB -0.659 18.258 19.000 -0.138 0.000 0.823 252 A HN 0.257 nan 8.150 nan 0.000 0.442 253 V N 0.056 119.955 119.914 -0.024 0.000 2.343 253 V HA -0.271 3.851 4.120 0.003 0.000 0.247 253 V C 2.649 178.721 176.094 -0.036 0.000 1.051 253 V CA 2.260 64.551 62.300 -0.014 0.000 1.036 253 V CB -0.835 31.051 31.823 0.105 0.000 0.654 253 V HN 0.511 nan 8.190 nan 0.000 0.451 254 R N -0.033 120.469 120.500 0.003 0.000 2.075 254 R HA -0.092 4.250 4.340 0.003 0.000 0.232 254 R C 2.463 178.700 176.300 -0.105 0.000 1.126 254 R CA 1.413 57.517 56.100 0.006 0.000 0.963 254 R CB -0.581 29.771 30.300 0.086 0.000 0.858 254 R HN 0.536 nan 8.270 nan 0.000 0.435 255 A N 1.599 124.322 122.820 -0.161 0.000 1.902 255 A HA -0.226 4.096 4.320 0.003 0.000 0.217 255 A C 2.075 179.263 177.584 -0.661 0.000 1.181 255 A CA 1.557 53.274 52.037 -0.534 0.000 0.623 255 A CB -0.405 18.448 19.000 -0.244 0.000 0.818 255 A HN 0.239 nan 8.150 nan 0.000 0.443 256 K N -0.176 120.002 120.400 -0.370 0.000 2.009 256 K HA -0.211 4.111 4.320 0.003 0.000 0.210 256 K C 1.954 178.373 176.600 -0.301 0.000 1.049 256 K CA 1.841 57.934 56.287 -0.324 0.000 0.929 256 K CB -0.230 32.137 32.500 -0.221 0.000 0.714 256 K HN 0.638 nan 8.250 nan 0.000 0.440 257 E N 0.366 120.435 120.200 -0.217 0.000 2.028 257 E HA -0.182 4.170 4.350 0.003 0.000 0.191 257 E C 2.089 178.592 176.600 -0.162 0.000 0.988 257 E CA 1.399 57.710 56.400 -0.147 0.000 0.799 257 E CB -0.008 29.649 29.700 -0.072 0.000 0.755 257 E HN 0.403 nan 8.360 nan 0.000 0.447 258 E N 0.549 120.640 120.200 -0.181 0.000 2.110 258 E HA -0.159 4.193 4.350 0.003 0.000 0.193 258 E C 2.174 178.657 176.600 -0.195 0.000 0.988 258 E CA 1.467 57.831 56.400 -0.059 0.000 0.804 258 E CB -0.049 29.790 29.700 0.231 0.000 0.745 258 E HN 0.178 nan 8.360 nan 0.000 0.458 259 S N -0.703 114.548 115.700 -0.747 0.000 2.527 259 S HA 0.104 4.576 4.470 0.003 0.000 0.222 259 S C 1.561 175.960 174.600 -0.335 0.000 0.985 259 S CA 0.415 58.132 58.200 -0.806 0.000 0.921 259 S CB 0.380 62.762 63.200 -1.362 0.000 0.772 259 S HN 0.356 nan 8.310 nan 0.000 0.529 260 G N 0.443 109.092 108.800 -0.251 0.000 2.198 260 G HA2 -0.057 3.905 3.960 0.003 0.000 0.257 260 G HA3 -0.057 3.905 3.960 0.003 0.000 0.257 260 G C 0.401 175.223 174.900 -0.130 0.000 1.042 260 G CA 0.104 45.120 45.100 -0.140 0.000 0.791 260 G HN 1.043 nan 8.290 nan 0.000 0.502 261 G N -1.731 106.954 108.800 -0.193 0.000 2.736 261 G HA2 0.984 4.946 3.960 0.003 0.000 0.229 261 G HA3 0.984 4.946 3.960 0.003 0.000 0.229 261 G C 0.120 174.928 174.900 -0.153 0.000 1.380 261 G CA 0.520 45.530 45.100 -0.150 0.000 1.040 261 G HN 1.726 nan 8.290 nan 0.000 0.568 262 V N -3.238 116.562 119.914 -0.191 0.000 3.206 262 V HA 0.777 4.899 4.120 0.003 0.000 0.305 262 V C -1.219 174.679 176.094 -0.327 0.000 1.257 262 V CA -1.137 61.035 62.300 -0.213 0.000 1.057 262 V CB 1.878 33.601 31.823 -0.166 0.000 1.075 262 V HN 0.641 nan 8.190 nan 0.000 0.443 263 I N 1.433 121.823 120.570 -0.299 0.000 2.503 263 I HA 0.594 4.766 4.170 0.003 0.000 0.282 263 I C -0.397 175.563 176.117 -0.263 0.000 1.059 263 I CA -0.108 60.982 61.300 -0.351 0.000 1.081 263 I CB 1.748 39.581 38.000 -0.278 0.000 1.210 263 I HN 0.835 nan 8.210 nan 0.000 0.450 264 E N 3.822 123.849 120.200 -0.289 0.000 2.393 264 E HA 0.834 5.186 4.350 0.003 0.000 0.265 264 E C -0.862 175.783 176.600 0.075 0.000 0.941 264 E CA -1.104 55.260 56.400 -0.060 0.000 0.801 264 E CB 2.521 32.246 29.700 0.041 0.000 1.313 264 E HN 0.554 nan 8.360 nan 0.000 0.435 265 A N 0.633 123.512 122.820 0.098 0.000 2.320 265 A HA 0.698 5.020 4.320 0.003 0.000 0.334 265 A C -0.575 177.077 177.584 0.113 0.000 1.147 265 A CA -0.615 51.481 52.037 0.099 0.000 0.820 265 A CB 0.944 19.965 19.000 0.035 0.000 1.218 265 A HN 0.349 nan 8.150 nan 0.000 0.482 266 V N -0.655 119.309 119.914 0.084 0.000 2.789 266 V HA 0.824 4.946 4.120 0.003 0.000 0.311 266 V C 0.141 176.247 176.094 0.019 0.000 1.073 266 V CA -0.153 62.167 62.300 0.033 0.000 0.921 266 V CB 0.944 32.769 31.823 0.003 0.000 1.009 266 V HN 1.237 nan 8.190 nan 0.000 0.426 267 T N -0.984 113.571 114.554 0.001 0.000 2.828 267 T HA 0.269 4.621 4.350 0.003 0.000 0.290 267 T C 0.567 175.270 174.700 0.005 0.000 1.019 267 T CA 0.277 62.377 62.100 -0.001 0.000 1.031 267 T CB 0.958 69.819 68.868 -0.012 0.000 1.001 267 T HN 0.706 nan 8.240 nan 0.000 0.531 268 D N 0.127 120.528 120.400 0.002 0.000 2.178 268 D HA -0.046 4.596 4.640 0.003 0.000 0.201 268 D C 2.043 178.351 176.300 0.013 0.000 0.980 268 D CA 1.168 55.169 54.000 0.001 0.000 0.842 268 D CB -0.063 40.732 40.800 -0.008 0.000 0.948 268 D HN 0.770 nan 8.370 nan 0.000 0.472 269 E N 0.313 120.521 120.200 0.013 0.000 2.077 269 E HA -0.160 4.192 4.350 0.003 0.000 0.193 269 E C 1.921 178.555 176.600 0.058 0.000 0.989 269 E CA 0.792 57.209 56.400 0.029 0.000 0.800 269 E CB -0.004 29.699 29.700 0.005 0.000 0.746 269 E HN 0.399 nan 8.360 nan 0.000 0.452 270 E N 0.484 120.697 120.200 0.022 0.000 2.106 270 E HA -0.152 4.200 4.350 0.003 0.000 0.192 270 E C 2.108 178.777 176.600 0.116 0.000 0.984 270 E CA 0.677 57.092 56.400 0.025 0.000 0.806 270 E CB -0.008 29.672 29.700 -0.033 0.000 0.750 270 E HN 0.265 nan 8.360 nan 0.000 0.458 271 I N 0.555 121.174 120.570 0.083 0.000 2.179 271 I HA -0.266 3.906 4.170 0.003 0.000 0.242 271 I C 1.997 178.202 176.117 0.146 0.000 1.088 271 I CA 0.681 62.039 61.300 0.097 0.000 1.357 271 I CB -0.099 37.924 38.000 0.038 0.000 1.051 271 I HN 0.128 nan 8.210 nan 0.000 0.409 272 L N -0.173 121.117 121.223 0.113 0.000 2.083 272 L HA -0.222 4.120 4.340 0.003 0.000 0.209 272 L C 2.290 179.307 176.870 0.245 0.000 1.083 272 L CA 1.816 56.741 54.840 0.143 0.000 0.752 272 L CB -1.135 40.975 42.059 0.086 0.000 0.899 272 L HN 0.179 nan 8.230 nan 0.000 0.433 273 F N 0.276 120.274 119.950 0.081 0.000 2.134 273 F HA -0.192 4.337 4.527 0.003 0.000 0.299 273 F C 2.331 178.218 175.800 0.144 0.000 1.097 273 F CA 1.361 59.391 58.000 0.050 0.000 1.264 273 F CB -0.269 38.679 39.000 -0.085 0.000 1.001 273 F HN 0.035 nan 8.300 nan 0.000 0.479 274 A N -0.782 122.281 122.820 0.404 0.000 1.969 274 A HA -0.208 4.114 4.320 0.003 0.000 0.218 274 A C 2.064 179.853 177.584 0.342 0.000 1.169 274 A CA 1.449 53.765 52.037 0.465 0.000 0.635 274 A CB -1.584 17.676 19.000 0.432 0.000 0.810 274 A HN 0.648 nan 8.150 nan 0.000 0.445 275 Y N 0.703 121.084 120.300 0.136 0.000 2.145 275 Y HA -0.207 4.345 4.550 0.003 0.000 0.286 275 Y C 2.475 178.411 175.900 0.061 0.000 1.145 275 Y CA 2.123 60.282 58.100 0.099 0.000 1.148 275 Y CB -0.269 38.246 38.460 0.092 0.000 0.981 275 Y HN 0.238 nan 8.280 nan 0.000 0.507 276 R N -1.275 119.266 120.500 0.068 0.000 2.075 276 R HA -0.202 4.140 4.340 0.003 0.000 0.232 276 R C 2.186 178.380 176.300 -0.176 0.000 1.126 276 R CA 1.609 57.635 56.100 -0.124 0.000 0.963 276 R CB -1.003 29.233 30.300 -0.106 0.000 0.858 276 R HN 0.495 nan 8.270 nan 0.000 0.435 277 Y N 1.970 122.122 120.300 -0.247 0.000 2.097 277 Y HA -0.245 4.307 4.550 0.004 0.000 0.282 277 Y C 2.015 177.857 175.900 -0.096 0.000 1.152 277 Y CA 1.592 59.583 58.100 -0.181 0.000 1.136 277 Y CB -0.457 37.987 38.460 -0.027 0.000 0.975 277 Y HN -0.070 nan 8.280 nan 0.000 0.498 278 L N -0.216 120.941 121.223 -0.110 0.000 2.042 278 L HA -0.270 4.072 4.340 0.003 0.000 0.210 278 L C 2.793 179.495 176.870 -0.279 0.000 1.076 278 L CA 1.380 56.099 54.840 -0.203 0.000 0.749 278 L CB -1.010 41.024 42.059 -0.041 0.000 0.893 278 L HN 0.402 nan 8.230 nan 0.000 0.432 279 A N -0.007 122.660 122.820 -0.254 0.000 1.872 279 A HA -0.153 4.170 4.320 0.003 0.000 0.214 279 A C 2.363 179.792 177.584 -0.259 0.000 1.187 279 A CA 1.325 53.213 52.037 -0.248 0.000 0.614 279 A CB -0.368 18.446 19.000 -0.311 0.000 0.826 279 A HN 0.313 nan 8.150 nan 0.000 0.442 280 R N -0.858 119.475 120.500 -0.278 0.000 2.119 280 R HA 0.022 4.364 4.340 0.003 0.000 0.222 280 R C 1.564 177.704 176.300 -0.268 0.000 1.088 280 R CA 1.140 57.094 56.100 -0.243 0.000 0.984 280 R CB 0.029 30.204 30.300 -0.207 0.000 0.884 280 R HN 0.426 nan 8.270 nan 0.000 0.447 281 E N -0.148 119.801 120.200 -0.419 0.000 2.290 281 E HA 0.004 4.356 4.350 0.003 0.000 0.197 281 E C 1.316 177.683 176.600 -0.388 0.000 0.948 281 E CA 0.612 56.748 56.400 -0.441 0.000 0.895 281 E CB 0.518 29.790 29.700 -0.714 0.000 0.865 281 E HN 0.218 nan 8.360 nan 0.000 0.486 282 E N -0.270 119.673 120.200 -0.428 0.000 2.447 282 E HA 0.143 4.495 4.350 0.003 0.000 0.204 282 E C 0.921 177.404 176.600 -0.196 0.000 0.977 282 E CA 0.590 56.824 56.400 -0.277 0.000 0.950 282 E CB 1.010 30.548 29.700 -0.270 0.000 0.975 282 E HN 0.273 nan 8.360 nan 0.000 0.496 283 G N 2.116 110.797 108.800 -0.198 0.000 2.143 283 G HA2 -0.275 3.687 3.960 0.003 0.000 0.248 283 G HA3 -0.275 3.687 3.960 0.003 0.000 0.248 283 G C 0.218 175.052 174.900 -0.110 0.000 0.991 283 G CA 0.281 45.301 45.100 -0.133 0.000 0.689 283 G HN 0.233 nan 8.290 nan 0.000 0.522 284 I N 0.497 120.964 120.570 -0.171 0.000 2.330 284 I HA 0.451 4.623 4.170 0.003 0.000 0.289 284 I C -0.272 175.780 176.117 -0.108 0.000 1.001 284 I CA -1.060 60.098 61.300 -0.237 0.000 1.193 284 I CB 1.107 38.860 38.000 -0.411 0.000 1.345 284 I HN 0.042 nan 8.210 nan 0.000 0.461 285 F N 8.819 128.647 119.950 -0.204 0.000 2.334 285 F HA 0.493 5.022 4.527 0.003 0.000 0.367 285 F C 0.161 175.849 175.800 -0.187 0.000 1.115 285 F CA -1.486 56.391 58.000 -0.204 0.000 1.116 285 F CB 0.296 39.215 39.000 -0.134 0.000 1.230 285 F HN 0.559 nan 8.300 nan 0.000 0.484 286 C N 3.880 123.069 119.300 -0.185 0.000 2.771 286 C HA 0.840 5.303 4.460 0.003 0.000 0.333 286 C C -0.158 174.794 174.990 -0.063 0.000 1.267 286 C CA -0.961 57.971 59.018 -0.145 0.000 1.721 286 C CB 1.157 28.918 27.740 0.035 0.000 2.222 286 C HN 0.850 nan 8.230 nan 0.000 0.485 287 E N 1.423 121.615 120.200 -0.012 0.000 2.371 287 E HA 0.319 4.671 4.350 0.003 0.000 0.257 287 E C -2.118 174.554 176.600 0.120 0.000 1.134 287 E CA -1.022 55.416 56.400 0.062 0.000 0.919 287 E CB 0.184 29.897 29.700 0.021 0.000 1.025 287 E HN 0.402 nan 8.360 nan 0.000 0.438 288 P HA -0.298 nan 4.420 nan 0.000 0.216 288 P C 1.203 178.511 177.300 0.014 0.000 1.157 288 P CA 2.470 65.510 63.100 -0.100 0.000 0.880 288 P CB -0.062 31.502 31.700 -0.227 0.000 0.791 289 A N -0.729 122.107 122.820 0.026 0.000 1.883 289 A HA -0.227 4.095 4.320 0.003 0.000 0.217 289 A C 2.349 179.976 177.584 0.072 0.000 1.186 289 A CA 2.447 54.513 52.037 0.049 0.000 0.624 289 A CB -1.621 17.416 19.000 0.061 0.000 0.822 289 A HN 0.154 nan 8.150 nan 0.000 0.444 290 S N -0.005 115.749 115.700 0.090 0.000 2.370 290 S HA -0.089 4.383 4.470 0.003 0.000 0.226 290 S C 2.225 176.886 174.600 0.102 0.000 1.033 290 S CA 1.229 59.489 58.200 0.100 0.000 1.011 290 S CB -0.519 62.752 63.200 0.117 0.000 0.852 290 S HN 0.845 nan 8.310 nan 0.000 0.457 291 A N 1.351 124.250 122.820 0.132 0.000 2.070 291 A HA 0.174 4.496 4.320 0.003 0.000 0.220 291 A C 2.269 179.916 177.584 0.105 0.000 1.159 291 A CA 1.426 53.556 52.037 0.156 0.000 0.656 291 A CB -0.846 18.310 19.000 0.260 0.000 0.800 291 A HN 0.511 nan 8.150 nan 0.000 0.453 292 A N -0.082 122.785 122.820 0.078 0.000 1.972 292 A HA 0.148 4.470 4.320 0.003 0.000 0.219 292 A C 2.421 180.004 177.584 -0.002 0.000 1.169 292 A CA 1.869 53.935 52.037 0.050 0.000 0.635 292 A CB -0.787 18.258 19.000 0.074 0.000 0.810 292 A HN 0.987 nan 8.150 nan 0.000 0.446 293 A N -0.982 121.863 122.820 0.042 0.000 1.898 293 A HA -0.077 4.245 4.320 0.003 0.000 0.216 293 A C 2.149 179.660 177.584 -0.121 0.000 1.181 293 A CA 2.126 54.188 52.037 0.041 0.000 0.620 293 A CB -0.438 18.621 19.000 0.099 0.000 0.819 293 A HN 0.547 nan 8.150 nan 0.000 0.442 294 M N 0.163 119.723 119.600 -0.067 0.000 2.175 294 M HA 0.084 4.566 4.480 0.003 0.000 0.264 294 M C 2.086 178.312 176.300 -0.124 0.000 1.063 294 M CA 1.539 56.766 55.300 -0.122 0.000 1.119 294 M CB -0.597 32.000 32.600 -0.005 0.000 1.377 294 M HN 0.350 nan 8.290 nan 0.000 0.415 295 A N -0.466 122.344 122.820 -0.018 0.000 1.933 295 A HA 0.039 4.361 4.320 0.003 0.000 0.218 295 A C 2.323 179.749 177.584 -0.264 0.000 1.175 295 A CA 1.685 53.744 52.037 0.037 0.000 0.628 295 A CB -1.752 17.265 19.000 0.027 0.000 0.814 295 A HN 0.603 nan 8.150 nan 0.000 0.444 296 G N -0.624 107.731 108.800 -0.742 0.000 2.418 296 G HA2 -0.091 3.871 3.960 0.003 0.000 0.217 296 G HA3 -0.091 3.871 3.960 0.003 0.000 0.217 296 G C 1.484 175.826 174.900 -0.929 0.000 1.158 296 G CA 1.207 45.254 45.100 -1.756 0.000 0.771 296 G HN 0.317 nan 8.290 nan 0.000 0.545 297 V N 0.174 119.750 119.914 -0.565 0.000 2.358 297 V HA -0.081 4.041 4.120 0.003 0.000 0.246 297 V C 2.431 178.372 176.094 -0.255 0.000 1.047 297 V CA 1.390 63.491 62.300 -0.331 0.000 1.035 297 V CB -0.644 30.985 31.823 -0.323 0.000 0.658 297 V HN 0.387 nan 8.190 nan 0.000 0.452 298 F N 0.523 120.325 119.950 -0.248 0.000 2.126 298 F HA -0.243 4.286 4.527 0.003 0.000 0.299 298 F C 2.559 178.237 175.800 -0.202 0.000 1.096 298 F CA 2.115 59.988 58.000 -0.212 0.000 1.255 298 F CB -0.149 38.735 39.000 -0.194 0.000 0.997 298 F HN 0.052 nan 8.300 nan 0.000 0.479 299 K N 0.415 120.801 120.400 -0.024 0.000 2.002 299 K HA -0.214 4.108 4.320 0.003 0.000 0.209 299 K C 1.914 178.489 176.600 -0.043 0.000 1.048 299 K CA 1.478 57.730 56.287 -0.058 0.000 0.930 299 K CB -0.289 32.159 32.500 -0.086 0.000 0.714 299 K HN 0.123 nan 8.250 nan 0.000 0.438 300 L N 1.343 122.533 121.223 -0.055 0.000 2.141 300 L HA -0.101 4.241 4.340 0.003 0.000 0.209 300 L C 2.153 178.981 176.870 -0.071 0.000 1.094 300 L CA 1.223 56.036 54.840 -0.046 0.000 0.763 300 L CB -0.416 41.614 42.059 -0.049 0.000 0.908 300 L HN 0.231 nan 8.230 nan 0.000 0.437 301 L N -0.567 120.610 121.223 -0.077 0.000 2.027 301 L HA -0.210 4.132 4.340 0.003 0.000 0.206 301 L C 2.774 179.622 176.870 -0.037 0.000 1.074 301 L CA 1.440 56.242 54.840 -0.064 0.000 0.745 301 L CB -0.488 41.540 42.059 -0.052 0.000 0.898 301 L HN 0.355 nan 8.230 nan 0.000 0.433 302 R N 0.455 120.938 120.500 -0.027 0.000 2.120 302 R HA -0.162 4.180 4.340 0.003 0.000 0.234 302 R C 1.488 177.765 176.300 -0.038 0.000 1.123 302 R CA 1.523 57.600 56.100 -0.039 0.000 0.975 302 R CB -0.439 29.825 30.300 -0.061 0.000 0.866 302 R HN 0.393 nan 8.270 nan 0.000 0.446 303 E N 0.339 120.518 120.200 -0.035 0.000 2.489 303 E HA 0.088 4.441 4.350 0.003 0.000 0.193 303 E C 0.426 177.010 176.600 -0.027 0.000 1.057 303 E CA 0.266 56.649 56.400 -0.028 0.000 0.866 303 E CB 0.451 30.139 29.700 -0.020 0.000 0.916 303 E HN 0.649 nan 8.360 nan 0.000 0.500 304 G N 2.243 111.024 108.800 -0.033 0.000 2.273 304 G HA2 -0.344 3.619 3.960 0.003 0.000 0.280 304 G HA3 -0.344 3.619 3.960 0.003 0.000 0.280 304 G C 0.605 175.487 174.900 -0.031 0.000 1.047 304 G CA 0.273 45.355 45.100 -0.031 0.000 0.869 304 G HN 0.252 nan 8.290 nan 0.000 0.502 305 R N -1.082 119.391 120.500 -0.045 0.000 2.393 305 R HA 0.315 4.657 4.340 0.003 0.000 0.244 305 R C 0.549 176.799 176.300 -0.083 0.000 0.920 305 R CA -0.026 56.049 56.100 -0.040 0.000 1.076 305 R CB 0.336 30.620 30.300 -0.027 0.000 1.119 305 R HN 0.412 nan 8.270 nan 0.000 0.524 306 L N 2.332 123.476 121.223 -0.130 0.000 2.305 306 L HA 0.256 4.598 4.340 0.003 0.000 0.284 306 L C 0.263 177.111 176.870 -0.035 0.000 1.013 306 L CA -0.840 53.862 54.840 -0.230 0.000 0.819 306 L CB 1.744 43.587 42.059 -0.359 0.000 1.227 306 L HN 0.176 nan 8.230 nan 0.000 0.417 307 E N 3.860 124.128 120.200 0.114 0.000 2.392 307 E HA 0.225 4.577 4.350 0.003 0.000 0.264 307 E C -2.486 174.128 176.600 0.023 0.000 1.024 307 E CA -1.678 54.764 56.400 0.071 0.000 0.903 307 E CB 0.270 30.016 29.700 0.076 0.000 0.963 307 E HN 0.240 nan 8.360 nan 0.000 0.432 308 P HA -0.091 nan 4.420 nan 0.000 0.269 308 P C -0.551 176.730 177.300 -0.031 0.000 1.217 308 P CA 0.243 63.335 63.100 -0.014 0.000 0.783 308 P CB 0.359 32.053 31.700 -0.010 0.000 0.898 309 E N -2.057 118.132 120.200 -0.019 0.000 3.170 309 E HA -0.174 4.178 4.350 0.003 0.000 0.284 309 E C 0.085 176.652 176.600 -0.054 0.000 0.967 309 E CA 1.152 57.543 56.400 -0.016 0.000 0.919 309 E CB -2.283 27.409 29.700 -0.014 0.000 1.469 309 E HN 0.637 nan 8.360 nan 0.000 0.444 310 S N -1.046 114.611 115.700 -0.072 0.000 2.693 310 S HA 0.637 5.110 4.470 0.003 0.000 0.276 310 S C 0.320 175.033 174.600 0.189 0.000 1.192 310 S CA -0.470 57.636 58.200 -0.156 0.000 0.994 310 S CB 2.329 65.492 63.200 -0.061 0.000 1.012 310 S HN 0.006 nan 8.310 nan 0.000 0.550 311 T N 1.226 116.077 114.554 0.495 0.000 2.797 311 T HA 0.595 4.947 4.350 0.003 0.000 0.279 311 T C -0.990 173.945 174.700 0.392 0.000 0.991 311 T CA -0.507 61.847 62.100 0.424 0.000 0.979 311 T CB 1.145 70.230 68.868 0.360 0.000 0.943 311 T HN 0.541 nan 8.240 nan 0.000 0.444 312 V N 4.160 124.262 119.914 0.314 0.000 2.487 312 V HA 0.514 4.636 4.120 0.003 0.000 0.298 312 V C -0.251 175.948 176.094 0.175 0.000 1.028 312 V CA -0.749 61.697 62.300 0.242 0.000 0.860 312 V CB 1.894 33.795 31.823 0.130 0.000 0.991 312 V HN 0.673 nan 8.190 nan 0.000 0.427 313 V N 6.247 126.184 119.914 0.039 0.000 2.547 313 V HA 0.580 4.702 4.120 0.003 0.000 0.299 313 V C -0.560 175.404 176.094 -0.216 0.000 1.040 313 V CA -0.583 61.648 62.300 -0.114 0.000 0.913 313 V CB 1.804 33.420 31.823 -0.345 0.000 0.992 313 V HN 0.638 nan 8.190 nan 0.000 0.449 314 L N 3.193 124.374 121.223 -0.071 0.000 2.362 314 L HA 0.559 4.901 4.340 0.003 0.000 0.275 314 L C 0.239 177.181 176.870 0.120 0.000 0.998 314 L CA -0.081 54.780 54.840 0.035 0.000 0.820 314 L CB 2.054 44.133 42.059 0.035 0.000 1.270 314 L HN 0.533 nan 8.230 nan 0.000 0.415 315 T N 4.245 118.946 114.554 0.243 0.000 2.738 315 T HA 0.498 4.850 4.350 0.003 0.000 0.298 315 T C 0.012 174.802 174.700 0.150 0.000 0.962 315 T CA -0.257 62.002 62.100 0.263 0.000 0.972 315 T CB 0.060 69.138 68.868 0.350 0.000 0.928 315 T HN 0.276 nan 8.240 nan 0.000 0.474 316 L N 4.451 125.771 121.223 0.162 0.000 2.270 316 L HA 0.240 4.582 4.340 0.003 0.000 0.286 316 L C 2.050 179.040 176.870 0.201 0.000 1.059 316 L CA -0.606 54.328 54.840 0.157 0.000 0.839 316 L CB 0.641 42.789 42.059 0.149 0.000 1.221 316 L HN 0.780 nan 8.230 nan 0.000 0.431 317 T N -1.009 113.639 114.554 0.156 0.000 2.915 317 T HA 0.030 4.382 4.350 0.003 0.000 0.269 317 T C 0.845 175.743 174.700 0.329 0.000 1.071 317 T CA 0.672 62.917 62.100 0.241 0.000 1.132 317 T CB 0.091 69.063 68.868 0.174 0.000 0.878 317 T HN 0.622 nan 8.240 nan 0.000 0.479 318 G N -0.569 108.366 108.800 0.225 0.000 2.690 318 G HA2 0.485 4.447 3.960 0.003 0.000 0.293 318 G HA3 0.485 4.447 3.960 0.003 0.000 0.293 318 G C -1.658 173.316 174.900 0.123 0.000 1.399 318 G CA -0.769 44.437 45.100 0.176 0.000 0.890 318 G HN 0.301 nan 8.290 nan 0.000 0.485 319 H N 0.220 119.293 119.070 0.005 0.000 2.629 319 H HA 0.236 4.794 4.556 0.004 0.000 0.357 319 H C 1.718 176.902 175.328 -0.240 0.000 1.121 319 H CA 0.859 56.865 56.048 -0.071 0.000 1.406 319 H CB 1.657 31.358 29.762 -0.102 0.000 1.456 319 H HN 0.574 nan 8.280 nan 0.000 0.579 320 G N 4.028 112.317 108.800 -0.852 0.000 2.450 320 G HA2 -0.194 3.769 3.960 0.003 0.000 0.220 320 G HA3 -0.194 3.769 3.960 0.003 0.000 0.220 320 G C 1.719 176.191 174.900 -0.713 0.000 1.130 320 G CA 0.284 44.481 45.100 -1.506 0.000 0.760 320 G HN 0.638 nan 8.290 nan 0.000 0.557 321 L N -0.114 121.100 121.223 -0.016 0.000 2.549 321 L HA 0.030 4.372 4.340 0.003 0.000 0.229 321 L C 2.576 179.507 176.870 0.101 0.000 1.158 321 L CA 0.375 55.338 54.840 0.206 0.000 0.842 321 L CB -0.113 42.077 42.059 0.219 0.000 0.952 321 L HN 0.075 nan 8.230 nan 0.000 0.452 322 K N -0.281 120.149 120.400 0.050 0.000 2.228 322 K HA -0.059 4.263 4.320 0.003 0.000 0.202 322 K C 0.353 176.979 176.600 0.044 0.000 1.051 322 K CA 0.751 57.065 56.287 0.046 0.000 0.960 322 K CB 0.014 32.540 32.500 0.044 0.000 0.743 322 K HN 0.120 nan 8.250 nan 0.000 0.458 323 D N 0.350 120.777 120.400 0.045 0.000 2.613 323 D HA 0.116 4.758 4.640 0.003 0.000 0.312 323 D C -1.802 174.576 176.300 0.129 0.000 1.202 323 D CA -1.975 52.062 54.000 0.061 0.000 0.825 323 D CB 0.969 41.786 40.800 0.028 0.000 1.113 323 D HN -0.105 nan 8.370 nan 0.000 0.502 324 P HA -0.130 nan 4.420 nan 0.000 0.218 324 P C 1.346 178.735 177.300 0.148 0.000 1.149 324 P CA 0.674 63.890 63.100 0.192 0.000 0.817 324 P CB 0.354 32.142 31.700 0.147 0.000 0.785 325 A N 0.538 123.413 122.820 0.093 0.000 1.884 325 A HA -0.208 4.114 4.320 0.003 0.000 0.219 325 A C 2.388 180.014 177.584 0.070 0.000 1.197 325 A CA 2.817 54.891 52.037 0.063 0.000 0.637 325 A CB -2.041 16.977 19.000 0.031 0.000 0.827 325 A HN 0.224 nan 8.150 nan 0.000 0.450 326 T N -0.151 114.444 114.554 0.069 0.000 2.881 326 T HA 0.065 4.417 4.350 0.003 0.000 0.270 326 T C 1.814 176.607 174.700 0.156 0.000 1.068 326 T CA 1.370 63.497 62.100 0.045 0.000 1.131 326 T CB -0.251 68.565 68.868 -0.087 0.000 0.871 326 T HN 0.609 nan 8.240 nan 0.000 0.479 327 A N 0.668 123.640 122.820 0.252 0.000 2.275 327 A HA 0.212 4.534 4.320 0.003 0.000 0.212 327 A C 1.422 179.089 177.584 0.138 0.000 1.201 327 A CA 0.162 52.362 52.037 0.272 0.000 0.843 327 A CB 0.037 19.255 19.000 0.364 0.000 0.873 327 A HN 0.424 nan 8.150 nan 0.000 0.492 328 E N 0.228 120.494 120.200 0.109 0.000 2.511 328 E HA 0.114 4.466 4.350 0.003 0.000 0.214 328 E C 0.275 176.904 176.600 0.048 0.000 1.062 328 E CA -0.382 56.058 56.400 0.067 0.000 1.213 328 E CB 0.111 29.849 29.700 0.062 0.000 1.214 328 E HN 0.452 nan 8.360 nan 0.000 0.441 329 R N 1.034 121.564 120.500 0.050 0.000 2.590 329 R HA 0.080 4.422 4.340 0.003 0.000 0.274 329 R C 0.097 176.412 176.300 0.025 0.000 1.061 329 R CA -0.202 55.919 56.100 0.035 0.000 1.081 329 R CB 0.815 31.139 30.300 0.040 0.000 0.984 329 R HN 0.044 nan 8.270 nan 0.000 0.448 330 V N 5.457 125.382 119.914 0.018 0.000 2.555 330 V HA -0.104 4.018 4.120 0.003 0.000 0.299 330 V C 1.223 177.324 176.094 0.010 0.000 1.012 330 V CA 1.145 63.453 62.300 0.012 0.000 1.180 330 V CB 0.128 31.956 31.823 0.009 0.000 0.887 330 V HN 1.010 nan 8.190 nan 0.000 0.476 331 A N 4.866 127.690 122.820 0.007 0.000 1.969 331 A HA -0.020 4.302 4.320 0.003 0.000 0.218 331 A C 1.040 178.624 177.584 -0.000 0.000 1.169 331 A CA 1.093 53.131 52.037 0.002 0.000 0.635 331 A CB -0.443 18.555 19.000 -0.003 0.000 0.810 331 A HN 1.206 nan 8.150 nan 0.000 0.445 332 E N -1.018 119.182 120.200 0.000 0.000 2.246 332 E HA -0.160 4.192 4.350 0.003 0.000 0.211 332 E C -0.929 175.669 176.600 -0.004 0.000 1.278 332 E CA 0.179 56.578 56.400 -0.001 0.000 0.694 332 E CB -1.817 27.884 29.700 0.000 0.000 1.166 332 E HN 0.640 nan 8.360 nan 0.000 0.370 333 L N 0.671 121.891 121.223 -0.005 0.000 2.417 333 L HA 0.356 4.698 4.340 0.003 0.000 0.268 333 L C -1.281 175.585 176.870 -0.007 0.000 1.158 333 L CA -1.877 52.959 54.840 -0.008 0.000 0.819 333 L CB -0.196 41.858 42.059 -0.009 0.000 1.112 333 L HN -0.001 nan 8.230 nan 0.000 0.458 334 P HA 0.138 nan 4.420 nan 0.000 0.268 334 P C -2.389 174.908 177.300 -0.006 0.000 1.208 334 P CA -0.667 62.429 63.100 -0.007 0.000 0.777 334 P CB -0.233 31.462 31.700 -0.008 0.000 0.875 335 P HA 0.138 nan 4.420 nan 0.000 0.270 335 P C -2.115 175.182 177.300 -0.005 0.000 1.223 335 P CA -0.837 62.260 63.100 -0.005 0.000 0.785 335 P CB -0.810 30.888 31.700 -0.004 0.000 0.923 336 P HA 0.068 nan 4.420 nan 0.000 0.271 336 P C -0.793 176.504 177.300 -0.005 0.000 1.233 336 P CA -0.027 63.070 63.100 -0.005 0.000 0.789 336 P CB 0.428 32.126 31.700 -0.005 0.000 0.951 337 V N -2.562 117.349 119.914 -0.005 0.000 3.046 337 V HA 0.642 4.764 4.120 0.003 0.000 0.316 337 V C -2.569 173.523 176.094 -0.004 0.000 1.104 337 V CA -2.554 59.743 62.300 -0.005 0.000 1.006 337 V CB 0.090 31.910 31.823 -0.005 0.000 1.058 337 V HN 0.351 nan 8.190 nan 0.000 0.440 338 P HA 0.318 nan 4.420 nan 0.000 0.267 338 P C 0.011 177.309 177.300 -0.004 0.000 1.200 338 P CA 0.140 63.237 63.100 -0.004 0.000 0.772 338 P CB 0.474 32.172 31.700 -0.003 0.000 0.855 339 A N 2.845 125.662 122.820 -0.004 0.000 3.004 339 A HA 0.069 4.391 4.320 0.003 0.000 0.252 339 A C 0.524 178.106 177.584 -0.004 0.000 1.802 339 A CA 0.270 52.305 52.037 -0.004 0.000 1.424 339 A CB -1.104 17.893 19.000 -0.004 0.000 1.005 339 A HN 0.290 nan 8.150 nan 0.000 0.631 340 R N 0.660 121.158 120.500 -0.004 0.000 2.670 340 R HA 0.368 4.710 4.340 0.003 0.000 0.289 340 R C 0.685 176.983 176.300 -0.004 0.000 0.965 340 R CA -0.887 55.211 56.100 -0.004 0.000 0.899 340 R CB 1.179 31.477 30.300 -0.004 0.000 1.173 340 R HN 0.346 nan 8.270 nan 0.000 0.456 341 L N 3.460 124.681 121.223 -0.004 0.000 1.990 341 L HA -0.159 4.183 4.340 0.003 0.000 0.213 341 L C 1.997 178.864 176.870 -0.005 0.000 1.072 341 L CA 2.340 57.177 54.840 -0.005 0.000 0.755 341 L CB -0.551 41.506 42.059 -0.004 0.000 0.889 341 L HN 0.853 nan 8.230 nan 0.000 0.432 342 E N -0.988 119.209 120.200 -0.004 0.000 2.118 342 E HA -0.252 4.100 4.350 0.003 0.000 0.195 342 E C 2.027 178.624 176.600 -0.005 0.000 0.992 342 E CA 1.130 57.527 56.400 -0.005 0.000 0.804 342 E CB -0.155 29.542 29.700 -0.004 0.000 0.741 342 E HN 0.638 nan 8.360 nan 0.000 0.458 343 A N 0.290 123.107 122.820 -0.005 0.000 1.898 343 A HA -0.119 4.203 4.320 0.003 0.000 0.216 343 A C 2.373 179.954 177.584 -0.006 0.000 1.181 343 A CA 1.335 53.369 52.037 -0.005 0.000 0.620 343 A CB -0.536 18.461 19.000 -0.005 0.000 0.819 343 A HN 0.217 nan 8.150 nan 0.000 0.442 344 V N -0.142 119.768 119.914 -0.006 0.000 2.307 344 V HA -0.224 3.898 4.120 0.003 0.000 0.245 344 V C 3.062 179.151 176.094 -0.008 0.000 1.045 344 V CA 1.911 64.207 62.300 -0.007 0.000 1.024 344 V CB -1.226 30.592 31.823 -0.007 0.000 0.651 344 V HN 0.603 nan 8.190 nan 0.000 0.449 345 A N -0.033 122.783 122.820 -0.007 0.000 1.902 345 A HA -0.116 4.207 4.320 0.003 0.000 0.217 345 A C 2.420 180.000 177.584 -0.008 0.000 1.181 345 A CA 2.116 54.148 52.037 -0.008 0.000 0.623 345 A CB -0.768 18.228 19.000 -0.007 0.000 0.818 345 A HN 0.564 nan 8.150 nan 0.000 0.443 346 A N -0.062 122.754 122.820 -0.007 0.000 1.858 346 A HA 0.145 4.467 4.320 0.003 0.000 0.216 346 A C 2.532 180.112 177.584 -0.008 0.000 1.190 346 A CA 2.206 54.239 52.037 -0.007 0.000 0.617 346 A CB -1.121 17.875 19.000 -0.006 0.000 0.827 346 A HN 1.102 nan 8.150 nan 0.000 0.443 347 A N -0.299 122.516 122.820 -0.008 0.000 1.933 347 A HA 0.180 4.502 4.320 0.003 0.000 0.218 347 A C 2.378 179.955 177.584 -0.011 0.000 1.175 347 A CA 1.946 53.977 52.037 -0.009 0.000 0.628 347 A CB -0.871 18.124 19.000 -0.009 0.000 0.814 347 A HN 1.126 nan 8.150 nan 0.000 0.444 348 A N -1.717 121.096 122.820 -0.011 0.000 2.168 348 A HA 0.364 4.686 4.320 0.003 0.000 0.215 348 A C 1.854 179.430 177.584 -0.014 0.000 1.152 348 A CA 1.349 53.378 52.037 -0.013 0.000 0.716 348 A CB -0.994 17.998 19.000 -0.013 0.000 0.794 348 A HN 1.956 nan 8.150 nan 0.000 0.465 349 G N -1.373 107.419 108.800 -0.012 0.000 2.149 349 G HA2 -0.225 3.737 3.960 0.003 0.000 0.235 349 G HA3 -0.225 3.737 3.960 0.003 0.000 0.235 349 G C 0.535 175.428 174.900 -0.011 0.000 1.018 349 G CA 0.404 45.497 45.100 -0.011 0.000 0.728 349 G HN 0.471 nan 8.290 nan 0.000 0.508 350 L N -0.887 120.330 121.223 -0.010 0.000 2.567 350 L HA 0.385 4.727 4.340 0.003 0.000 0.225 350 L C 1.603 178.468 176.870 -0.008 0.000 1.119 350 L CA 0.274 55.108 54.840 -0.009 0.000 0.871 350 L CB -0.106 41.948 42.059 -0.009 0.000 1.036 350 L HN 0.279 nan 8.230 nan 0.000 0.459 351 L N 0.000 121.219 121.223 -0.007 0.000 2.949 351 L HA 0.000 4.342 4.340 0.003 0.000 0.249 351 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 351 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502