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 2wss_1_K DATA FIRST_RESID 23 DATA SEQUENCE VDLEETGRVL SIGDGIARVH GLRNVQAEEM VEFSSGLKGM SLNLEPDNVG DATA SEQUENCE VVVFGNDKLI KEGDIVKRTG AIVDVPVGEE LLGRVVDALG NAIDGKGPIG DATA SEQUENCE SKARRRVGLK APGIIPRISV REPMQTGIKA VDSLVPIGRG QRELIIGDRQ DATA SEQUENCE TGKTSIAIDT IINQKRFNDG TDEKKKLYCI YVAIGQKRST VAQLVKRLTD DATA SEQUENCE ADAMKYTIVV SATASDAAPL QYLAPYSGCS MGEYFRDNGK HALIIYDDLS DATA SEQUENCE KQAVAYRQMS LLLRRPPGRE AYPGDVFYLH SRLLERAAKM NDAFGGGSLT DATA SEQUENCE ALPVIETQAG DVSAYIPTNV ISITDGQIFL ETELFYKGIR PAINVGLSVS DATA SEQUENCE RVGSAAQTRA MKQVAGTMKL ELAQYREVAX XXXXXXXLDA ATQQLLSRGV DATA SEQUENCE RLTELLKQGQ YSPMAIEEQV AVIYAGVRGY LDKLEPSKIT KFENAFLSHV DATA SEQUENCE ISQHQALLGK IRTDGKISEE SDAKLKEIVT NFLAGFEA 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.090 176.094 -0.007 0.000 1.182 23 V CA 0.000 62.300 62.300 0.001 0.000 1.235 23 V CB 0.000 31.825 31.823 0.003 0.000 1.184 24 D N 1.525 121.917 120.400 -0.014 0.000 2.177 24 D HA 0.627 5.267 4.640 0.000 0.000 0.247 24 D C 0.009 176.285 176.300 -0.041 0.000 1.063 24 D CA -0.275 53.711 54.000 -0.024 0.000 0.867 24 D CB 1.970 42.756 40.800 -0.023 0.000 1.168 24 D HN 0.382 nan 8.370 nan 0.000 0.445 25 L N 3.347 124.538 121.223 -0.054 0.000 3.083 25 L HA 0.314 4.654 4.340 0.000 0.000 0.286 25 L C 0.303 177.116 176.870 -0.095 0.000 1.307 25 L CA -0.051 54.732 54.840 -0.095 0.000 0.897 25 L CB 0.325 42.311 42.059 -0.121 0.000 1.306 25 L HN 0.428 nan 8.230 nan 0.000 0.569 26 E N -1.090 119.067 120.200 -0.070 0.000 2.626 26 E HA 0.084 4.434 4.350 0.000 0.000 0.198 26 E C 0.309 176.878 176.600 -0.050 0.000 0.943 26 E CA -0.063 56.302 56.400 -0.058 0.000 1.515 26 E CB 0.843 30.518 29.700 -0.041 0.000 1.677 26 E HN 0.121 nan 8.360 nan 0.000 0.897 27 E N 0.683 120.853 120.200 -0.049 0.000 2.810 27 E HA 0.283 4.633 4.350 0.000 0.000 0.214 27 E C -0.474 176.096 176.600 -0.050 0.000 0.980 27 E CA 0.169 56.544 56.400 -0.043 0.000 1.159 27 E CB 1.799 31.480 29.700 -0.031 0.000 1.047 27 E HN -0.031 nan 8.360 nan 0.000 0.484 28 T N -0.702 113.815 114.554 -0.062 0.000 2.775 28 T HA 0.649 4.999 4.350 0.000 0.000 0.320 28 T C -0.831 173.823 174.700 -0.078 0.000 1.597 28 T CA -0.433 61.629 62.100 -0.064 0.000 1.022 28 T CB 2.159 71.000 68.868 -0.045 0.000 1.485 28 T HN 0.166 nan 8.240 nan 0.000 0.494 29 G N 0.783 109.541 108.800 -0.069 0.000 2.601 29 G HA2 0.692 4.653 3.960 0.000 0.000 0.291 29 G HA3 0.692 4.653 3.960 0.000 0.000 0.291 29 G C -1.934 172.958 174.900 -0.012 0.000 1.456 29 G CA -0.998 44.067 45.100 -0.058 0.000 0.804 29 G HN 0.810 nan 8.290 nan 0.000 0.499 30 R N -0.648 119.873 120.500 0.035 0.000 2.803 30 R HA 0.766 5.106 4.340 0.000 0.000 0.276 30 R C -0.790 175.569 176.300 0.098 0.000 0.978 30 R CA -0.910 55.230 56.100 0.067 0.000 0.939 30 R CB 2.014 32.354 30.300 0.067 0.000 1.179 30 R HN 0.289 nan 8.270 nan 0.000 0.472 31 V N 3.817 123.799 119.914 0.112 0.000 2.572 31 V HA -0.005 4.115 4.120 0.000 0.000 0.291 31 V C 1.527 177.674 176.094 0.088 0.000 1.039 31 V CA -0.021 62.353 62.300 0.123 0.000 1.055 31 V CB 0.576 32.490 31.823 0.151 0.000 0.969 31 V HN 0.706 nan 8.190 nan 0.000 0.482 32 L N 3.381 124.651 121.223 0.079 0.000 2.022 32 L HA 0.100 4.440 4.340 0.000 0.000 0.204 32 L C 1.034 177.922 176.870 0.029 0.000 1.076 32 L CA 1.216 56.082 54.840 0.044 0.000 0.749 32 L CB -0.144 41.933 42.059 0.030 0.000 0.903 32 L HN 0.832 nan 8.230 nan 0.000 0.439 33 S N -0.837 114.881 115.700 0.030 0.000 2.541 33 S HA 0.557 5.027 4.470 0.000 0.000 0.280 33 S C -0.909 173.700 174.600 0.015 0.000 1.112 33 S CA -0.670 57.539 58.200 0.015 0.000 0.925 33 S CB 2.655 65.857 63.200 0.004 0.000 1.067 33 S HN 0.105 nan 8.310 nan 0.000 0.479 34 I N 2.855 123.425 120.570 -0.000 0.000 2.495 34 I HA 0.745 4.915 4.170 0.000 0.000 0.277 34 I C 0.276 176.375 176.117 -0.029 0.000 1.045 34 I CA -0.016 61.273 61.300 -0.018 0.000 1.135 34 I CB 0.723 38.702 38.000 -0.035 0.000 1.241 34 I HN 0.942 nan 8.210 nan 0.000 0.469 35 G N 4.406 113.188 108.800 -0.030 0.000 2.667 35 G HA2 0.115 4.075 3.960 0.000 0.000 0.209 35 G HA3 0.115 4.075 3.960 0.000 0.000 0.209 35 G C -0.172 174.705 174.900 -0.039 0.000 1.963 35 G CA -0.216 44.865 45.100 -0.031 0.000 0.728 35 G HN 0.398 nan 8.290 nan 0.000 0.807 36 D N 1.564 121.941 120.400 -0.039 0.000 2.948 36 D HA 0.301 4.941 4.640 0.000 0.000 0.241 36 D C 1.566 177.832 176.300 -0.056 0.000 1.198 36 D CA 0.985 54.958 54.000 -0.046 0.000 0.926 36 D CB -0.430 40.342 40.800 -0.046 0.000 1.151 36 D HN 0.715 nan 8.370 nan 0.000 0.441 37 G N 0.599 109.364 108.800 -0.059 0.000 2.168 37 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 37 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 37 G C 0.235 175.090 174.900 -0.076 0.000 0.977 37 G CA 0.128 45.185 45.100 -0.072 0.000 0.659 37 G HN 0.410 nan 8.290 nan 0.000 0.533 38 I N 0.281 120.816 120.570 -0.057 0.000 2.362 38 I HA 0.747 4.917 4.170 0.000 0.000 0.289 38 I C 0.472 176.580 176.117 -0.014 0.000 0.994 38 I CA -1.052 60.224 61.300 -0.039 0.000 1.158 38 I CB 1.798 39.777 38.000 -0.035 0.000 1.315 38 I HN 0.318 nan 8.210 nan 0.000 0.451 39 A N 6.548 129.379 122.820 0.019 0.000 2.309 39 A HA 0.618 4.938 4.320 0.000 0.000 0.290 39 A C 0.149 177.779 177.584 0.077 0.000 1.206 39 A CA -0.691 51.384 52.037 0.064 0.000 0.850 39 A CB 0.246 19.336 19.000 0.149 0.000 1.118 39 A HN 0.630 nan 8.150 nan 0.000 0.523 40 R N 2.106 122.640 120.500 0.058 0.000 2.234 40 R HA 0.384 4.724 4.340 0.000 0.000 0.324 40 R C -0.397 175.952 176.300 0.082 0.000 1.054 40 R CA -0.227 55.907 56.100 0.056 0.000 0.912 40 R CB 0.865 31.186 30.300 0.036 0.000 1.030 40 R HN 0.563 nan 8.270 nan 0.000 0.455 41 V N 0.405 120.369 119.914 0.084 0.000 2.713 41 V HA 0.350 4.470 4.120 0.000 0.000 0.307 41 V C -0.173 175.993 176.094 0.120 0.000 1.052 41 V CA -1.068 61.286 62.300 0.091 0.000 0.967 41 V CB 1.639 33.487 31.823 0.041 0.000 1.019 41 V HN 0.688 nan 8.190 nan 0.000 0.459 42 H N 1.040 120.117 119.070 0.011 0.000 2.466 42 H HA 0.774 5.330 4.556 0.000 0.000 0.338 42 H C 0.259 175.586 175.328 -0.003 0.000 1.091 42 H CA 0.920 56.971 56.048 0.004 0.000 1.207 42 H CB 1.171 30.937 29.762 0.007 0.000 1.466 42 H HN 1.343 nan 8.280 nan 0.000 0.493 43 G N 2.834 111.354 108.800 -0.467 0.000 2.358 43 G HA2 -0.122 3.838 3.960 0.000 0.000 0.198 43 G HA3 -0.122 3.838 3.960 0.000 0.000 0.198 43 G C -0.764 174.031 174.900 -0.174 0.000 1.220 43 G CA -0.539 44.364 45.100 -0.329 0.000 1.187 43 G HN 1.014 nan 8.290 nan 0.000 0.544 44 L N 0.250 121.402 121.223 -0.120 0.000 3.943 44 L HA -0.214 4.126 4.340 0.000 0.000 0.529 44 L C 2.120 178.948 176.870 -0.070 0.000 1.173 44 L CA 0.559 55.349 54.840 -0.083 0.000 0.737 44 L CB -0.716 41.299 42.059 -0.073 0.000 1.321 44 L HN 0.631 nan 8.230 nan 0.000 0.794 45 R N 0.748 121.206 120.500 -0.070 0.000 2.062 45 R HA -0.006 4.334 4.340 0.000 0.000 0.226 45 R C 1.620 177.900 176.300 -0.033 0.000 1.125 45 R CA 1.408 57.476 56.100 -0.052 0.000 0.966 45 R CB -0.245 30.023 30.300 -0.052 0.000 0.861 45 R HN 0.592 nan 8.270 nan 0.000 0.433 46 N N 0.651 119.332 118.700 -0.032 0.000 2.409 46 N HA -0.062 4.678 4.740 0.000 0.000 0.179 46 N C 0.675 176.174 175.510 -0.018 0.000 1.032 46 N CA 0.126 53.163 53.050 -0.022 0.000 0.898 46 N CB -0.135 38.339 38.487 -0.020 0.000 0.971 46 N HN -0.069 nan 8.380 nan 0.000 0.441 47 V N 2.515 122.414 119.914 -0.024 0.000 2.720 47 V HA -0.128 3.992 4.120 0.000 0.000 0.307 47 V C 0.289 176.378 176.094 -0.009 0.000 1.071 47 V CA 0.268 62.556 62.300 -0.019 0.000 1.199 47 V CB 0.371 32.176 31.823 -0.029 0.000 0.900 47 V HN 0.354 nan 8.190 nan 0.000 0.494 48 Q N 5.298 125.097 119.800 -0.001 0.000 2.204 48 Q HA 0.756 5.096 4.340 0.000 0.000 0.254 48 Q C -0.064 175.945 176.000 0.014 0.000 0.981 48 Q CA -0.621 55.186 55.803 0.006 0.000 0.897 48 Q CB 1.171 29.914 28.738 0.008 0.000 1.273 48 Q HN 0.892 nan 8.270 nan 0.000 0.464 49 A N 1.846 124.677 122.820 0.017 0.000 2.553 49 A HA -0.012 4.308 4.320 0.000 0.000 0.258 49 A C 0.039 177.644 177.584 0.035 0.000 1.069 49 A CA 0.546 52.598 52.037 0.026 0.000 0.767 49 A CB -0.823 18.192 19.000 0.025 0.000 0.997 49 A HN 0.890 nan 8.150 nan 0.000 0.512 50 E N 0.017 120.245 120.200 0.047 0.000 3.169 50 E HA -0.161 4.189 4.350 0.000 0.000 0.305 50 E C -0.075 176.566 176.600 0.068 0.000 0.912 50 E CA 0.929 57.370 56.400 0.068 0.000 1.029 50 E CB -1.632 28.104 29.700 0.059 0.000 1.514 50 E HN 0.939 nan 8.360 nan 0.000 0.412 51 E N 1.082 121.315 120.200 0.055 0.000 2.174 51 E HA 0.362 4.712 4.350 0.000 0.000 0.282 51 E C -0.176 176.462 176.600 0.063 0.000 0.992 51 E CA -0.606 55.821 56.400 0.045 0.000 0.803 51 E CB 0.850 30.562 29.700 0.021 0.000 1.090 51 E HN 0.132 nan 8.360 nan 0.000 0.396 52 M N 6.263 125.907 119.600 0.073 0.000 2.364 52 M HA 0.040 4.520 4.480 0.000 0.000 0.342 52 M C -0.469 175.857 176.300 0.044 0.000 1.601 52 M CA -0.226 55.133 55.300 0.099 0.000 1.156 52 M CB 0.266 32.920 32.600 0.090 0.000 1.912 52 M HN 0.404 nan 8.290 nan 0.000 0.460 53 V N 2.261 122.185 119.914 0.017 0.000 3.556 53 V HA 0.659 4.779 4.120 0.000 0.000 0.292 53 V C -0.445 175.590 176.094 -0.098 0.000 1.030 53 V CA -0.575 61.673 62.300 -0.087 0.000 1.009 53 V CB 1.573 33.276 31.823 -0.200 0.000 1.242 53 V HN 0.908 nan 8.190 nan 0.000 0.431 54 E N -0.774 119.301 120.200 -0.209 0.000 2.356 54 E HA 0.567 4.917 4.350 0.000 0.000 0.275 54 E C -1.924 174.523 176.600 -0.256 0.000 0.904 54 E CA -0.756 55.570 56.400 -0.123 0.000 0.757 54 E CB 2.158 31.848 29.700 -0.017 0.000 1.232 54 E HN 0.603 nan 8.360 nan 0.000 0.442 55 F N 1.019 120.993 119.950 0.041 0.000 2.509 55 F HA 0.294 4.821 4.527 0.000 0.000 0.334 55 F C 1.632 177.449 175.800 0.028 0.000 1.060 55 F CA -0.415 57.604 58.000 0.032 0.000 0.997 55 F CB 1.806 40.826 39.000 0.033 0.000 1.271 55 F HN 0.527 nan 8.300 nan 0.000 0.488 56 S N 0.066 115.911 115.700 0.242 0.000 2.369 56 S HA -0.243 4.227 4.470 0.000 0.000 0.225 56 S C 2.102 176.776 174.600 0.122 0.000 1.043 56 S CA 1.972 60.255 58.200 0.137 0.000 1.074 56 S CB -0.599 62.672 63.200 0.118 0.000 0.962 56 S HN 0.671 nan 8.310 nan 0.000 0.433 57 S N 0.447 116.227 115.700 0.133 0.000 2.400 57 S HA -0.062 4.408 4.470 0.000 0.000 0.234 57 S C 1.891 176.543 174.600 0.088 0.000 1.049 57 S CA 1.473 59.726 58.200 0.087 0.000 1.039 57 S CB -0.734 62.498 63.200 0.054 0.000 0.856 57 S HN 0.936 nan 8.310 nan 0.000 0.465 58 G N -0.353 108.521 108.800 0.123 0.000 2.255 58 G HA2 -0.165 3.795 3.960 0.000 0.000 0.196 58 G HA3 -0.165 3.795 3.960 0.000 0.000 0.196 58 G C 0.051 175.034 174.900 0.139 0.000 0.998 58 G CA -0.193 44.971 45.100 0.107 0.000 0.656 58 G HN 0.399 nan 8.290 nan 0.000 0.490 59 L N 1.555 122.880 121.223 0.171 0.000 2.514 59 L HA 0.261 4.601 4.340 0.000 0.000 0.280 59 L C 0.715 177.794 176.870 0.347 0.000 1.223 59 L CA 0.570 55.533 54.840 0.204 0.000 0.864 59 L CB 0.481 42.603 42.059 0.104 0.000 1.118 59 L HN 0.159 nan 8.230 nan 0.000 0.494 60 K N 2.249 122.846 120.400 0.328 0.000 2.185 60 K HA 0.741 5.061 4.320 0.000 0.000 0.240 60 K C -0.072 176.834 176.600 0.510 0.000 0.983 60 K CA -0.636 55.872 56.287 0.369 0.000 0.873 60 K CB 2.029 34.684 32.500 0.259 0.000 1.118 60 K HN 0.724 nan 8.250 nan 0.000 0.441 61 G N 0.187 109.264 108.800 0.462 0.000 2.827 61 G HA2 0.626 4.586 3.960 0.000 0.000 0.296 61 G HA3 0.626 4.586 3.960 0.000 0.000 0.296 61 G C -1.738 173.344 174.900 0.304 0.000 1.362 61 G CA -0.638 44.691 45.100 0.383 0.000 0.809 61 G HN 0.439 nan 8.290 nan 0.000 0.522 62 M N 1.337 121.017 119.600 0.132 0.000 2.206 62 M HA 0.381 4.861 4.480 0.000 0.000 0.272 62 M C -0.672 175.669 176.300 0.067 0.000 1.012 62 M CA -0.494 54.899 55.300 0.155 0.000 0.986 62 M CB 1.787 34.528 32.600 0.235 0.000 1.740 62 M HN 0.466 nan 8.290 nan 0.000 0.472 63 S N 4.253 119.988 115.700 0.058 0.000 2.544 63 S HA 0.113 4.583 4.470 0.000 0.000 0.290 63 S C 0.300 174.924 174.600 0.040 0.000 1.276 63 S CA -0.227 57.993 58.200 0.032 0.000 1.075 63 S CB 0.948 64.161 63.200 0.022 0.000 0.849 63 S HN 0.709 nan 8.310 nan 0.000 0.494 64 L N 3.601 124.840 121.223 0.026 0.000 2.746 64 L HA 0.438 4.778 4.340 0.000 0.000 0.230 64 L C 0.064 176.946 176.870 0.019 0.000 1.034 64 L CA 0.684 55.540 54.840 0.026 0.000 0.922 64 L CB 0.063 42.128 42.059 0.010 0.000 1.496 64 L HN 0.583 nan 8.230 nan 0.000 0.498 65 N N 0.648 119.355 118.700 0.012 0.000 2.457 65 N HA 0.444 5.184 4.740 0.000 0.000 0.250 65 N C -1.294 174.223 175.510 0.013 0.000 0.982 65 N CA -0.298 52.758 53.050 0.011 0.000 0.941 65 N CB 0.648 39.138 38.487 0.006 0.000 1.120 65 N HN 0.145 nan 8.380 nan 0.000 0.505 66 L N 3.106 124.337 121.223 0.013 0.000 2.321 66 L HA 0.359 4.699 4.340 0.000 0.000 0.272 66 L C -0.116 176.761 176.870 0.012 0.000 1.050 66 L CA -0.231 54.615 54.840 0.011 0.000 0.893 66 L CB 0.585 42.650 42.059 0.010 0.000 1.272 66 L HN 0.494 nan 8.230 nan 0.000 0.435 67 E N 2.880 123.089 120.200 0.015 0.000 2.222 67 E HA 0.314 4.664 4.350 0.000 0.000 0.267 67 E C -1.632 174.981 176.600 0.020 0.000 0.963 67 E CA -1.800 54.609 56.400 0.016 0.000 0.837 67 E CB 1.693 31.403 29.700 0.016 0.000 1.183 67 E HN 0.210 nan 8.360 nan 0.000 0.403 68 P HA -0.282 nan 4.420 nan 0.000 0.210 68 P C 0.788 178.112 177.300 0.040 0.000 1.151 68 P CA 1.741 64.855 63.100 0.024 0.000 0.949 68 P CB 0.099 31.810 31.700 0.019 0.000 0.786 69 D N -1.374 119.055 120.400 0.049 0.000 2.183 69 D HA -0.050 4.590 4.640 0.000 0.000 0.205 69 D C 0.703 177.082 176.300 0.132 0.000 0.962 69 D CA 0.747 54.800 54.000 0.088 0.000 0.849 69 D CB -0.963 39.870 40.800 0.055 0.000 0.978 69 D HN 0.397 nan 8.370 nan 0.000 0.488 70 N N -0.594 118.156 118.700 0.083 0.000 2.457 70 N HA 0.422 5.162 4.740 0.000 0.000 0.290 70 N C -1.520 174.019 175.510 0.048 0.000 1.232 70 N CA -0.992 52.108 53.050 0.084 0.000 0.852 70 N CB 2.367 40.892 38.487 0.064 0.000 1.313 70 N HN -0.179 nan 8.380 nan 0.000 0.522 71 V N 0.035 119.975 119.914 0.042 0.000 2.444 71 V HA 0.632 4.752 4.120 0.000 0.000 0.294 71 V C 0.488 176.599 176.094 0.027 0.000 1.022 71 V CA -0.923 61.391 62.300 0.024 0.000 0.850 71 V CB 1.251 33.078 31.823 0.008 0.000 0.992 71 V HN 0.915 nan 8.190 nan 0.000 0.426 72 G N 3.960 112.772 108.800 0.020 0.000 2.396 72 G HA2 0.446 4.406 3.960 0.000 0.000 0.292 72 G HA3 0.446 4.406 3.960 0.000 0.000 0.292 72 G C -0.500 174.411 174.900 0.019 0.000 1.106 72 G CA -0.078 45.032 45.100 0.017 0.000 1.055 72 G HN 0.527 nan 8.290 nan 0.000 0.424 73 V N 4.227 124.165 119.914 0.040 0.000 2.370 73 V HA 0.146 4.266 4.120 0.000 0.000 0.283 73 V C 0.455 176.558 176.094 0.016 0.000 1.023 73 V CA -0.699 61.634 62.300 0.055 0.000 0.857 73 V CB 1.606 33.508 31.823 0.133 0.000 0.985 73 V HN 0.492 nan 8.190 nan 0.000 0.443 74 V N 6.554 126.426 119.914 -0.070 0.000 2.521 74 V HA 0.131 4.251 4.120 0.000 0.000 0.286 74 V C 0.265 176.194 176.094 -0.276 0.000 1.034 74 V CA -0.025 62.152 62.300 -0.204 0.000 1.045 74 V CB 1.407 33.036 31.823 -0.323 0.000 0.974 74 V HN 0.622 nan 8.190 nan 0.000 0.480 75 V N 6.179 125.952 119.914 -0.234 0.000 2.465 75 V HA 0.332 4.452 4.120 0.000 0.000 0.279 75 V C 0.022 175.964 176.094 -0.253 0.000 1.045 75 V CA -0.313 61.880 62.300 -0.180 0.000 0.938 75 V CB 1.113 32.837 31.823 -0.167 0.000 0.986 75 V HN 0.714 nan 8.190 nan 0.000 0.467 76 F N 3.969 123.982 119.950 0.105 0.000 2.640 76 F HA 0.638 5.165 4.527 0.000 0.000 0.331 76 F C 1.083 176.922 175.800 0.065 0.000 1.200 76 F CA 0.326 58.385 58.000 0.098 0.000 1.278 76 F CB 0.467 39.537 39.000 0.116 0.000 1.571 76 F HN 0.772 nan 8.300 nan 0.000 0.576 77 G N 0.344 109.228 108.800 0.141 0.000 2.336 77 G HA2 -0.014 3.946 3.960 0.000 0.000 0.286 77 G HA3 -0.014 3.946 3.960 0.000 0.000 0.286 77 G C -1.756 173.151 174.900 0.013 0.000 1.269 77 G CA -1.094 44.056 45.100 0.084 0.000 0.873 77 G HN 0.017 nan 8.290 nan 0.000 0.494 78 N N 1.861 120.559 118.700 -0.004 0.000 2.402 78 N HA 0.189 4.929 4.740 0.000 0.000 0.252 78 N C 0.289 175.755 175.510 -0.073 0.000 1.118 78 N CA -0.120 52.914 53.050 -0.027 0.000 0.945 78 N CB 0.568 39.046 38.487 -0.014 0.000 1.147 78 N HN 0.472 nan 8.380 nan 0.000 0.495 79 D N 2.712 123.057 120.400 -0.091 0.000 2.652 79 D HA -0.066 4.574 4.640 0.000 0.000 0.247 79 D C 0.920 177.158 176.300 -0.103 0.000 1.232 79 D CA 0.032 53.949 54.000 -0.137 0.000 0.863 79 D CB 0.093 40.806 40.800 -0.144 0.000 1.023 79 D HN 0.690 nan 8.370 nan 0.000 0.474 80 K N 0.445 120.798 120.400 -0.078 0.000 2.202 80 K HA -0.009 4.311 4.320 0.000 0.000 0.201 80 K C 1.857 178.418 176.600 -0.064 0.000 1.051 80 K CA -0.061 56.192 56.287 -0.058 0.000 0.977 80 K CB -0.226 32.252 32.500 -0.037 0.000 0.792 80 K HN 0.103 nan 8.250 nan 0.000 0.469 81 L N 1.522 122.700 121.223 -0.075 0.000 2.265 81 L HA 0.047 4.387 4.340 0.000 0.000 0.215 81 L C 1.130 177.942 176.870 -0.096 0.000 1.117 81 L CA 0.498 55.297 54.840 -0.069 0.000 0.782 81 L CB -0.503 41.517 42.059 -0.065 0.000 0.914 81 L HN 0.140 nan 8.230 nan 0.000 0.441 82 I N 1.362 121.837 120.570 -0.159 0.000 2.311 82 I HA 0.032 4.202 4.170 0.000 0.000 0.297 82 I C 0.637 176.706 176.117 -0.080 0.000 1.131 82 I CA 0.204 61.392 61.300 -0.186 0.000 1.289 82 I CB 0.166 37.948 38.000 -0.363 0.000 1.446 82 I HN 0.135 nan 8.210 nan 0.000 0.524 83 K N 5.112 125.494 120.400 -0.029 0.000 2.102 83 K HA 0.191 4.511 4.320 0.000 0.000 0.244 83 K C 0.299 176.910 176.600 0.018 0.000 1.021 83 K CA -0.575 55.710 56.287 -0.004 0.000 0.913 83 K CB 0.865 33.370 32.500 0.008 0.000 1.062 83 K HN 0.492 nan 8.250 nan 0.000 0.485 84 E N 0.233 120.444 120.200 0.018 0.000 2.360 84 E HA 0.083 4.433 4.350 0.000 0.000 0.269 84 E C -0.119 176.506 176.600 0.042 0.000 1.022 84 E CA 0.381 56.799 56.400 0.030 0.000 0.887 84 E CB 0.336 30.047 29.700 0.018 0.000 0.990 84 E HN 0.737 nan 8.360 nan 0.000 0.426 85 G N 3.960 112.794 108.800 0.058 0.000 2.298 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.287 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.287 85 G C -0.701 174.241 174.900 0.069 0.000 1.075 85 G CA 0.300 45.437 45.100 0.062 0.000 0.960 85 G HN 0.623 nan 8.290 nan 0.000 0.502 86 D N -0.288 120.171 120.400 0.098 0.000 2.229 86 D HA 0.532 5.172 4.640 0.000 0.000 0.249 86 D C 1.523 177.888 176.300 0.108 0.000 1.027 86 D CA -0.524 53.544 54.000 0.113 0.000 0.923 86 D CB 0.994 41.892 40.800 0.162 0.000 1.174 86 D HN 0.594 nan 8.370 nan 0.000 0.443 87 I N -1.367 119.252 120.570 0.081 0.000 2.648 87 I HA 0.263 4.433 4.170 0.000 0.000 0.284 87 I C -0.517 175.606 176.117 0.010 0.000 1.153 87 I CA -0.340 60.984 61.300 0.040 0.000 1.426 87 I CB 0.261 38.278 38.000 0.028 0.000 1.381 87 I HN -0.130 nan 8.210 nan 0.000 0.571 88 V N 5.254 125.129 119.914 -0.065 0.000 2.445 88 V HA 0.349 4.469 4.120 0.000 0.000 0.283 88 V C -0.095 175.904 176.094 -0.158 0.000 1.014 88 V CA -0.780 61.397 62.300 -0.205 0.000 0.852 88 V CB 0.921 32.560 31.823 -0.307 0.000 1.021 88 V HN 0.714 nan 8.190 nan 0.000 0.435 89 K N 3.365 123.684 120.400 -0.134 0.000 2.144 89 K HA 0.585 4.905 4.320 0.000 0.000 0.270 89 K C 0.449 176.991 176.600 -0.096 0.000 1.005 89 K CA -0.638 55.596 56.287 -0.089 0.000 0.932 89 K CB 1.506 33.974 32.500 -0.053 0.000 1.021 89 K HN 0.537 nan 8.250 nan 0.000 0.462 90 R N -0.049 120.410 120.500 -0.069 0.000 2.896 90 R HA 0.039 4.379 4.340 0.000 0.000 0.283 90 R C 0.913 177.192 176.300 -0.035 0.000 1.201 90 R CA 0.796 56.864 56.100 -0.053 0.000 1.178 90 R CB 0.264 30.541 30.300 -0.039 0.000 1.152 90 R HN 0.903 nan 8.270 nan 0.000 0.590 91 T N -4.748 109.793 114.554 -0.021 0.000 3.259 91 T HA 0.154 4.504 4.350 0.000 0.000 0.287 91 T C 1.172 175.871 174.700 -0.003 0.000 0.874 91 T CA 0.252 62.347 62.100 -0.009 0.000 0.878 91 T CB 0.627 69.495 68.868 -0.001 0.000 1.223 91 T HN 0.799 nan 8.240 nan 0.000 0.630 92 G N 1.947 110.745 108.800 -0.004 0.000 2.205 92 G HA2 -0.126 3.834 3.960 0.000 0.000 0.269 92 G HA3 -0.126 3.834 3.960 0.000 0.000 0.269 92 G C 0.410 175.313 174.900 0.006 0.000 0.977 92 G CA 0.145 45.245 45.100 -0.000 0.000 0.652 92 G HN 1.577 nan 8.290 nan 0.000 0.539 93 A N 1.175 124.000 122.820 0.009 0.000 2.302 93 A HA 0.651 4.971 4.320 0.000 0.000 0.295 93 A C 0.802 178.397 177.584 0.019 0.000 1.235 93 A CA -0.546 51.499 52.037 0.013 0.000 0.876 93 A CB 0.325 19.332 19.000 0.012 0.000 1.133 93 A HN 0.462 nan 8.150 nan 0.000 0.533 94 I N 2.526 123.108 120.570 0.020 0.000 2.872 94 I HA -0.063 4.107 4.170 0.000 0.000 0.291 94 I C 0.867 177.000 176.117 0.026 0.000 1.216 94 I CA 0.257 61.573 61.300 0.026 0.000 1.424 94 I CB 0.376 38.389 38.000 0.021 0.000 1.351 94 I HN 0.386 nan 8.210 nan 0.000 0.592 95 V N 6.595 126.533 119.914 0.041 0.000 2.584 95 V HA -0.004 4.116 4.120 0.000 0.000 0.303 95 V C 0.160 176.249 176.094 -0.008 0.000 1.035 95 V CA 0.326 62.641 62.300 0.025 0.000 1.172 95 V CB -0.050 31.808 31.823 0.059 0.000 0.896 95 V HN 0.911 nan 8.190 nan 0.000 0.486 96 D N 3.578 123.962 120.400 -0.026 0.000 2.609 96 D HA 0.578 5.218 4.640 0.000 0.000 0.239 96 D C -0.772 175.506 176.300 -0.037 0.000 1.229 96 D CA -0.535 53.451 54.000 -0.023 0.000 0.808 96 D CB 2.047 42.844 40.800 -0.003 0.000 1.448 96 D HN 0.459 nan 8.370 nan 0.000 0.433 97 V N -3.891 116.009 119.914 -0.024 0.000 2.960 97 V HA 0.765 4.885 4.120 0.000 0.000 0.315 97 V C -2.783 173.304 176.094 -0.012 0.000 1.087 97 V CA -2.422 59.861 62.300 -0.027 0.000 0.982 97 V CB 1.715 33.523 31.823 -0.026 0.000 1.039 97 V HN 0.473 nan 8.190 nan 0.000 0.437 98 P HA 0.300 nan 4.420 nan 0.000 0.271 98 P C -0.535 176.748 177.300 -0.027 0.000 1.220 98 P CA 0.192 63.280 63.100 -0.020 0.000 0.768 98 P CB 1.049 32.736 31.700 -0.023 0.000 0.848 99 V N 1.393 121.279 119.914 -0.046 0.000 3.158 99 V HA 0.980 5.100 4.120 0.000 0.000 0.315 99 V C 0.525 176.436 176.094 -0.306 0.000 1.148 99 V CA -0.351 61.886 62.300 -0.104 0.000 1.042 99 V CB 1.317 33.130 31.823 -0.018 0.000 1.101 99 V HN 0.969 nan 8.190 nan 0.000 0.448 100 G N 0.146 108.560 108.800 -0.644 0.000 2.392 100 G HA2 -0.005 3.955 3.960 0.000 0.000 0.677 100 G HA3 -0.005 3.955 3.960 0.000 0.000 0.677 100 G C -0.090 174.497 174.900 -0.521 0.000 1.334 100 G CA -0.111 44.347 45.100 -1.069 0.000 0.961 100 G HN 0.648 nan 8.290 nan 0.000 0.616 101 E N 0.046 119.975 120.200 -0.452 0.000 2.273 101 E HA -0.165 4.185 4.350 0.000 0.000 0.198 101 E C 1.993 178.610 176.600 0.029 0.000 1.002 101 E CA 1.740 58.092 56.400 -0.080 0.000 0.828 101 E CB 0.102 29.783 29.700 -0.032 0.000 0.747 101 E HN 0.648 nan 8.360 nan 0.000 0.491 102 E N 0.657 120.835 120.200 -0.037 0.000 2.268 102 E HA -0.114 4.237 4.350 0.000 0.000 0.195 102 E C 1.974 178.584 176.600 0.017 0.000 0.995 102 E CA 0.480 56.878 56.400 -0.003 0.000 0.836 102 E CB -0.159 29.526 29.700 -0.025 0.000 0.763 102 E HN 0.225 nan 8.360 nan 0.000 0.491 103 L N 0.126 121.360 121.223 0.019 0.000 2.156 103 L HA -0.026 4.314 4.340 0.000 0.000 0.208 103 L C 0.570 177.470 176.870 0.051 0.000 1.095 103 L CA 0.029 54.886 54.840 0.028 0.000 0.770 103 L CB -0.323 41.748 42.059 0.020 0.000 0.914 103 L HN 0.094 nan 8.230 nan 0.000 0.439 104 L N 0.129 121.416 121.223 0.106 0.000 2.581 104 L HA -0.100 4.241 4.340 0.000 0.000 0.299 104 L C 1.574 178.471 176.870 0.045 0.000 1.261 104 L CA 1.217 56.120 54.840 0.105 0.000 0.866 104 L CB -0.332 41.850 42.059 0.204 0.000 1.113 104 L HN 0.388 nan 8.230 nan 0.000 0.514 105 G N 0.675 109.475 108.800 0.001 0.000 2.257 105 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 105 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 105 G C 0.416 175.304 174.900 -0.020 0.000 0.984 105 G CA 0.021 45.107 45.100 -0.023 0.000 0.626 105 G HN 0.453 nan 8.290 nan 0.000 0.540 106 R N -0.229 120.267 120.500 -0.008 0.000 2.668 106 R HA 0.659 4.999 4.340 0.000 0.000 0.279 106 R C -0.165 176.131 176.300 -0.006 0.000 0.976 106 R CA -0.754 55.343 56.100 -0.006 0.000 0.978 106 R CB 1.668 31.969 30.300 0.002 0.000 1.133 106 R HN 0.149 nan 8.270 nan 0.000 0.484 107 V N 2.820 122.732 119.914 -0.003 0.000 2.394 107 V HA 0.418 4.538 4.120 0.000 0.000 0.282 107 V C 0.123 176.222 176.094 0.008 0.000 1.031 107 V CA -0.628 61.676 62.300 0.005 0.000 0.881 107 V CB 1.517 33.343 31.823 0.006 0.000 0.982 107 V HN 0.604 nan 8.190 nan 0.000 0.451 108 V N 1.720 121.641 119.914 0.011 0.000 3.007 108 V HA 0.767 4.887 4.120 0.000 0.000 0.311 108 V C -0.488 175.613 176.094 0.011 0.000 1.120 108 V CA -0.994 61.312 62.300 0.009 0.000 0.980 108 V CB 2.073 33.898 31.823 0.002 0.000 1.033 108 V HN 0.840 nan 8.190 nan 0.000 0.429 109 D N 3.297 123.705 120.400 0.012 0.000 2.372 109 D HA 0.431 5.071 4.640 0.000 0.000 0.243 109 D C 1.184 177.484 176.300 0.000 0.000 1.297 109 D CA 0.279 54.288 54.000 0.015 0.000 0.958 109 D CB 0.877 41.691 40.800 0.023 0.000 1.114 109 D HN 0.937 nan 8.370 nan 0.000 0.496 110 A N -0.597 122.222 122.820 -0.001 0.000 2.209 110 A HA 0.024 4.344 4.320 0.000 0.000 0.212 110 A C 1.968 179.505 177.584 -0.078 0.000 1.158 110 A CA 0.509 52.529 52.037 -0.028 0.000 0.742 110 A CB -0.715 18.279 19.000 -0.011 0.000 0.790 110 A HN 0.560 nan 8.150 nan 0.000 0.472 111 L N -2.200 118.980 121.223 -0.071 0.000 2.585 111 L HA 0.234 4.574 4.340 0.000 0.000 0.226 111 L C 1.765 178.603 176.870 -0.054 0.000 1.113 111 L CA 0.665 55.446 54.840 -0.099 0.000 0.876 111 L CB 0.157 42.167 42.059 -0.081 0.000 1.072 111 L HN 0.553 nan 8.230 nan 0.000 0.468 112 G N -0.276 108.505 108.800 -0.032 0.000 2.232 112 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 112 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 112 G C 0.288 175.183 174.900 -0.009 0.000 0.996 112 G CA -0.336 44.752 45.100 -0.019 0.000 0.626 112 G HN 0.388 nan 8.290 nan 0.000 0.509 113 N N 1.397 120.095 118.700 -0.004 0.000 2.345 113 N HA 0.363 5.103 4.740 0.000 0.000 0.243 113 N C 0.477 175.991 175.510 0.006 0.000 1.246 113 N CA 0.909 53.961 53.050 0.004 0.000 0.863 113 N CB 0.644 39.139 38.487 0.012 0.000 1.096 113 N HN 0.751 nan 8.380 nan 0.000 0.446 114 A N 1.829 124.654 122.820 0.007 0.000 2.301 114 A HA 0.349 4.670 4.320 0.000 0.000 0.298 114 A C 1.099 178.688 177.584 0.010 0.000 1.185 114 A CA -0.663 51.378 52.037 0.007 0.000 0.830 114 A CB 0.008 19.011 19.000 0.005 0.000 1.112 114 A HN 0.788 nan 8.150 nan 0.000 0.508 115 I N -0.203 120.373 120.570 0.010 0.000 4.081 115 I HA 0.237 4.407 4.170 0.000 0.000 0.333 115 I C 0.213 176.336 176.117 0.009 0.000 1.413 115 I CA 0.092 61.400 61.300 0.012 0.000 1.110 115 I CB 0.287 38.297 38.000 0.017 0.000 1.082 115 I HN 0.513 nan 8.210 nan 0.000 0.402 116 D N 1.131 121.535 120.400 0.006 0.000 2.340 116 D HA 0.142 4.782 4.640 0.000 0.000 0.217 116 D C 1.642 177.942 176.300 0.001 0.000 1.081 116 D CA 0.518 54.519 54.000 0.001 0.000 0.842 116 D CB 0.206 41.004 40.800 -0.003 0.000 0.934 116 D HN 0.454 nan 8.370 nan 0.000 0.511 117 G N 0.919 109.721 108.800 0.003 0.000 2.228 117 G HA2 -0.379 3.581 3.960 0.000 0.000 0.270 117 G HA3 -0.379 3.581 3.960 0.000 0.000 0.270 117 G C 0.310 175.210 174.900 0.002 0.000 0.976 117 G CA 0.467 45.569 45.100 0.003 0.000 0.636 117 G HN 0.470 nan 8.290 nan 0.000 0.542 118 K N 1.552 121.952 120.400 0.000 0.000 2.127 118 K HA 0.445 4.765 4.320 0.000 0.000 0.261 118 K C 1.443 178.044 176.600 0.002 0.000 1.129 118 K CA 0.234 56.520 56.287 -0.000 0.000 0.993 118 K CB 0.090 32.588 32.500 -0.003 0.000 1.410 118 K HN 1.042 nan 8.250 nan 0.000 0.380 119 G N 4.221 113.022 108.800 0.003 0.000 2.581 119 G HA2 -0.281 3.679 3.960 0.000 0.000 0.289 119 G HA3 -0.281 3.679 3.960 0.000 0.000 0.289 119 G C -2.477 172.426 174.900 0.004 0.000 1.303 119 G CA -0.683 44.419 45.100 0.004 0.000 0.931 119 G HN 0.468 nan 8.290 nan 0.000 0.555 120 P HA 0.717 nan 4.420 nan 0.000 0.291 120 P C -0.625 176.676 177.300 0.002 0.000 1.304 120 P CA -1.020 62.082 63.100 0.004 0.000 0.929 120 P CB 1.184 32.887 31.700 0.004 0.000 1.317 121 I N 0.024 120.594 120.570 0.001 0.000 2.339 121 I HA 0.404 4.574 4.170 0.000 0.000 0.290 121 I C 1.239 177.353 176.117 -0.004 0.000 0.994 121 I CA -0.568 60.731 61.300 -0.002 0.000 1.191 121 I CB 1.331 39.328 38.000 -0.005 0.000 1.343 121 I HN 0.408 nan 8.210 nan 0.000 0.458 122 G N 4.226 113.023 108.800 -0.004 0.000 3.455 122 G HA2 0.030 3.990 3.960 0.000 0.000 0.250 122 G HA3 0.030 3.990 3.960 0.000 0.000 0.250 122 G C 0.515 175.408 174.900 -0.013 0.000 1.071 122 G CA -0.177 44.920 45.100 -0.005 0.000 1.812 122 G HN 0.617 nan 8.290 nan 0.000 0.643 123 S N -0.227 115.462 115.700 -0.018 0.000 2.558 123 S HA 0.120 4.590 4.470 0.000 0.000 0.287 123 S C 1.383 175.970 174.600 -0.022 0.000 1.321 123 S CA 0.217 58.399 58.200 -0.031 0.000 1.048 123 S CB 0.781 63.962 63.200 -0.031 0.000 0.844 123 S HN 0.536 nan 8.310 nan 0.000 0.512 124 K N 2.087 122.471 120.400 -0.026 0.000 2.424 124 K HA 0.313 4.633 4.320 0.000 0.000 0.198 124 K C 0.591 177.193 176.600 0.003 0.000 1.190 124 K CA 0.212 56.494 56.287 -0.007 0.000 0.935 124 K CB 0.423 32.923 32.500 -0.001 0.000 1.087 124 K HN 0.603 nan 8.250 nan 0.000 0.524 125 A N 1.848 124.668 122.820 0.001 0.000 2.261 125 A HA 0.689 5.009 4.320 0.000 0.000 0.323 125 A C -0.558 177.035 177.584 0.016 0.000 1.107 125 A CA -0.623 51.430 52.037 0.028 0.000 0.883 125 A CB 0.873 19.923 19.000 0.083 0.000 1.251 125 A HN 0.035 nan 8.150 nan 0.000 0.502 126 R N 0.175 120.694 120.500 0.032 0.000 2.626 126 R HA 0.525 4.865 4.340 0.000 0.000 0.274 126 R C -1.310 175.014 176.300 0.040 0.000 1.031 126 R CA -0.604 55.511 56.100 0.025 0.000 0.898 126 R CB 2.200 32.508 30.300 0.014 0.000 1.222 126 R HN 0.831 nan 8.270 nan 0.000 0.455 127 R N 1.220 121.742 120.500 0.037 0.000 2.750 127 R HA 0.448 4.788 4.340 0.000 0.000 0.281 127 R C -0.354 175.961 176.300 0.025 0.000 0.972 127 R CA -1.117 55.009 56.100 0.043 0.000 0.912 127 R CB 2.521 32.861 30.300 0.067 0.000 1.187 127 R HN 0.344 nan 8.270 nan 0.000 0.464 128 R N 1.459 121.971 120.500 0.021 0.000 2.449 128 R HA 0.013 4.353 4.340 0.000 0.000 0.296 128 R C 1.432 177.734 176.300 0.003 0.000 1.047 128 R CA -0.043 56.062 56.100 0.008 0.000 1.018 128 R CB 0.544 30.849 30.300 0.008 0.000 0.962 128 R HN 0.515 nan 8.270 nan 0.000 0.428 129 V N 0.955 120.861 119.914 -0.012 0.000 2.867 129 V HA -0.022 4.098 4.120 0.000 0.000 0.260 129 V C 1.235 177.299 176.094 -0.050 0.000 1.099 129 V CA 1.727 64.019 62.300 -0.013 0.000 1.122 129 V CB -0.336 31.468 31.823 -0.033 0.000 0.708 129 V HN 0.838 nan 8.190 nan 0.000 0.490 130 G N 0.445 109.206 108.800 -0.064 0.000 4.125 130 G HA2 0.494 4.454 3.960 0.000 0.000 0.301 130 G HA3 0.494 4.454 3.960 0.000 0.000 0.301 130 G C -0.159 174.707 174.900 -0.056 0.000 1.273 130 G CA -0.366 44.671 45.100 -0.105 0.000 1.095 130 G HN 0.333 nan 8.290 nan 0.000 0.582 131 L N 0.171 121.378 121.223 -0.026 0.000 2.472 131 L HA 0.387 4.727 4.340 0.000 0.000 0.260 131 L C 0.802 177.665 176.870 -0.012 0.000 1.209 131 L CA 0.059 54.896 54.840 -0.005 0.000 0.817 131 L CB 0.908 42.975 42.059 0.014 0.000 1.106 131 L HN 0.089 nan 8.230 nan 0.000 0.479 132 K N 0.514 120.915 120.400 0.001 0.000 2.109 132 K HA 0.713 5.034 4.320 0.000 0.000 0.243 132 K C -0.818 175.781 176.600 -0.001 0.000 1.006 132 K CA -0.591 55.698 56.287 0.003 0.000 0.917 132 K CB 1.166 33.675 32.500 0.015 0.000 1.081 132 K HN 0.677 nan 8.250 nan 0.000 0.468 133 A N 2.656 125.473 122.820 -0.005 0.000 2.304 133 A HA 0.438 4.758 4.320 0.000 0.000 0.301 133 A C -2.310 175.257 177.584 -0.027 0.000 1.132 133 A CA -1.529 50.499 52.037 -0.014 0.000 0.819 133 A CB -0.074 18.916 19.000 -0.016 0.000 1.094 133 A HN 0.573 nan 8.150 nan 0.000 0.492 134 P HA 0.095 nan 4.420 nan 0.000 0.261 134 P C 0.720 177.969 177.300 -0.083 0.000 1.165 134 P CA 0.914 63.955 63.100 -0.099 0.000 0.759 134 P CB 0.359 31.976 31.700 -0.138 0.000 0.772 135 G N 1.999 110.747 108.800 -0.086 0.000 2.516 135 G HA2 0.094 4.054 3.960 0.000 0.000 0.276 135 G HA3 0.094 4.054 3.960 0.000 0.000 0.276 135 G C 1.172 176.034 174.900 -0.063 0.000 1.390 135 G CA -0.668 44.399 45.100 -0.054 0.000 1.050 135 G HN 0.464 nan 8.290 nan 0.000 0.519 136 I N -0.207 120.343 120.570 -0.034 0.000 2.361 136 I HA -0.143 4.027 4.170 0.000 0.000 0.251 136 I C 2.196 178.292 176.117 -0.036 0.000 1.133 136 I CA 0.595 61.879 61.300 -0.026 0.000 1.413 136 I CB -0.148 37.848 38.000 -0.006 0.000 1.073 136 I HN 0.265 nan 8.210 nan 0.000 0.424 137 I N 1.089 121.634 120.570 -0.042 0.000 2.296 137 I HA -0.038 4.132 4.170 0.000 0.000 0.242 137 I C -0.619 175.448 176.117 -0.083 0.000 1.087 137 I CA 0.980 62.266 61.300 -0.023 0.000 1.393 137 I CB -2.393 35.625 38.000 0.030 0.000 1.093 137 I HN 0.054 nan 8.210 nan 0.000 0.421 138 P HA -0.015 nan 4.420 nan 0.000 0.274 138 P C 0.079 177.121 177.300 -0.429 0.000 1.370 138 P CA 0.782 63.419 63.100 -0.771 0.000 0.760 138 P CB -0.178 30.757 31.700 -1.274 0.000 1.308 139 R N -0.317 120.078 120.500 -0.175 0.000 3.029 139 R HA 0.799 5.139 4.340 0.000 0.000 0.239 139 R C -0.613 175.671 176.300 -0.027 0.000 1.351 139 R CA -1.073 54.969 56.100 -0.097 0.000 1.052 139 R CB 1.974 32.227 30.300 -0.080 0.000 1.354 139 R HN -0.061 nan 8.270 nan 0.000 0.499 140 I N 0.081 120.643 120.570 -0.013 0.000 2.639 140 I HA 0.009 4.179 4.170 0.000 0.000 0.293 140 I C -1.079 175.040 176.117 0.005 0.000 1.762 140 I CA -0.363 60.941 61.300 0.006 0.000 0.993 140 I CB 2.280 40.295 38.000 0.024 0.000 1.518 140 I HN 0.703 nan 8.210 nan 0.000 0.517 141 S N 4.784 120.488 115.700 0.006 0.000 2.817 141 S HA 0.002 4.472 4.470 0.000 0.000 0.333 141 S C 0.157 174.758 174.600 0.003 0.000 1.227 141 S CA -0.093 58.110 58.200 0.004 0.000 1.027 141 S CB -0.236 62.969 63.200 0.008 0.000 0.732 141 S HN 0.627 nan 8.310 nan 0.000 0.499 142 V N 2.339 122.251 119.914 -0.004 0.000 2.485 142 V HA 0.267 4.388 4.120 0.000 0.000 0.287 142 V C 1.112 177.202 176.094 -0.007 0.000 1.022 142 V CA -0.143 62.150 62.300 -0.012 0.000 1.067 142 V CB 0.004 31.816 31.823 -0.019 0.000 0.967 142 V HN 1.022 nan 8.190 nan 0.000 0.479 143 R N 2.694 123.190 120.500 -0.007 0.000 2.383 143 R HA 0.326 4.666 4.340 0.000 0.000 0.205 143 R C 0.048 176.348 176.300 0.001 0.000 0.875 143 R CA -0.277 55.825 56.100 0.003 0.000 1.039 143 R CB 0.404 30.713 30.300 0.015 0.000 1.267 143 R HN 0.773 nan 8.270 nan 0.000 0.635 144 E N 3.392 123.583 120.200 -0.015 0.000 2.216 144 E HA 0.386 4.736 4.350 0.000 0.000 0.279 144 E C -2.602 173.977 176.600 -0.036 0.000 0.997 144 E CA -2.749 53.641 56.400 -0.017 0.000 0.817 144 E CB 1.301 30.983 29.700 -0.030 0.000 1.096 144 E HN -0.083 nan 8.360 nan 0.000 0.393 145 P HA 0.044 nan 4.420 nan 0.000 0.271 145 P C -0.599 176.672 177.300 -0.050 0.000 1.216 145 P CA -0.104 62.990 63.100 -0.010 0.000 0.776 145 P CB 0.451 32.172 31.700 0.034 0.000 0.881 146 M N 3.604 123.163 119.600 -0.068 0.000 2.047 146 M HA 0.164 4.644 4.480 0.000 0.000 0.342 146 M C -0.627 175.619 176.300 -0.090 0.000 1.058 146 M CA -0.184 55.052 55.300 -0.107 0.000 0.991 146 M CB 0.688 33.230 32.600 -0.096 0.000 1.474 146 M HN 0.347 nan 8.290 nan 0.000 0.419 147 Q N 2.940 122.659 119.800 -0.136 0.000 2.360 147 Q HA 0.213 4.553 4.340 0.000 0.000 0.254 147 Q C 1.198 177.151 176.000 -0.078 0.000 0.975 147 Q CA -0.156 55.604 55.803 -0.072 0.000 0.912 147 Q CB 0.966 29.702 28.738 -0.003 0.000 1.212 147 Q HN 0.786 nan 8.270 nan 0.000 0.452 148 T N -1.093 113.441 114.554 -0.035 0.000 2.915 148 T HA -0.032 4.318 4.350 0.000 0.000 0.269 148 T C 1.376 176.074 174.700 -0.003 0.000 1.071 148 T CA 0.905 62.991 62.100 -0.023 0.000 1.132 148 T CB -0.103 68.760 68.868 -0.008 0.000 0.878 148 T HN 0.914 nan 8.240 nan 0.000 0.479 149 G N 1.377 110.186 108.800 0.016 0.000 2.148 149 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 149 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 149 G C 0.026 174.942 174.900 0.026 0.000 0.981 149 G CA 0.222 45.344 45.100 0.036 0.000 0.670 149 G HN 0.699 nan 8.290 nan 0.000 0.528 150 I N 0.447 121.027 120.570 0.017 0.000 2.307 150 I HA 0.246 4.416 4.170 0.000 0.000 0.289 150 I C 1.619 177.744 176.117 0.014 0.000 1.021 150 I CA -0.803 60.504 61.300 0.011 0.000 1.224 150 I CB 1.277 39.280 38.000 0.005 0.000 1.376 150 I HN -0.011 nan 8.210 nan 0.000 0.470 151 K N 4.127 124.537 120.400 0.016 0.000 2.049 151 K HA -0.313 4.007 4.320 0.000 0.000 0.219 151 K C 2.074 178.684 176.600 0.016 0.000 1.056 151 K CA 2.416 58.715 56.287 0.019 0.000 0.946 151 K CB -0.173 32.338 32.500 0.019 0.000 0.723 151 K HN 0.822 nan 8.250 nan 0.000 0.453 152 A N 0.529 123.355 122.820 0.011 0.000 1.902 152 A HA -0.128 4.192 4.320 0.000 0.000 0.217 152 A C 2.367 179.961 177.584 0.016 0.000 1.181 152 A CA 1.687 53.731 52.037 0.012 0.000 0.623 152 A CB -0.583 18.421 19.000 0.007 0.000 0.818 152 A HN 0.121 nan 8.150 nan 0.000 0.443 153 V N 0.563 120.486 119.914 0.015 0.000 2.270 153 V HA -0.211 3.909 4.120 0.000 0.000 0.245 153 V C 2.082 178.186 176.094 0.016 0.000 1.043 153 V CA 2.243 64.553 62.300 0.016 0.000 1.014 153 V CB -0.826 31.005 31.823 0.013 0.000 0.645 153 V HN 0.470 nan 8.190 nan 0.000 0.447 154 D N 0.188 120.598 120.400 0.017 0.000 2.263 154 D HA -0.102 4.538 4.640 0.000 0.000 0.208 154 D C 2.366 178.680 176.300 0.023 0.000 0.971 154 D CA 1.622 55.633 54.000 0.020 0.000 0.867 154 D CB -0.035 40.780 40.800 0.026 0.000 0.929 154 D HN 0.623 nan 8.370 nan 0.000 0.492 155 S N -0.577 115.137 115.700 0.023 0.000 2.412 155 S HA 0.045 4.515 4.470 0.000 0.000 0.223 155 S C 1.855 176.467 174.600 0.021 0.000 1.048 155 S CA 0.119 58.333 58.200 0.023 0.000 0.954 155 S CB -0.232 62.982 63.200 0.023 0.000 0.840 155 S HN 0.168 nan 8.310 nan 0.000 0.503 156 L N 1.129 122.365 121.223 0.021 0.000 2.616 156 L HA 0.437 4.777 4.340 0.000 0.000 0.229 156 L C -0.269 176.615 176.870 0.024 0.000 1.110 156 L CA -0.047 54.806 54.840 0.023 0.000 0.884 156 L CB 1.047 43.121 42.059 0.024 0.000 1.115 156 L HN 0.198 nan 8.230 nan 0.000 0.481 157 V N -0.160 119.767 119.914 0.022 0.000 2.886 157 V HA 0.191 4.311 4.120 0.000 0.000 0.368 157 V C -2.468 173.636 176.094 0.015 0.000 1.313 157 V CA -1.056 61.257 62.300 0.022 0.000 1.491 157 V CB 0.276 32.116 31.823 0.028 0.000 1.345 157 V HN -0.018 nan 8.190 nan 0.000 0.646 158 P HA 0.099 nan 4.420 nan 0.000 0.260 158 P C -0.083 177.218 177.300 0.002 0.000 1.172 158 P CA 0.883 63.989 63.100 0.009 0.000 0.760 158 P CB 1.084 32.790 31.700 0.011 0.000 0.773 159 I N 1.940 122.506 120.570 -0.006 0.000 2.783 159 I HA 0.601 4.771 4.170 0.000 0.000 0.312 159 I C 1.153 177.255 176.117 -0.025 0.000 0.988 159 I CA -0.537 60.754 61.300 -0.016 0.000 1.182 159 I CB 1.631 39.617 38.000 -0.023 0.000 1.368 159 I HN 0.331 nan 8.210 nan 0.000 0.511 160 G N 2.266 111.046 108.800 -0.033 0.000 2.617 160 G HA2 0.474 4.434 3.960 0.000 0.000 0.306 160 G HA3 0.474 4.434 3.960 0.000 0.000 0.306 160 G C -0.874 173.984 174.900 -0.069 0.000 1.360 160 G CA -0.845 44.228 45.100 -0.045 0.000 0.983 160 G HN 0.518 nan 8.290 nan 0.000 0.496 161 R N 0.588 121.022 120.500 -0.110 0.000 2.566 161 R HA 0.291 4.631 4.340 0.000 0.000 0.273 161 R C 1.379 177.610 176.300 -0.115 0.000 0.981 161 R CA 1.258 57.263 56.100 -0.159 0.000 1.091 161 R CB 0.368 30.471 30.300 -0.329 0.000 0.924 161 R HN 1.443 nan 8.270 nan 0.000 0.411 162 G N 0.950 109.700 108.800 -0.082 0.000 2.213 162 G HA2 -0.313 3.648 3.960 0.000 0.000 0.236 162 G HA3 -0.313 3.648 3.960 0.000 0.000 0.236 162 G C 0.146 175.027 174.900 -0.032 0.000 0.991 162 G CA 0.331 45.405 45.100 -0.044 0.000 0.629 162 G HN 0.647 nan 8.290 nan 0.000 0.517 163 Q N 0.086 119.864 119.800 -0.036 0.000 2.212 163 Q HA 0.703 5.043 4.340 0.000 0.000 0.238 163 Q C -0.370 175.617 176.000 -0.022 0.000 0.955 163 Q CA -0.812 54.976 55.803 -0.025 0.000 0.906 163 Q CB 0.609 29.332 28.738 -0.025 0.000 1.215 163 Q HN 0.290 nan 8.270 nan 0.000 0.478 164 R N 2.012 122.504 120.500 -0.014 0.000 2.310 164 R HA 0.311 4.651 4.340 0.000 0.000 0.324 164 R C -1.372 174.922 176.300 -0.010 0.000 0.955 164 R CA -0.531 55.563 56.100 -0.010 0.000 0.830 164 R CB 1.481 31.778 30.300 -0.005 0.000 1.154 164 R HN 0.458 nan 8.270 nan 0.000 0.458 165 E N 2.526 122.720 120.200 -0.011 0.000 2.165 165 E HA 0.290 4.640 4.350 0.000 0.000 0.266 165 E C -1.417 175.181 176.600 -0.003 0.000 0.889 165 E CA -0.959 55.438 56.400 -0.005 0.000 0.756 165 E CB 1.019 30.716 29.700 -0.004 0.000 1.131 165 E HN 0.336 nan 8.360 nan 0.000 0.411 166 L N 6.014 127.237 121.223 -0.001 0.000 2.281 166 L HA 0.443 4.783 4.340 0.000 0.000 0.285 166 L C -0.885 175.997 176.870 0.020 0.000 1.074 166 L CA 0.056 54.894 54.840 -0.003 0.000 0.817 166 L CB 0.432 42.480 42.059 -0.017 0.000 1.168 166 L HN 0.658 nan 8.230 nan 0.000 0.434 167 I N 7.357 127.941 120.570 0.022 0.000 2.291 167 I HA 0.323 4.493 4.170 0.000 0.000 0.290 167 I C -0.270 175.882 176.117 0.058 0.000 1.050 167 I CA -0.064 61.264 61.300 0.046 0.000 1.245 167 I CB 0.701 38.725 38.000 0.039 0.000 1.405 167 I HN 0.570 nan 8.210 nan 0.000 0.478 168 I N 6.000 126.633 120.570 0.105 0.000 2.499 168 I HA 0.780 4.951 4.170 0.000 0.000 0.288 168 I C -0.468 175.804 176.117 0.259 0.000 1.048 168 I CA -0.015 61.362 61.300 0.128 0.000 1.062 168 I CB 1.713 39.759 38.000 0.076 0.000 1.238 168 I HN 0.641 nan 8.210 nan 0.000 0.426 169 G N 4.822 113.739 108.800 0.195 0.000 2.600 169 G HA2 0.308 4.268 3.960 0.000 0.000 0.293 169 G HA3 0.308 4.268 3.960 0.000 0.000 0.293 169 G C -1.814 173.160 174.900 0.124 0.000 1.408 169 G CA -0.611 44.612 45.100 0.206 0.000 0.782 169 G HN 0.499 nan 8.290 nan 0.000 0.482 170 D N -0.147 120.303 120.400 0.084 0.000 2.363 170 D HA 0.291 4.931 4.640 0.000 0.000 0.240 170 D C 1.073 177.368 176.300 -0.008 0.000 1.236 170 D CA -0.104 53.920 54.000 0.040 0.000 0.927 170 D CB 0.577 41.386 40.800 0.017 0.000 1.150 170 D HN 0.478 nan 8.370 nan 0.000 0.458 171 R N 1.008 121.499 120.500 -0.015 0.000 2.583 171 R HA -0.100 4.240 4.340 0.000 0.000 0.274 171 R C -0.265 175.970 176.300 -0.108 0.000 0.998 171 R CA 0.339 56.416 56.100 -0.038 0.000 1.081 171 R CB 0.014 30.302 30.300 -0.020 0.000 0.940 171 R HN 0.412 nan 8.270 nan 0.000 0.413 172 Q N 1.731 121.453 119.800 -0.130 0.000 2.459 172 Q HA -0.168 4.172 4.340 0.000 0.000 0.322 172 Q C -0.060 175.629 176.000 -0.519 0.000 1.427 172 Q CA 1.234 56.886 55.803 -0.252 0.000 0.861 172 Q CB -1.582 27.017 28.738 -0.232 0.000 1.137 172 Q HN 0.964 nan 8.270 nan 0.000 0.394 173 T N -5.103 109.243 114.554 -0.346 0.000 3.016 173 T HA 0.462 4.812 4.350 0.000 0.000 0.271 173 T C 1.086 175.805 174.700 0.031 0.000 0.968 173 T CA 0.594 62.502 62.100 -0.320 0.000 0.891 173 T CB 1.295 70.090 68.868 -0.122 0.000 1.149 173 T HN 0.924 nan 8.240 nan 0.000 0.524 174 G N 1.745 110.557 108.800 0.021 0.000 2.159 174 G HA2 -0.210 3.750 3.960 0.000 0.000 0.170 174 G HA3 -0.210 3.750 3.960 0.000 0.000 0.170 174 G C 0.745 175.682 174.900 0.062 0.000 1.007 174 G CA 0.167 45.335 45.100 0.113 0.000 0.672 174 G HN 0.450 nan 8.290 nan 0.000 0.507 175 K N -0.101 120.324 120.400 0.042 0.000 1.987 175 K HA -0.127 4.193 4.320 0.000 0.000 0.216 175 K C 2.583 179.218 176.600 0.058 0.000 1.051 175 K CA 2.195 58.511 56.287 0.048 0.000 0.942 175 K CB -0.423 32.104 32.500 0.044 0.000 0.722 175 K HN 0.319 nan 8.250 nan 0.000 0.444 176 T N 0.650 115.244 114.554 0.067 0.000 2.674 176 T HA -0.195 4.155 4.350 0.000 0.000 0.265 176 T C 2.040 176.778 174.700 0.064 0.000 1.039 176 T CA 1.678 63.837 62.100 0.097 0.000 1.150 176 T CB -0.456 68.482 68.868 0.118 0.000 0.864 176 T HN 0.382 nan 8.240 nan 0.000 0.427 177 S N 1.404 117.123 115.700 0.032 0.000 2.393 177 S HA -0.214 4.256 4.470 0.000 0.000 0.234 177 S C 2.056 176.651 174.600 -0.008 0.000 1.064 177 S CA 1.548 59.737 58.200 -0.018 0.000 1.088 177 S CB -0.764 62.402 63.200 -0.058 0.000 0.939 177 S HN 0.448 nan 8.310 nan 0.000 0.448 178 I N 2.129 122.707 120.570 0.014 0.000 2.118 178 I HA -0.231 3.939 4.170 0.000 0.000 0.241 178 I C 3.029 179.162 176.117 0.025 0.000 1.070 178 I CA 1.606 62.916 61.300 0.017 0.000 1.327 178 I CB -1.752 36.264 38.000 0.027 0.000 1.034 178 I HN 0.525 nan 8.210 nan 0.000 0.405 179 A N 1.430 124.280 122.820 0.049 0.000 1.865 179 A HA -0.200 4.120 4.320 0.000 0.000 0.217 179 A C 2.215 179.823 177.584 0.041 0.000 1.191 179 A CA 1.498 53.575 52.037 0.067 0.000 0.623 179 A CB -0.723 18.367 19.000 0.150 0.000 0.826 179 A HN 0.275 nan 8.150 nan 0.000 0.444 180 I N 0.709 121.291 120.570 0.020 0.000 2.194 180 I HA -0.255 3.915 4.170 0.000 0.000 0.246 180 I C 1.899 178.035 176.117 0.033 0.000 1.093 180 I CA 1.944 63.238 61.300 -0.010 0.000 1.355 180 I CB -1.624 36.390 38.000 0.022 0.000 1.046 180 I HN 0.318 nan 8.210 nan 0.000 0.413 181 D N 0.052 120.473 120.400 0.036 0.000 2.097 181 D HA -0.130 4.510 4.640 0.000 0.000 0.197 181 D C 2.218 178.539 176.300 0.034 0.000 0.984 181 D CA 1.656 55.683 54.000 0.044 0.000 0.826 181 D CB -0.268 40.540 40.800 0.013 0.000 0.973 181 D HN 0.231 nan 8.370 nan 0.000 0.460 182 T N 0.799 115.363 114.554 0.017 0.000 2.699 182 T HA -0.151 4.199 4.350 0.000 0.000 0.268 182 T C 2.088 176.794 174.700 0.010 0.000 1.036 182 T CA 0.782 62.882 62.100 0.000 0.000 1.147 182 T CB -0.286 68.576 68.868 -0.009 0.000 0.862 182 T HN 0.175 nan 8.240 nan 0.000 0.446 183 I N 0.296 120.883 120.570 0.029 0.000 2.179 183 I HA -0.138 4.032 4.170 0.000 0.000 0.242 183 I C 2.330 178.528 176.117 0.136 0.000 1.088 183 I CA 1.405 62.745 61.300 0.067 0.000 1.357 183 I CB -0.452 37.554 38.000 0.009 0.000 1.051 183 I HN 0.205 nan 8.210 nan 0.000 0.409 184 I N 1.028 121.651 120.570 0.088 0.000 2.335 184 I HA -0.339 3.831 4.170 0.000 0.000 0.251 184 I C 2.241 178.441 176.117 0.139 0.000 1.129 184 I CA 1.679 63.051 61.300 0.120 0.000 1.402 184 I CB -0.431 37.624 38.000 0.091 0.000 1.069 184 I HN 0.322 nan 8.210 nan 0.000 0.424 185 N N 0.223 118.971 118.700 0.081 0.000 2.223 185 N HA -0.216 4.524 4.740 0.000 0.000 0.185 185 N C 1.630 177.150 175.510 0.018 0.000 1.016 185 N CA 0.806 53.890 53.050 0.056 0.000 0.863 185 N CB 0.163 38.660 38.487 0.018 0.000 0.983 185 N HN 0.204 nan 8.380 nan 0.000 0.429 186 Q N 0.588 120.339 119.800 -0.082 0.000 2.541 186 Q HA -0.111 4.229 4.340 0.000 0.000 0.215 186 Q C 1.451 177.241 176.000 -0.349 0.000 0.977 186 Q CA 0.560 56.175 55.803 -0.312 0.000 0.934 186 Q CB -0.116 28.387 28.738 -0.391 0.000 0.988 186 Q HN 0.509 nan 8.270 nan 0.000 0.521 187 K N 1.760 122.077 120.400 -0.139 0.000 2.009 187 K HA -0.190 4.130 4.320 0.000 0.000 0.210 187 K C 1.876 178.476 176.600 -0.000 0.000 1.049 187 K CA 1.582 57.814 56.287 -0.092 0.000 0.929 187 K CB 0.009 32.580 32.500 0.118 0.000 0.714 187 K HN 0.235 nan 8.250 nan 0.000 0.440 188 R N -0.647 119.932 120.500 0.131 0.000 2.371 188 R HA -0.135 4.205 4.340 0.000 0.000 0.226 188 R C 1.137 177.487 176.300 0.083 0.000 1.132 188 R CA 1.384 57.548 56.100 0.106 0.000 1.027 188 R CB -0.336 30.013 30.300 0.082 0.000 0.848 188 R HN 0.196 nan 8.270 nan 0.000 0.479 189 F N 0.093 119.960 119.950 -0.139 0.000 2.653 189 F HA 0.261 4.788 4.527 0.000 0.000 0.288 189 F C 1.460 177.173 175.800 -0.145 0.000 1.121 189 F CA -0.328 57.602 58.000 -0.116 0.000 1.384 189 F CB -0.149 38.790 39.000 -0.102 0.000 1.115 189 F HN -0.077 nan 8.300 nan 0.000 0.599 190 N N 0.041 118.716 118.700 -0.042 0.000 2.376 190 N HA -0.069 4.671 4.740 0.000 0.000 0.177 190 N C 0.568 176.027 175.510 -0.084 0.000 1.024 190 N CA 0.880 53.833 53.050 -0.162 0.000 0.893 190 N CB -0.251 37.967 38.487 -0.448 0.000 0.980 190 N HN 0.138 nan 8.380 nan 0.000 0.439 191 D N 0.031 120.397 120.400 -0.056 0.000 2.319 191 D HA 0.133 4.773 4.640 0.000 0.000 0.230 191 D C 0.950 177.233 176.300 -0.027 0.000 1.094 191 D CA 0.126 54.110 54.000 -0.026 0.000 0.856 191 D CB -0.096 40.696 40.800 -0.013 0.000 0.915 191 D HN 0.128 nan 8.370 nan 0.000 0.517 192 G N -0.474 108.309 108.800 -0.029 0.000 2.511 192 G HA2 0.337 4.297 3.960 0.000 0.000 0.316 192 G HA3 0.337 4.297 3.960 0.000 0.000 0.316 192 G C 1.111 175.999 174.900 -0.019 0.000 1.210 192 G CA -0.156 44.920 45.100 -0.041 0.000 0.969 192 G HN 0.106 nan 8.290 nan 0.000 0.492 193 T N -2.778 111.761 114.554 -0.025 0.000 3.051 193 T HA 0.070 4.420 4.350 0.000 0.000 0.255 193 T C 0.522 175.222 174.700 -0.000 0.000 1.085 193 T CA 0.435 62.528 62.100 -0.011 0.000 1.109 193 T CB 0.177 69.034 68.868 -0.018 0.000 0.921 193 T HN 0.339 nan 8.240 nan 0.000 0.488 194 D N 1.534 121.933 120.400 -0.002 0.000 2.295 194 D HA 0.159 4.799 4.640 0.000 0.000 0.248 194 D C 0.809 177.139 176.300 0.049 0.000 1.154 194 D CA -0.228 53.782 54.000 0.017 0.000 0.857 194 D CB 1.210 42.014 40.800 0.008 0.000 1.117 194 D HN 0.090 nan 8.370 nan 0.000 0.468 195 E N 2.517 122.748 120.200 0.052 0.000 2.385 195 E HA -0.028 4.322 4.350 0.000 0.000 0.194 195 E C 0.877 177.525 176.600 0.079 0.000 1.013 195 E CA 0.450 56.891 56.400 0.067 0.000 0.866 195 E CB 0.337 30.064 29.700 0.045 0.000 0.832 195 E HN 0.508 nan 8.360 nan 0.000 0.500 196 K N 0.348 120.798 120.400 0.082 0.000 2.487 196 K HA 0.076 4.396 4.320 0.000 0.000 0.192 196 K C 1.617 178.354 176.600 0.229 0.000 1.027 196 K CA 0.367 56.722 56.287 0.113 0.000 1.054 196 K CB 0.373 32.936 32.500 0.104 0.000 0.824 196 K HN -0.142 nan 8.250 nan 0.000 0.510 197 K N 0.663 121.195 120.400 0.219 0.000 2.358 197 K HA 0.122 4.442 4.320 0.000 0.000 0.200 197 K C -0.222 176.564 176.600 0.311 0.000 1.030 197 K CA -0.012 56.465 56.287 0.316 0.000 1.097 197 K CB 0.601 33.303 32.500 0.336 0.000 0.862 197 K HN 0.011 nan 8.250 nan 0.000 0.534 198 K N 1.317 121.853 120.400 0.226 0.000 2.237 198 K HA 0.183 4.503 4.320 0.000 0.000 0.270 198 K C -0.779 175.930 176.600 0.182 0.000 1.015 198 K CA -0.307 56.067 56.287 0.145 0.000 0.949 198 K CB 0.795 33.373 32.500 0.129 0.000 0.976 198 K HN -0.159 nan 8.250 nan 0.000 0.472 199 L N 3.392 124.624 121.223 0.015 0.000 2.476 199 L HA 0.337 4.677 4.340 0.000 0.000 0.269 199 L C -1.789 175.090 176.870 0.016 0.000 0.965 199 L CA -0.537 54.350 54.840 0.078 0.000 0.845 199 L CB 1.024 43.023 42.059 -0.101 0.000 1.259 199 L HN 0.434 nan 8.230 nan 0.000 0.403 200 Y N 3.178 123.493 120.300 0.026 0.000 2.334 200 Y HA 0.584 5.134 4.550 0.000 0.000 0.328 200 Y C 0.291 176.136 175.900 -0.093 0.000 1.130 200 Y CA -0.355 57.738 58.100 -0.012 0.000 1.163 200 Y CB 1.568 39.941 38.460 -0.146 0.000 1.207 200 Y HN 0.549 nan 8.280 nan 0.000 0.471 201 C N 4.571 123.926 119.300 0.091 0.000 2.411 201 C HA 0.665 5.125 4.460 0.000 0.000 0.330 201 C C -0.227 174.731 174.990 -0.054 0.000 1.224 201 C CA -1.038 57.992 59.018 0.019 0.000 1.770 201 C CB 0.169 27.958 27.740 0.082 0.000 2.297 201 C HN 0.601 nan 8.230 nan 0.000 0.507 202 I N 3.037 123.564 120.570 -0.072 0.000 2.517 202 I HA 0.182 4.352 4.170 0.000 0.000 0.280 202 I C -1.279 174.808 176.117 -0.051 0.000 1.061 202 I CA -0.310 60.939 61.300 -0.085 0.000 1.091 202 I CB 0.923 38.831 38.000 -0.153 0.000 1.205 202 I HN 0.656 nan 8.210 nan 0.000 0.459 203 Y N 7.181 127.408 120.300 -0.122 0.000 2.353 203 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 203 Y C -0.487 175.364 175.900 -0.081 0.000 0.972 203 Y CA -0.553 57.483 58.100 -0.108 0.000 1.157 203 Y CB 1.209 39.622 38.460 -0.078 0.000 1.157 203 Y HN 0.243 nan 8.280 nan 0.000 0.495 204 V N 5.916 125.553 119.914 -0.461 0.000 2.350 204 V HA 0.618 4.738 4.120 0.000 0.000 0.276 204 V C 0.081 175.905 176.094 -0.450 0.000 1.028 204 V CA -0.863 61.254 62.300 -0.304 0.000 0.860 204 V CB 0.830 32.580 31.823 -0.121 0.000 0.990 204 V HN 0.931 nan 8.190 nan 0.000 0.453 205 A N 6.578 129.253 122.820 -0.242 0.000 2.316 205 A HA 0.759 5.079 4.320 0.000 0.000 0.311 205 A C -0.385 177.168 177.584 -0.053 0.000 1.339 205 A CA -0.232 51.725 52.037 -0.134 0.000 0.960 205 A CB -0.351 18.683 19.000 0.056 0.000 1.152 205 A HN 0.792 nan 8.150 nan 0.000 0.547 206 I N 2.510 123.047 120.570 -0.054 0.000 2.330 206 I HA 0.493 4.663 4.170 0.000 0.000 0.286 206 I C 1.246 177.376 176.117 0.022 0.000 1.025 206 I CA 0.647 61.943 61.300 -0.008 0.000 1.197 206 I CB 1.332 39.322 38.000 -0.016 0.000 1.358 206 I HN 0.909 nan 8.210 nan 0.000 0.467 207 G N 3.622 112.446 108.800 0.040 0.000 2.179 207 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 207 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 207 G C 0.353 175.282 174.900 0.047 0.000 0.977 207 G CA -0.327 44.803 45.100 0.050 0.000 0.641 207 G HN 0.551 nan 8.290 nan 0.000 0.533 208 Q N 0.209 120.037 119.800 0.048 0.000 2.443 208 Q HA 0.372 4.712 4.340 0.000 0.000 0.232 208 Q C 0.428 176.460 176.000 0.052 0.000 1.026 208 Q CA -0.116 55.720 55.803 0.055 0.000 0.924 208 Q CB 0.826 29.608 28.738 0.074 0.000 1.256 208 Q HN 0.365 nan 8.270 nan 0.000 0.519 209 K N 1.084 121.514 120.400 0.049 0.000 2.448 209 K HA -0.065 4.255 4.320 0.000 0.000 0.278 209 K C 1.179 177.806 176.600 0.045 0.000 1.009 209 K CA 0.172 56.484 56.287 0.042 0.000 0.995 209 K CB 0.523 33.045 32.500 0.037 0.000 0.917 209 K HN 0.502 nan 8.250 nan 0.000 0.481 210 R N 1.904 122.428 120.500 0.039 0.000 2.120 210 R HA -0.173 4.168 4.340 0.000 0.000 0.234 210 R C 2.134 178.453 176.300 0.032 0.000 1.123 210 R CA 2.006 58.128 56.100 0.038 0.000 0.975 210 R CB -0.164 30.155 30.300 0.032 0.000 0.866 210 R HN 0.750 nan 8.270 nan 0.000 0.446 211 S N -0.761 114.955 115.700 0.028 0.000 2.387 211 S HA -0.178 4.292 4.470 0.000 0.000 0.230 211 S C 1.742 176.357 174.600 0.024 0.000 1.035 211 S CA 2.021 60.234 58.200 0.023 0.000 1.014 211 S CB -0.439 62.774 63.200 0.022 0.000 0.836 211 S HN 0.466 nan 8.310 nan 0.000 0.466 212 T N 1.693 116.268 114.554 0.035 0.000 2.732 212 T HA 0.030 4.381 4.350 0.000 0.000 0.261 212 T C 1.913 176.637 174.700 0.039 0.000 1.040 212 T CA 1.338 63.462 62.100 0.040 0.000 1.145 212 T CB -0.598 68.303 68.868 0.055 0.000 0.866 212 T HN 0.297 nan 8.240 nan 0.000 0.427 213 V N 2.194 122.144 119.914 0.060 0.000 2.278 213 V HA -0.287 3.833 4.120 0.000 0.000 0.251 213 V C 2.895 178.999 176.094 0.016 0.000 1.062 213 V CA 2.028 64.367 62.300 0.065 0.000 1.038 213 V CB -1.332 30.541 31.823 0.084 0.000 0.646 213 V HN 0.553 nan 8.190 nan 0.000 0.447 214 A N -1.089 121.738 122.820 0.012 0.000 1.908 214 A HA -0.316 4.004 4.320 0.000 0.000 0.218 214 A C 2.178 179.748 177.584 -0.023 0.000 1.181 214 A CA 2.232 54.267 52.037 -0.005 0.000 0.627 214 A CB -0.486 18.514 19.000 0.001 0.000 0.818 214 A HN 0.641 nan 8.150 nan 0.000 0.445 215 Q N -0.836 118.952 119.800 -0.019 0.000 2.049 215 Q HA 0.004 4.344 4.340 0.000 0.000 0.198 215 Q C 2.129 178.093 176.000 -0.060 0.000 0.971 215 Q CA 0.996 56.779 55.803 -0.033 0.000 0.833 215 Q CB -0.252 28.479 28.738 -0.013 0.000 0.896 215 Q HN 0.589 nan 8.270 nan 0.000 0.434 216 L N 0.453 121.640 121.223 -0.059 0.000 2.051 216 L HA -0.240 4.100 4.340 0.000 0.000 0.214 216 L C 2.120 178.904 176.870 -0.144 0.000 1.076 216 L CA 1.595 56.365 54.840 -0.117 0.000 0.758 216 L CB -0.449 41.516 42.059 -0.157 0.000 0.890 216 L HN 0.199 nan 8.230 nan 0.000 0.433 217 V N 0.155 120.005 119.914 -0.106 0.000 2.270 217 V HA -0.299 3.821 4.120 0.000 0.000 0.245 217 V C 2.574 178.605 176.094 -0.105 0.000 1.043 217 V CA 2.111 64.349 62.300 -0.103 0.000 1.014 217 V CB -0.511 31.274 31.823 -0.063 0.000 0.645 217 V HN 0.480 nan 8.190 nan 0.000 0.447 218 K N 0.773 121.120 120.400 -0.088 0.000 2.032 218 K HA -0.276 4.044 4.320 0.000 0.000 0.209 218 K C 2.206 178.732 176.600 -0.122 0.000 1.048 218 K CA 2.162 58.395 56.287 -0.090 0.000 0.927 218 K CB -0.335 32.121 32.500 -0.073 0.000 0.712 218 K HN 0.269 nan 8.250 nan 0.000 0.441 219 R N 0.839 121.249 120.500 -0.150 0.000 2.083 219 R HA -0.069 4.271 4.340 0.000 0.000 0.237 219 R C 2.148 178.331 176.300 -0.196 0.000 1.137 219 R CA 1.850 57.819 56.100 -0.217 0.000 0.951 219 R CB -0.758 29.375 30.300 -0.278 0.000 0.851 219 R HN 0.373 nan 8.270 nan 0.000 0.434 220 L N -0.341 120.778 121.223 -0.173 0.000 2.079 220 L HA -0.197 4.143 4.340 0.000 0.000 0.210 220 L C 2.148 178.923 176.870 -0.158 0.000 1.081 220 L CA 1.947 56.683 54.840 -0.173 0.000 0.752 220 L CB -0.536 41.404 42.059 -0.199 0.000 0.896 220 L HN 0.363 nan 8.230 nan 0.000 0.433 221 T N -1.171 113.302 114.554 -0.136 0.000 2.904 221 T HA -0.129 4.221 4.350 0.000 0.000 0.267 221 T C 1.299 175.944 174.700 -0.092 0.000 1.059 221 T CA 1.088 63.123 62.100 -0.110 0.000 1.137 221 T CB -0.090 68.725 68.868 -0.089 0.000 0.879 221 T HN 0.311 nan 8.240 nan 0.000 0.467 222 D N 1.343 121.681 120.400 -0.103 0.000 2.224 222 D HA 0.094 4.734 4.640 0.000 0.000 0.205 222 D C 1.878 178.133 176.300 -0.075 0.000 0.965 222 D CA 0.573 54.520 54.000 -0.089 0.000 0.852 222 D CB -0.171 40.562 40.800 -0.112 0.000 0.947 222 D HN 0.395 nan 8.370 nan 0.000 0.494 223 A N 0.309 123.079 122.820 -0.083 0.000 2.251 223 A HA 0.007 4.327 4.320 0.000 0.000 0.209 223 A C 0.499 178.075 177.584 -0.014 0.000 1.187 223 A CA 0.248 52.259 52.037 -0.043 0.000 0.823 223 A CB 0.041 19.019 19.000 -0.038 0.000 0.846 223 A HN 0.014 nan 8.150 nan 0.000 0.486 224 D N -2.447 117.930 120.400 -0.039 0.000 2.723 224 D HA -0.208 4.432 4.640 0.000 0.000 0.236 224 D C 0.665 176.953 176.300 -0.020 0.000 1.138 224 D CA 0.959 54.948 54.000 -0.019 0.000 0.676 224 D CB -1.260 39.553 40.800 0.023 0.000 1.069 224 D HN 0.563 nan 8.370 nan 0.000 0.430 225 A N -0.604 122.112 122.820 -0.173 0.000 2.259 225 A HA 0.176 4.496 4.320 0.000 0.000 0.213 225 A C 1.894 178.979 177.584 -0.832 0.000 1.209 225 A CA 0.846 52.561 52.037 -0.536 0.000 0.910 225 A CB 0.016 18.834 19.000 -0.303 0.000 0.946 225 A HN 0.249 nan 8.150 nan 0.000 0.497 226 M N 1.635 120.992 119.600 -0.406 0.000 2.149 226 M HA -0.161 4.319 4.480 0.000 0.000 0.261 226 M C 2.070 178.194 176.300 -0.294 0.000 1.064 226 M CA 2.177 57.286 55.300 -0.318 0.000 1.102 226 M CB -0.552 31.941 32.600 -0.178 0.000 1.369 226 M HN 0.509 nan 8.290 nan 0.000 0.408 227 K N -0.162 120.106 120.400 -0.220 0.000 2.173 227 K HA -0.224 4.096 4.320 0.000 0.000 0.207 227 K C 0.739 177.330 176.600 -0.014 0.000 1.046 227 K CA 2.010 58.255 56.287 -0.070 0.000 0.929 227 K CB -1.071 31.444 32.500 0.024 0.000 0.720 227 K HN 0.636 nan 8.250 nan 0.000 0.453 228 Y N 0.229 120.498 120.300 -0.052 0.000 2.756 228 Y HA 0.485 5.035 4.550 0.000 0.000 0.300 228 Y C -0.646 175.222 175.900 -0.053 0.000 1.113 228 Y CA -0.995 57.050 58.100 -0.091 0.000 1.291 228 Y CB 0.151 38.470 38.460 -0.236 0.000 1.175 228 Y HN -0.198 nan 8.280 nan 0.000 0.534 229 T N 2.221 116.693 114.554 -0.136 0.000 2.912 229 T HA 0.563 4.913 4.350 0.000 0.000 0.299 229 T C -0.727 173.936 174.700 -0.062 0.000 1.052 229 T CA -0.539 61.485 62.100 -0.127 0.000 0.996 229 T CB 1.864 70.577 68.868 -0.259 0.000 1.070 229 T HN 0.196 nan 8.240 nan 0.000 0.465 230 I N 2.232 122.778 120.570 -0.041 0.000 2.378 230 I HA 0.509 4.679 4.170 0.000 0.000 0.291 230 I C -0.502 175.617 176.117 0.004 0.000 0.992 230 I CA -1.129 60.159 61.300 -0.020 0.000 1.154 230 I CB 1.738 39.723 38.000 -0.025 0.000 1.315 230 I HN 0.222 nan 8.210 nan 0.000 0.448 231 V N 7.303 127.228 119.914 0.018 0.000 2.370 231 V HA 0.314 4.434 4.120 0.000 0.000 0.283 231 V C -0.017 176.105 176.094 0.047 0.000 1.023 231 V CA -0.578 61.764 62.300 0.070 0.000 0.857 231 V CB 1.933 33.797 31.823 0.068 0.000 0.985 231 V HN 0.420 nan 8.190 nan 0.000 0.443 232 V N 4.838 124.776 119.914 0.040 0.000 2.334 232 V HA 0.467 4.588 4.120 0.000 0.000 0.281 232 V C 0.218 176.323 176.094 0.019 0.000 1.016 232 V CA -0.256 62.052 62.300 0.014 0.000 0.832 232 V CB 1.790 33.607 31.823 -0.011 0.000 0.999 232 V HN 0.896 nan 8.190 nan 0.000 0.439 233 S N 4.777 120.495 115.700 0.030 0.000 2.530 233 S HA 0.767 5.237 4.470 0.000 0.000 0.322 233 S C -0.201 174.420 174.600 0.035 0.000 1.085 233 S CA -0.185 58.037 58.200 0.037 0.000 1.096 233 S CB 1.385 64.618 63.200 0.055 0.000 0.988 233 S HN 1.070 nan 8.310 nan 0.000 0.466 234 A N 4.383 127.222 122.820 0.033 0.000 2.511 234 A HA 0.610 4.930 4.320 0.000 0.000 0.340 234 A C 0.634 178.247 177.584 0.049 0.000 1.396 234 A CA -0.496 51.570 52.037 0.049 0.000 0.887 234 A CB -0.155 18.880 19.000 0.058 0.000 1.145 234 A HN 1.056 nan 8.150 nan 0.000 0.497 235 T N -0.968 113.616 114.554 0.050 0.000 2.771 235 T HA 0.518 4.868 4.350 0.000 0.000 0.290 235 T C 1.565 176.295 174.700 0.050 0.000 1.005 235 T CA 0.252 62.382 62.100 0.049 0.000 0.944 235 T CB 0.821 69.717 68.868 0.047 0.000 1.147 235 T HN 1.049 nan 8.240 nan 0.000 0.534 236 A N 0.743 123.590 122.820 0.046 0.000 1.978 236 A HA -0.037 4.283 4.320 0.000 0.000 0.220 236 A C 2.502 180.110 177.584 0.041 0.000 1.170 236 A CA 2.241 54.304 52.037 0.044 0.000 0.636 236 A CB -1.418 17.605 19.000 0.039 0.000 0.810 236 A HN 1.172 nan 8.150 nan 0.000 0.448 237 S N -0.717 115.006 115.700 0.038 0.000 2.593 237 S HA 0.084 4.554 4.470 0.000 0.000 0.217 237 S C -0.031 174.592 174.600 0.039 0.000 0.966 237 S CA -0.159 58.061 58.200 0.034 0.000 0.914 237 S CB -0.186 63.032 63.200 0.029 0.000 0.776 237 S HN 0.409 nan 8.310 nan 0.000 0.523 238 D N 2.645 123.074 120.400 0.050 0.000 2.304 238 D HA 0.581 5.221 4.640 0.000 0.000 0.247 238 D C 0.341 176.682 176.300 0.068 0.000 1.089 238 D CA -0.021 54.015 54.000 0.061 0.000 0.910 238 D CB 1.328 42.171 40.800 0.072 0.000 1.199 238 D HN 0.379 nan 8.370 nan 0.000 0.426 239 A N 1.595 124.458 122.820 0.071 0.000 2.586 239 A HA 0.259 4.579 4.320 0.000 0.000 0.231 239 A C 1.458 179.100 177.584 0.097 0.000 1.055 239 A CA 0.592 52.669 52.037 0.067 0.000 0.756 239 A CB 0.099 19.134 19.000 0.059 0.000 0.988 239 A HN 0.651 nan 8.150 nan 0.000 0.509 240 A N 3.336 126.203 122.820 0.077 0.000 1.892 240 A HA -0.081 4.239 4.320 0.000 0.000 0.218 240 A C -0.060 177.642 177.584 0.196 0.000 1.188 240 A CA 2.142 54.245 52.037 0.111 0.000 0.631 240 A CB -1.759 17.281 19.000 0.067 0.000 0.822 240 A HN 0.652 nan 8.150 nan 0.000 0.447 241 P HA -0.141 nan 4.420 nan 0.000 0.218 241 P C 1.466 179.079 177.300 0.522 0.000 1.148 241 P CA 0.786 64.081 63.100 0.324 0.000 0.822 241 P CB -0.159 31.560 31.700 0.032 0.000 0.784 242 L N -0.881 120.573 121.223 0.385 0.000 2.012 242 L HA -0.242 4.098 4.340 0.000 0.000 0.210 242 L C 2.544 179.548 176.870 0.223 0.000 1.073 242 L CA 1.837 56.868 54.840 0.319 0.000 0.748 242 L CB -0.976 41.209 42.059 0.211 0.000 0.891 242 L HN 0.072 nan 8.230 nan 0.000 0.431 243 Q N -1.183 118.736 119.800 0.198 0.000 2.079 243 Q HA -0.251 4.089 4.340 0.000 0.000 0.200 243 Q C 2.082 178.180 176.000 0.165 0.000 0.974 243 Q CA 1.698 57.586 55.803 0.142 0.000 0.840 243 Q CB -0.364 28.453 28.738 0.132 0.000 0.898 243 Q HN 0.479 nan 8.270 nan 0.000 0.430 244 Y N 1.283 121.683 120.300 0.166 0.000 2.256 244 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 244 Y C 1.835 177.886 175.900 0.251 0.000 1.155 244 Y CA 1.178 59.403 58.100 0.208 0.000 1.203 244 Y CB -0.081 38.549 38.460 0.283 0.000 0.980 244 Y HN 0.146 nan 8.280 nan 0.000 0.530 245 L N 0.627 121.878 121.223 0.047 0.000 2.102 245 L HA 0.195 4.535 4.340 0.000 0.000 0.202 245 L C 2.509 179.355 176.870 -0.040 0.000 1.076 245 L CA 1.847 56.675 54.840 -0.019 0.000 0.761 245 L CB -1.690 40.459 42.059 0.150 0.000 0.921 245 L HN 0.228 nan 8.230 nan 0.000 0.444 246 A N 1.488 124.288 122.820 -0.033 0.000 1.882 246 A HA -0.247 4.073 4.320 0.000 0.000 0.220 246 A C 0.071 177.597 177.584 -0.096 0.000 1.253 246 A CA 2.811 54.819 52.037 -0.049 0.000 0.664 246 A CB -2.596 16.389 19.000 -0.026 0.000 0.838 246 A HN 0.526 nan 8.150 nan 0.000 0.460 247 P HA -0.202 nan 4.420 nan 0.000 0.218 247 P C 0.998 178.155 177.300 -0.239 0.000 1.146 247 P CA 1.789 64.748 63.100 -0.234 0.000 0.820 247 P CB -0.323 30.971 31.700 -0.677 0.000 0.778 248 Y N 0.074 120.285 120.300 -0.149 0.000 2.243 248 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 248 Y C 2.908 178.767 175.900 -0.068 0.000 1.124 248 Y CA 0.943 58.962 58.100 -0.134 0.000 1.159 248 Y CB -0.936 37.396 38.460 -0.214 0.000 1.008 248 Y HN -0.072 nan 8.280 nan 0.000 0.527 249 S N 0.172 115.917 115.700 0.074 0.000 2.351 249 S HA -0.215 4.255 4.470 0.000 0.000 0.220 249 S C 2.431 177.051 174.600 0.034 0.000 1.035 249 S CA 1.419 59.634 58.200 0.025 0.000 1.031 249 S CB -1.152 62.036 63.200 -0.020 0.000 0.928 249 S HN 0.669 nan 8.310 nan 0.000 0.433 250 G N 0.376 109.193 108.800 0.028 0.000 2.476 250 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 250 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 250 G C 1.777 176.706 174.900 0.048 0.000 1.164 250 G CA 1.224 46.339 45.100 0.024 0.000 0.768 250 G HN 0.595 nan 8.290 nan 0.000 0.560 251 C N 0.512 119.880 119.300 0.115 0.000 2.393 251 C HA -0.114 4.346 4.460 0.000 0.000 0.276 251 C C 3.292 178.342 174.990 0.099 0.000 1.215 251 C CA 1.969 61.066 59.018 0.131 0.000 1.743 251 C CB -1.108 26.735 27.740 0.171 0.000 2.044 251 C HN 0.388 nan 8.230 nan 0.000 0.464 252 S N 0.554 116.311 115.700 0.095 0.000 2.365 252 S HA -0.229 4.241 4.470 0.000 0.000 0.225 252 S C 1.741 176.416 174.600 0.126 0.000 1.039 252 S CA 2.229 60.487 58.200 0.097 0.000 1.033 252 S CB -0.454 62.790 63.200 0.072 0.000 0.887 252 S HN 0.687 nan 8.310 nan 0.000 0.447 253 M N 0.613 120.271 119.600 0.097 0.000 2.267 253 M HA -0.086 4.394 4.480 0.000 0.000 0.263 253 M C 2.171 178.597 176.300 0.211 0.000 1.063 253 M CA 1.519 56.889 55.300 0.116 0.000 1.090 253 M CB -0.647 31.981 32.600 0.047 0.000 1.392 253 M HN 0.445 nan 8.290 nan 0.000 0.422 254 G N -0.710 108.168 108.800 0.130 0.000 2.887 254 G HA2 0.004 3.964 3.960 0.000 0.000 0.211 254 G HA3 0.004 3.964 3.960 0.000 0.000 0.211 254 G C 1.290 176.316 174.900 0.210 0.000 1.152 254 G CA -0.126 45.030 45.100 0.092 0.000 0.769 254 G HN 0.420 nan 8.290 nan 0.000 0.541 255 E N -0.319 120.005 120.200 0.208 0.000 2.076 255 E HA -0.089 4.261 4.350 0.000 0.000 0.190 255 E C 1.786 178.522 176.600 0.228 0.000 0.979 255 E CA 0.405 56.911 56.400 0.177 0.000 0.807 255 E CB -0.215 29.560 29.700 0.125 0.000 0.761 255 E HN 0.549 nan 8.360 nan 0.000 0.454 256 Y N 0.685 121.074 120.300 0.148 0.000 2.096 256 Y HA -0.351 4.199 4.550 0.000 0.000 0.278 256 Y C 1.789 177.705 175.900 0.027 0.000 1.192 256 Y CA 1.825 59.971 58.100 0.076 0.000 1.143 256 Y CB -0.314 38.179 38.460 0.055 0.000 0.963 256 Y HN -0.032 nan 8.280 nan 0.000 0.505 257 F N 0.435 120.509 119.950 0.206 0.000 2.186 257 F HA -0.103 4.424 4.527 0.000 0.000 0.299 257 F C 2.749 178.509 175.800 -0.067 0.000 1.090 257 F CA 1.782 59.781 58.000 -0.001 0.000 1.307 257 F CB -0.794 38.208 39.000 0.004 0.000 1.019 257 F HN 0.046 nan 8.300 nan 0.000 0.489 258 R N 0.367 120.980 120.500 0.189 0.000 2.115 258 R HA -0.122 4.219 4.340 0.000 0.000 0.226 258 R C 1.157 177.480 176.300 0.039 0.000 1.100 258 R CA 1.687 57.858 56.100 0.118 0.000 0.980 258 R CB -0.299 30.066 30.300 0.109 0.000 0.875 258 R HN 0.111 nan 8.270 nan 0.000 0.445 259 D N 0.238 120.631 120.400 -0.011 0.000 2.333 259 D HA -0.007 4.633 4.640 0.000 0.000 0.208 259 D C -0.082 176.141 176.300 -0.127 0.000 0.984 259 D CA 0.564 54.539 54.000 -0.042 0.000 0.873 259 D CB 0.113 40.897 40.800 -0.028 0.000 0.935 259 D HN 0.162 nan 8.370 nan 0.000 0.521 260 N N -0.068 118.479 118.700 -0.254 0.000 2.546 260 N HA 0.259 4.999 4.740 0.000 0.000 0.286 260 N C 0.760 176.148 175.510 -0.204 0.000 1.259 260 N CA 0.049 52.926 53.050 -0.288 0.000 0.939 260 N CB 0.714 38.891 38.487 -0.517 0.000 1.243 260 N HN 0.018 nan 8.380 nan 0.000 0.511 261 G N 0.333 109.063 108.800 -0.116 0.000 2.203 261 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 261 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 261 G C 0.241 175.038 174.900 -0.172 0.000 1.012 261 G CA 0.643 45.682 45.100 -0.102 0.000 0.749 261 G HN 0.382 nan 8.290 nan 0.000 0.512 262 K N -1.124 119.185 120.400 -0.152 0.000 2.354 262 K HA 0.675 4.995 4.320 0.000 0.000 0.238 262 K C -0.652 175.947 176.600 -0.001 0.000 1.068 262 K CA -1.053 55.140 56.287 -0.158 0.000 0.925 262 K CB 0.981 33.411 32.500 -0.116 0.000 1.286 262 K HN 0.190 nan 8.250 nan 0.000 0.500 263 H N -0.475 118.699 119.070 0.173 0.000 2.609 263 H HA 0.538 5.094 4.556 0.000 0.000 0.344 263 H C -1.080 174.353 175.328 0.174 0.000 1.040 263 H CA -0.795 55.342 56.048 0.150 0.000 1.216 263 H CB 1.731 31.567 29.762 0.124 0.000 1.529 263 H HN 0.720 nan 8.280 nan 0.000 0.519 264 A N 2.795 125.742 122.820 0.211 0.000 2.423 264 A HA 0.666 4.986 4.320 0.000 0.000 0.304 264 A C -1.414 176.171 177.584 0.002 0.000 1.104 264 A CA -0.684 51.394 52.037 0.068 0.000 0.757 264 A CB 1.811 20.779 19.000 -0.053 0.000 1.313 264 A HN 0.456 nan 8.150 nan 0.000 0.423 265 L N 1.605 122.801 121.223 -0.045 0.000 2.376 265 L HA 0.732 5.072 4.340 0.000 0.000 0.275 265 L C -1.195 175.597 176.870 -0.129 0.000 0.987 265 L CA -0.291 54.502 54.840 -0.079 0.000 0.828 265 L CB 1.246 43.268 42.059 -0.062 0.000 1.249 265 L HN 0.707 nan 8.230 nan 0.000 0.409 266 I N 5.477 125.925 120.570 -0.204 0.000 2.474 266 I HA 0.534 4.704 4.170 0.000 0.000 0.294 266 I C -1.124 174.712 176.117 -0.468 0.000 1.005 266 I CA -0.667 60.424 61.300 -0.348 0.000 1.113 266 I CB 1.520 39.252 38.000 -0.447 0.000 1.289 266 I HN 0.626 nan 8.210 nan 0.000 0.436 267 I N 7.397 127.703 120.570 -0.440 0.000 2.406 267 I HA 0.283 4.454 4.170 0.000 0.000 0.290 267 I C -1.335 174.472 176.117 -0.516 0.000 0.999 267 I CA -0.512 60.563 61.300 -0.375 0.000 1.124 267 I CB 1.553 39.500 38.000 -0.089 0.000 1.289 267 I HN 0.444 nan 8.210 nan 0.000 0.441 268 Y N 4.290 124.464 120.300 -0.210 0.000 2.369 268 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 268 Y C -0.288 175.471 175.900 -0.235 0.000 0.961 268 Y CA -0.698 57.252 58.100 -0.250 0.000 1.186 268 Y CB 0.992 39.319 38.460 -0.223 0.000 1.139 268 Y HN 0.391 nan 8.280 nan 0.000 0.494 269 D N 3.617 123.916 120.400 -0.168 0.000 2.375 269 D HA 0.198 4.838 4.640 0.000 0.000 0.259 269 D C -1.505 174.742 176.300 -0.087 0.000 1.235 269 D CA -0.486 53.432 54.000 -0.137 0.000 0.924 269 D CB 0.548 41.215 40.800 -0.223 0.000 1.143 269 D HN 0.680 nan 8.370 nan 0.000 0.529 270 D N 0.490 120.871 120.400 -0.031 0.000 2.523 270 D HA 0.255 4.895 4.640 0.000 0.000 0.236 270 D C 0.956 177.240 176.300 -0.027 0.000 1.094 270 D CA -0.764 53.222 54.000 -0.023 0.000 0.942 270 D CB 1.229 42.028 40.800 -0.003 0.000 1.447 270 D HN 0.072 nan 8.370 nan 0.000 0.479 271 L N 0.281 121.461 121.223 -0.072 0.000 2.275 271 L HA -0.085 4.255 4.340 0.000 0.000 0.215 271 L C 1.795 178.671 176.870 0.011 0.000 1.119 271 L CA 0.793 55.564 54.840 -0.116 0.000 0.790 271 L CB -0.405 41.404 42.059 -0.416 0.000 0.919 271 L HN 0.461 nan 8.230 nan 0.000 0.443 272 S N 0.033 115.740 115.700 0.012 0.000 2.368 272 S HA -0.165 4.305 4.470 0.000 0.000 0.225 272 S C 1.922 176.602 174.600 0.133 0.000 1.030 272 S CA 1.247 59.496 58.200 0.081 0.000 0.999 272 S CB -0.025 63.212 63.200 0.062 0.000 0.844 272 S HN 0.394 nan 8.310 nan 0.000 0.459 273 K N 1.015 121.474 120.400 0.098 0.000 2.155 273 K HA -0.022 4.298 4.320 0.000 0.000 0.203 273 K C 2.424 179.104 176.600 0.135 0.000 1.052 273 K CA 0.711 57.063 56.287 0.108 0.000 0.948 273 K CB -0.096 32.448 32.500 0.074 0.000 0.728 273 K HN 0.317 nan 8.250 nan 0.000 0.448 274 Q N 0.820 120.695 119.800 0.125 0.000 2.079 274 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 274 Q C 2.046 178.185 176.000 0.233 0.000 0.974 274 Q CA 1.508 57.398 55.803 0.146 0.000 0.840 274 Q CB -0.080 28.695 28.738 0.062 0.000 0.898 274 Q HN 0.306 nan 8.270 nan 0.000 0.430 275 A N 0.209 123.185 122.820 0.260 0.000 1.940 275 A HA -0.141 4.179 4.320 0.000 0.000 0.219 275 A C 2.231 180.072 177.584 0.428 0.000 1.176 275 A CA 1.572 53.797 52.037 0.313 0.000 0.631 275 A CB -0.683 18.482 19.000 0.275 0.000 0.814 275 A HN 0.299 nan 8.150 nan 0.000 0.446 276 V N -0.250 119.864 119.914 0.334 0.000 2.295 276 V HA -0.245 3.875 4.120 0.000 0.000 0.246 276 V C 3.075 179.271 176.094 0.170 0.000 1.049 276 V CA 1.908 64.349 62.300 0.236 0.000 1.024 276 V CB -1.285 30.634 31.823 0.161 0.000 0.648 276 V HN 0.624 nan 8.190 nan 0.000 0.447 277 A N -0.839 122.093 122.820 0.187 0.000 1.917 277 A HA -0.316 4.004 4.320 0.000 0.000 0.219 277 A C 2.188 179.889 177.584 0.196 0.000 1.182 277 A CA 2.380 54.523 52.037 0.175 0.000 0.633 277 A CB -0.855 18.271 19.000 0.211 0.000 0.819 277 A HN 0.643 nan 8.150 nan 0.000 0.448 278 Y N 0.190 120.580 120.300 0.150 0.000 2.242 278 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 278 Y C 2.476 178.414 175.900 0.063 0.000 1.137 278 Y CA 1.837 60.005 58.100 0.113 0.000 1.181 278 Y CB -0.367 38.205 38.460 0.185 0.000 0.989 278 Y HN 0.335 nan 8.280 nan 0.000 0.527 279 R N 0.219 120.745 120.500 0.043 0.000 2.092 279 R HA -0.220 4.120 4.340 0.000 0.000 0.231 279 R C 2.424 178.637 176.300 -0.144 0.000 1.119 279 R CA 1.645 57.693 56.100 -0.087 0.000 0.970 279 R CB -0.293 29.937 30.300 -0.116 0.000 0.864 279 R HN 0.569 nan 8.270 nan 0.000 0.440 280 Q N 0.439 120.187 119.800 -0.087 0.000 2.002 280 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 280 Q C 2.024 177.945 176.000 -0.131 0.000 0.988 280 Q CA 2.381 58.133 55.803 -0.085 0.000 0.843 280 Q CB -0.133 28.583 28.738 -0.037 0.000 0.908 280 Q HN 0.373 nan 8.270 nan 0.000 0.420 281 M N 0.064 119.563 119.600 -0.169 0.000 2.065 281 M HA -0.186 4.294 4.480 0.000 0.000 0.259 281 M C 2.467 178.603 176.300 -0.273 0.000 1.069 281 M CA 1.759 56.927 55.300 -0.221 0.000 1.110 281 M CB -0.325 32.112 32.600 -0.272 0.000 1.328 281 M HN 0.139 nan 8.290 nan 0.000 0.405 282 S N 0.991 116.447 115.700 -0.407 0.000 2.359 282 S HA -0.152 4.318 4.470 0.000 0.000 0.223 282 S C 1.910 176.396 174.600 -0.189 0.000 1.039 282 S CA 1.474 59.471 58.200 -0.338 0.000 1.042 282 S CB -0.617 62.344 63.200 -0.399 0.000 0.915 282 S HN 0.371 nan 8.310 nan 0.000 0.439 283 L N 0.798 121.924 121.223 -0.163 0.000 2.046 283 L HA -0.083 4.257 4.340 0.000 0.000 0.208 283 L C 2.308 179.119 176.870 -0.097 0.000 1.077 283 L CA 0.975 55.747 54.840 -0.114 0.000 0.747 283 L CB -0.527 41.468 42.059 -0.107 0.000 0.896 283 L HN 0.279 nan 8.230 nan 0.000 0.432 284 L N -0.468 120.692 121.223 -0.103 0.000 2.131 284 L HA -0.203 4.137 4.340 0.000 0.000 0.210 284 L C 1.992 178.815 176.870 -0.079 0.000 1.092 284 L CA 1.028 55.818 54.840 -0.084 0.000 0.759 284 L CB -0.204 41.804 42.059 -0.086 0.000 0.903 284 L HN 0.291 nan 8.230 nan 0.000 0.435 285 L N -0.547 120.620 121.223 -0.094 0.000 2.645 285 L HA 0.077 4.417 4.340 0.000 0.000 0.234 285 L C 0.815 177.645 176.870 -0.067 0.000 1.165 285 L CA 0.041 54.833 54.840 -0.079 0.000 0.944 285 L CB -0.220 41.784 42.059 -0.093 0.000 1.149 285 L HN 0.250 nan 8.230 nan 0.000 0.446 286 R N -0.615 119.845 120.500 -0.066 0.000 3.989 286 R HA -0.193 4.147 4.340 0.000 0.000 0.377 286 R C 0.658 176.929 176.300 -0.049 0.000 1.158 286 R CA 0.558 56.627 56.100 -0.052 0.000 1.035 286 R CB -1.444 28.831 30.300 -0.041 0.000 1.557 286 R HN 0.375 nan 8.270 nan 0.000 0.551 287 R N 1.359 121.822 120.500 -0.061 0.000 2.827 287 R HA 0.097 4.437 4.340 0.000 0.000 0.269 287 R C -2.062 174.215 176.300 -0.039 0.000 1.048 287 R CA -0.816 55.255 56.100 -0.048 0.000 1.173 287 R CB 0.287 30.551 30.300 -0.060 0.000 1.070 287 R HN -0.147 nan 8.270 nan 0.000 0.498 288 P HA 0.197 nan 4.420 nan 0.000 0.282 288 P C -2.437 174.857 177.300 -0.010 0.000 1.274 288 P CA -1.219 61.872 63.100 -0.016 0.000 0.770 288 P CB 0.763 32.460 31.700 -0.006 0.000 0.867 289 P HA 0.406 nan 4.420 nan 0.000 0.274 289 P C 0.280 177.569 177.300 -0.018 0.000 1.231 289 P CA -0.049 63.038 63.100 -0.021 0.000 0.790 289 P CB 0.957 32.631 31.700 -0.043 0.000 0.951 290 G N 0.385 109.174 108.800 -0.018 0.000 3.195 290 G HA2 0.372 4.332 3.960 0.000 0.000 0.217 290 G HA3 0.372 4.332 3.960 0.000 0.000 0.217 290 G C -0.878 173.965 174.900 -0.096 0.000 1.166 290 G CA -0.986 44.079 45.100 -0.059 0.000 0.812 290 G HN 0.354 nan 8.290 nan 0.000 0.617 291 R N 1.120 121.492 120.500 -0.213 0.000 2.669 291 R HA -0.016 4.324 4.340 0.000 0.000 0.283 291 R C 0.241 176.518 176.300 -0.039 0.000 0.851 291 R CA 1.334 57.288 56.100 -0.242 0.000 1.126 291 R CB -0.314 29.602 30.300 -0.640 0.000 0.883 291 R HN 0.724 nan 8.270 nan 0.000 0.418 292 E N 1.773 121.984 120.200 0.018 0.000 2.805 292 E HA -0.370 3.980 4.350 0.000 0.000 0.266 292 E C 0.460 177.013 176.600 -0.078 0.000 1.092 292 E CA 0.526 56.962 56.400 0.062 0.000 0.781 292 E CB -1.197 28.680 29.700 0.295 0.000 1.379 292 E HN 0.904 nan 8.360 nan 0.000 0.433 293 A N -2.172 120.607 122.820 -0.068 0.000 3.396 293 A HA -0.309 4.011 4.320 0.000 0.000 0.267 293 A C 0.217 177.718 177.584 -0.138 0.000 1.139 293 A CA 1.735 53.702 52.037 -0.118 0.000 1.115 293 A CB -2.141 16.763 19.000 -0.160 0.000 1.133 293 A HN 0.429 nan 8.150 nan 0.000 0.920 294 Y N 0.173 120.495 120.300 0.037 0.000 2.457 294 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 294 Y C -1.294 174.655 175.900 0.081 0.000 1.240 294 Y CA -1.007 57.155 58.100 0.104 0.000 1.437 294 Y CB 0.116 38.731 38.460 0.258 0.000 1.328 294 Y HN 0.206 nan 8.280 nan 0.000 0.588 295 P HA 0.028 nan 4.420 nan 0.000 0.273 295 P C 0.568 178.017 177.300 0.249 0.000 1.250 295 P CA 0.128 63.336 63.100 0.179 0.000 0.793 295 P CB 0.621 32.414 31.700 0.155 0.000 1.011 296 G N 0.579 109.492 108.800 0.188 0.000 2.484 296 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 296 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 296 G C 0.621 175.675 174.900 0.257 0.000 1.130 296 G CA 0.379 45.598 45.100 0.198 0.000 0.784 296 G HN 0.639 nan 8.290 nan 0.000 0.543 297 D N 0.324 120.893 120.400 0.282 0.000 2.427 297 D HA 0.069 4.709 4.640 0.000 0.000 0.224 297 D C 1.614 178.109 176.300 0.324 0.000 1.157 297 D CA -0.351 53.836 54.000 0.312 0.000 0.828 297 D CB 0.319 41.299 40.800 0.300 0.000 0.974 297 D HN 0.103 nan 8.370 nan 0.000 0.498 298 V N -0.048 120.059 119.914 0.321 0.000 3.217 298 V HA -0.039 4.081 4.120 0.000 0.000 0.264 298 V C 1.502 177.598 176.094 0.005 0.000 1.135 298 V CA 0.694 63.100 62.300 0.177 0.000 1.142 298 V CB -0.846 31.122 31.823 0.242 0.000 0.754 298 V HN 0.214 nan 8.190 nan 0.000 0.484 299 F N -0.092 119.853 119.950 -0.008 0.000 2.149 299 F HA -0.069 4.458 4.527 0.000 0.000 0.294 299 F C 2.067 177.892 175.800 0.042 0.000 1.095 299 F CA 1.946 59.930 58.000 -0.027 0.000 1.276 299 F CB -0.642 38.356 39.000 -0.003 0.000 1.023 299 F HN 0.302 nan 8.300 nan 0.000 0.480 300 Y N 1.071 121.308 120.300 -0.105 0.000 2.114 300 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 300 Y C 2.330 178.082 175.900 -0.247 0.000 1.165 300 Y CA 1.968 59.948 58.100 -0.201 0.000 1.148 300 Y CB -1.037 37.419 38.460 -0.008 0.000 0.972 300 Y HN 0.247 nan 8.280 nan 0.000 0.504 301 L N -0.514 120.544 121.223 -0.275 0.000 2.089 301 L HA -0.336 4.004 4.340 0.000 0.000 0.213 301 L C 2.046 178.680 176.870 -0.393 0.000 1.079 301 L CA 2.543 57.131 54.840 -0.420 0.000 0.758 301 L CB -0.527 41.191 42.059 -0.569 0.000 0.891 301 L HN 0.399 nan 8.230 nan 0.000 0.433 302 H N -2.181 116.679 119.070 -0.350 0.000 2.451 302 H HA 0.018 4.574 4.556 0.000 0.000 0.294 302 H C 2.388 177.456 175.328 -0.434 0.000 1.028 302 H CA 0.683 56.503 56.048 -0.380 0.000 1.349 302 H CB 0.122 29.687 29.762 -0.328 0.000 1.444 302 H HN 0.494 nan 8.280 nan 0.000 0.538 303 S N 1.549 116.955 115.700 -0.490 0.000 2.400 303 S HA -0.229 4.241 4.470 0.000 0.000 0.232 303 S C 2.007 176.423 174.600 -0.306 0.000 1.025 303 S CA 1.346 59.254 58.200 -0.487 0.000 0.993 303 S CB -0.251 62.492 63.200 -0.762 0.000 0.808 303 S HN 0.538 nan 8.310 nan 0.000 0.478 304 R N 0.632 120.901 120.500 -0.385 0.000 2.246 304 R HA 0.279 4.619 4.340 0.000 0.000 0.199 304 R C 2.163 178.368 176.300 -0.159 0.000 0.984 304 R CA 0.696 56.602 56.100 -0.322 0.000 1.015 304 R CB -0.452 29.457 30.300 -0.652 0.000 0.930 304 R HN 0.479 nan 8.270 nan 0.000 0.475 305 L N 0.472 121.623 121.223 -0.120 0.000 2.209 305 L HA 0.163 4.503 4.340 0.000 0.000 0.207 305 L C 1.698 178.497 176.870 -0.118 0.000 1.094 305 L CA 1.157 55.947 54.840 -0.084 0.000 0.790 305 L CB 0.122 41.971 42.059 -0.351 0.000 0.932 305 L HN 0.165 nan 8.230 nan 0.000 0.447 306 L N -0.808 120.332 121.223 -0.138 0.000 2.529 306 L HA 0.109 4.449 4.340 0.000 0.000 0.223 306 L C 2.105 178.951 176.870 -0.041 0.000 1.113 306 L CA -0.016 54.781 54.840 -0.072 0.000 0.861 306 L CB -0.247 41.752 42.059 -0.100 0.000 1.012 306 L HN 0.236 nan 8.230 nan 0.000 0.461 307 E N 0.665 120.831 120.200 -0.056 0.000 2.208 307 E HA -0.105 4.246 4.350 0.000 0.000 0.193 307 E C 1.673 178.263 176.600 -0.016 0.000 0.988 307 E CA 0.548 56.928 56.400 -0.033 0.000 0.828 307 E CB 0.058 29.737 29.700 -0.034 0.000 0.763 307 E HN 0.433 nan 8.360 nan 0.000 0.478 308 R N 0.664 121.159 120.500 -0.007 0.000 2.369 308 R HA 0.064 4.404 4.340 0.000 0.000 0.200 308 R C 0.346 176.662 176.300 0.026 0.000 1.046 308 R CA 0.209 56.317 56.100 0.012 0.000 1.057 308 R CB 0.055 30.374 30.300 0.031 0.000 0.888 308 R HN -0.079 nan 8.270 nan 0.000 0.474 309 A N 0.520 123.352 122.820 0.020 0.000 2.304 309 A HA 0.786 5.106 4.320 0.000 0.000 0.314 309 A C -0.509 177.076 177.584 0.001 0.000 1.187 309 A CA -0.291 51.757 52.037 0.019 0.000 0.810 309 A CB 1.278 20.294 19.000 0.028 0.000 1.183 309 A HN 0.214 nan 8.150 nan 0.000 0.487 310 A N 1.928 124.746 122.820 -0.003 0.000 2.573 310 A HA 0.795 5.115 4.320 0.000 0.000 0.310 310 A C -1.352 176.226 177.584 -0.009 0.000 1.142 310 A CA -0.546 51.483 52.037 -0.014 0.000 0.620 310 A CB 0.569 19.554 19.000 -0.025 0.000 1.382 310 A HN 0.999 nan 8.150 nan 0.000 0.545 311 K N 1.112 121.503 120.400 -0.015 0.000 2.307 311 K HA 0.626 4.946 4.320 0.000 0.000 0.263 311 K C -0.878 175.718 176.600 -0.007 0.000 0.973 311 K CA -0.356 55.931 56.287 0.000 0.000 0.846 311 K CB 0.603 33.100 32.500 -0.004 0.000 1.100 311 K HN 0.575 nan 8.250 nan 0.000 0.438 312 M N 3.539 123.149 119.600 0.015 0.000 2.211 312 M HA 0.189 4.669 4.480 0.000 0.000 0.356 312 M C 0.148 176.483 176.300 0.059 0.000 1.216 312 M CA -0.733 54.565 55.300 -0.003 0.000 1.134 312 M CB 0.154 32.777 32.600 0.039 0.000 1.564 312 M HN 0.731 nan 8.290 nan 0.000 0.463 313 N N 1.895 120.634 118.700 0.065 0.000 2.340 313 N HA -0.022 4.718 4.740 0.000 0.000 0.236 313 N C 0.132 175.750 175.510 0.181 0.000 1.296 313 N CA -0.025 53.098 53.050 0.121 0.000 0.896 313 N CB 0.449 39.014 38.487 0.130 0.000 1.127 313 N HN 0.459 nan 8.380 nan 0.000 0.442 314 D N -0.165 120.311 120.400 0.127 0.000 2.263 314 D HA -0.122 4.518 4.640 0.000 0.000 0.208 314 D C 1.542 177.897 176.300 0.092 0.000 0.971 314 D CA 1.279 55.338 54.000 0.097 0.000 0.867 314 D CB -0.336 40.499 40.800 0.059 0.000 0.929 314 D HN 0.738 nan 8.370 nan 0.000 0.492 315 A N 0.222 123.120 122.820 0.130 0.000 2.032 315 A HA -0.174 4.146 4.320 0.000 0.000 0.221 315 A C 1.188 178.662 177.584 -0.182 0.000 1.165 315 A CA 1.133 53.169 52.037 -0.001 0.000 0.645 315 A CB -0.447 18.586 19.000 0.055 0.000 0.807 315 A HN 0.191 nan 8.150 nan 0.000 0.453 316 F N -2.012 117.934 119.950 -0.006 0.000 2.735 316 F HA 0.465 4.992 4.527 0.000 0.000 0.308 316 F C 1.440 177.227 175.800 -0.021 0.000 1.112 316 F CA 0.002 57.993 58.000 -0.014 0.000 1.235 316 F CB 0.415 39.410 39.000 -0.008 0.000 1.027 316 F HN 0.278 nan 8.300 nan 0.000 0.528 317 G N -0.391 108.489 108.800 0.133 0.000 2.163 317 G HA2 -0.058 3.902 3.960 0.000 0.000 0.213 317 G HA3 -0.058 3.902 3.960 0.000 0.000 0.213 317 G C 1.196 176.135 174.900 0.066 0.000 0.991 317 G CA -0.070 45.065 45.100 0.057 0.000 0.653 317 G HN 1.014 nan 8.290 nan 0.000 0.518 318 G N -0.272 108.595 108.800 0.112 0.000 2.380 318 G HA2 0.126 4.086 3.960 0.000 0.000 0.298 318 G HA3 0.126 4.086 3.960 0.000 0.000 0.298 318 G C 1.355 176.355 174.900 0.167 0.000 0.989 318 G CA 1.304 46.477 45.100 0.122 0.000 0.836 318 G HN 1.992 nan 8.290 nan 0.000 0.511 319 G N -0.932 107.945 108.800 0.129 0.000 2.621 319 G HA2 0.710 4.670 3.960 0.000 0.000 0.271 319 G HA3 0.710 4.670 3.960 0.000 0.000 0.271 319 G C 0.250 175.293 174.900 0.239 0.000 1.236 319 G CA 0.731 45.937 45.100 0.177 0.000 0.958 319 G HN 1.800 nan 8.290 nan 0.000 0.512 320 S N -1.337 114.549 115.700 0.310 0.000 2.535 320 S HA 0.504 4.974 4.470 0.000 0.000 0.272 320 S C -1.557 173.114 174.600 0.118 0.000 1.149 320 S CA -0.806 57.480 58.200 0.144 0.000 0.888 320 S CB 1.866 65.073 63.200 0.011 0.000 1.110 320 S HN 0.736 nan 8.310 nan 0.000 0.463 321 L N 2.777 124.035 121.223 0.057 0.000 2.287 321 L HA 0.687 5.027 4.340 0.000 0.000 0.287 321 L C -0.205 176.661 176.870 -0.007 0.000 1.022 321 L CA 0.353 55.212 54.840 0.031 0.000 0.814 321 L CB 1.255 43.335 42.059 0.035 0.000 1.217 321 L HN 0.971 nan 8.230 nan 0.000 0.420 322 T N 4.087 118.622 114.554 -0.032 0.000 2.867 322 T HA 0.819 5.169 4.350 0.000 0.000 0.282 322 T C -0.429 174.229 174.700 -0.070 0.000 1.000 322 T CA -0.412 61.658 62.100 -0.050 0.000 1.042 322 T CB 1.451 70.280 68.868 -0.065 0.000 0.973 322 T HN 0.761 nan 8.240 nan 0.000 0.465 323 A N 3.084 125.871 122.820 -0.056 0.000 2.335 323 A HA 0.708 5.028 4.320 0.000 0.000 0.304 323 A C -0.692 176.858 177.584 -0.055 0.000 1.118 323 A CA -0.708 51.285 52.037 -0.073 0.000 0.757 323 A CB 0.601 19.617 19.000 0.026 0.000 1.188 323 A HN 0.836 nan 8.150 nan 0.000 0.460 324 L N 4.988 126.152 121.223 -0.097 0.000 2.371 324 L HA 0.358 4.698 4.340 0.000 0.000 0.262 324 L C -2.327 174.520 176.870 -0.038 0.000 1.054 324 L CA -1.697 53.112 54.840 -0.052 0.000 0.924 324 L CB 1.518 43.548 42.059 -0.048 0.000 1.295 324 L HN 0.494 nan 8.230 nan 0.000 0.441 325 P HA 0.212 nan 4.420 nan 0.000 0.284 325 P C -0.521 176.779 177.300 0.000 0.000 1.253 325 P CA -0.245 62.902 63.100 0.079 0.000 0.800 325 P CB 2.346 34.071 31.700 0.042 0.000 0.961 326 V N 4.707 124.617 119.914 -0.007 0.000 2.547 326 V HA 0.445 4.565 4.120 0.000 0.000 0.299 326 V C 0.461 176.536 176.094 -0.031 0.000 1.040 326 V CA -0.596 61.699 62.300 -0.008 0.000 0.913 326 V CB 1.594 33.421 31.823 0.008 0.000 0.992 326 V HN 0.442 nan 8.190 nan 0.000 0.449 327 I N 2.981 123.543 120.570 -0.014 0.000 2.569 327 I HA 0.380 4.550 4.170 0.000 0.000 0.290 327 I C -0.234 175.897 176.117 0.023 0.000 1.088 327 I CA -0.388 60.901 61.300 -0.018 0.000 1.047 327 I CB 2.121 40.092 38.000 -0.047 0.000 1.237 327 I HN 0.770 nan 8.210 nan 0.000 0.421 328 E N 5.091 125.310 120.200 0.032 0.000 2.046 328 E HA 0.317 4.667 4.350 0.000 0.000 0.279 328 E C -0.308 176.327 176.600 0.058 0.000 0.989 328 E CA -0.400 56.028 56.400 0.048 0.000 0.798 328 E CB 0.808 30.535 29.700 0.045 0.000 1.086 328 E HN 0.677 nan 8.360 nan 0.000 0.399 329 T N 2.097 116.696 114.554 0.074 0.000 2.899 329 T HA 0.224 4.574 4.350 0.000 0.000 0.295 329 T C 0.133 174.877 174.700 0.074 0.000 1.033 329 T CA -0.899 61.247 62.100 0.077 0.000 1.084 329 T CB 1.352 70.283 68.868 0.105 0.000 0.979 329 T HN 0.346 nan 8.240 nan 0.000 0.532 330 Q N 0.736 120.577 119.800 0.068 0.000 2.333 330 Q HA 0.512 4.852 4.340 0.000 0.000 0.265 330 Q C 0.450 176.485 176.000 0.058 0.000 0.989 330 Q CA -0.124 55.714 55.803 0.059 0.000 0.842 330 Q CB 1.392 30.164 28.738 0.058 0.000 1.262 330 Q HN 1.205 nan 8.270 nan 0.000 0.451 331 A N 2.452 125.303 122.820 0.052 0.000 2.745 331 A HA -0.179 4.141 4.320 0.000 0.000 0.296 331 A C 1.116 178.747 177.584 0.077 0.000 1.500 331 A CA 1.416 53.484 52.037 0.051 0.000 0.766 331 A CB -2.147 16.875 19.000 0.038 0.000 1.030 331 A HN 1.514 nan 8.150 nan 0.000 0.489 332 G N -1.226 107.644 108.800 0.115 0.000 2.168 332 G HA2 -0.243 3.717 3.960 0.000 0.000 0.263 332 G HA3 -0.243 3.717 3.960 0.000 0.000 0.263 332 G C 0.001 174.978 174.900 0.129 0.000 0.977 332 G CA 1.047 46.265 45.100 0.195 0.000 0.659 332 G HN 1.627 nan 8.290 nan 0.000 0.533 333 D N 0.782 121.224 120.400 0.070 0.000 2.416 333 D HA 0.357 4.997 4.640 0.000 0.000 0.240 333 D C 1.532 177.823 176.300 -0.015 0.000 1.250 333 D CA 0.351 54.367 54.000 0.026 0.000 0.967 333 D CB 0.413 41.234 40.800 0.036 0.000 1.059 333 D HN 0.624 nan 8.370 nan 0.000 0.512 334 V N 1.638 121.497 119.914 -0.092 0.000 3.189 334 V HA 0.227 4.347 4.120 0.000 0.000 0.366 334 V C 0.672 176.701 176.094 -0.109 0.000 1.313 334 V CA 0.090 62.293 62.300 -0.162 0.000 1.302 334 V CB -0.714 30.878 31.823 -0.384 0.000 1.260 334 V HN 0.439 nan 8.190 nan 0.000 0.484 335 S N -0.996 114.675 115.700 -0.050 0.000 2.977 335 S HA 0.737 5.207 4.470 0.000 0.000 0.250 335 S C 0.576 175.187 174.600 0.019 0.000 1.005 335 S CA 0.201 58.387 58.200 -0.023 0.000 1.081 335 S CB 0.457 63.643 63.200 -0.023 0.000 1.018 335 S HN 0.943 nan 8.310 nan 0.000 0.539 336 A N 1.173 124.011 122.820 0.031 0.000 2.262 336 A HA 0.598 4.918 4.320 0.000 0.000 0.273 336 A C 0.750 178.404 177.584 0.117 0.000 1.202 336 A CA -0.277 51.809 52.037 0.082 0.000 0.811 336 A CB -0.229 18.823 19.000 0.088 0.000 1.159 336 A HN 0.488 nan 8.150 nan 0.000 0.505 337 Y N -0.721 119.582 120.300 0.006 0.000 2.092 337 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 337 Y C 1.977 177.851 175.900 -0.043 0.000 1.126 337 Y CA 1.833 59.925 58.100 -0.014 0.000 1.111 337 Y CB -0.031 38.428 38.460 -0.003 0.000 0.987 337 Y HN 0.433 nan 8.280 nan 0.000 0.489 338 I N 0.546 121.054 120.570 -0.104 0.000 2.252 338 I HA -0.146 4.024 4.170 0.000 0.000 0.245 338 I C -0.672 175.371 176.117 -0.123 0.000 1.102 338 I CA 1.088 62.259 61.300 -0.214 0.000 1.385 338 I CB -2.744 35.142 38.000 -0.190 0.000 1.064 338 I HN 0.215 nan 8.210 nan 0.000 0.414 339 P HA -0.144 nan 4.420 nan 0.000 0.215 339 P C 1.887 179.142 177.300 -0.075 0.000 1.157 339 P CA 2.378 65.438 63.100 -0.067 0.000 0.868 339 P CB -0.241 31.428 31.700 -0.052 0.000 0.788 340 T N -3.715 110.799 114.554 -0.066 0.000 2.788 340 T HA -0.143 4.207 4.350 0.000 0.000 0.268 340 T C 1.726 176.393 174.700 -0.056 0.000 1.044 340 T CA 1.352 63.417 62.100 -0.058 0.000 1.139 340 T CB -1.165 67.681 68.868 -0.037 0.000 0.867 340 T HN -0.054 nan 8.240 nan 0.000 0.454 341 N N 1.474 120.116 118.700 -0.097 0.000 2.007 341 N HA -0.069 4.671 4.740 0.000 0.000 0.197 341 N C 1.956 177.517 175.510 0.085 0.000 1.050 341 N CA 1.436 54.495 53.050 0.016 0.000 0.856 341 N CB -1.054 37.415 38.487 -0.031 0.000 1.050 341 N HN 0.295 nan 8.380 nan 0.000 0.423 342 V N 1.373 121.274 119.914 -0.022 0.000 2.427 342 V HA -0.122 3.998 4.120 0.000 0.000 0.248 342 V C 2.191 178.261 176.094 -0.040 0.000 1.051 342 V CA 0.984 63.241 62.300 -0.073 0.000 1.048 342 V CB -0.408 31.303 31.823 -0.186 0.000 0.666 342 V HN 0.288 nan 8.190 nan 0.000 0.456 343 I N 0.883 121.430 120.570 -0.038 0.000 2.264 343 I HA -0.232 3.938 4.170 0.000 0.000 0.248 343 I C 2.425 178.542 176.117 -0.000 0.000 1.111 343 I CA 2.001 63.283 61.300 -0.030 0.000 1.382 343 I CB -0.322 37.650 38.000 -0.047 0.000 1.060 343 I HN 0.487 nan 8.210 nan 0.000 0.418 344 S N -0.074 115.644 115.700 0.031 0.000 2.603 344 S HA 0.127 4.597 4.470 0.000 0.000 0.220 344 S C 1.512 176.187 174.600 0.125 0.000 0.967 344 S CA 0.049 58.288 58.200 0.065 0.000 0.920 344 S CB -0.206 63.030 63.200 0.060 0.000 0.773 344 S HN 0.386 nan 8.310 nan 0.000 0.529 345 I N 1.529 122.156 120.570 0.096 0.000 2.834 345 I HA 0.062 4.232 4.170 0.000 0.000 0.239 345 I C 1.567 177.693 176.117 0.014 0.000 1.073 345 I CA 0.568 61.901 61.300 0.055 0.000 1.459 345 I CB -0.940 37.047 38.000 -0.022 0.000 1.288 345 I HN 0.351 nan 8.210 nan 0.000 0.455 346 T N -0.322 114.226 114.554 -0.009 0.000 2.791 346 T HA -0.053 4.297 4.350 0.000 0.000 0.323 346 T C 0.219 174.918 174.700 -0.002 0.000 1.082 346 T CA -0.192 61.901 62.100 -0.012 0.000 1.084 346 T CB 0.278 69.134 68.868 -0.020 0.000 0.992 346 T HN 0.200 nan 8.240 nan 0.000 0.547 347 D N 1.413 121.811 120.400 -0.003 0.000 3.060 347 D HA 0.426 5.066 4.640 0.000 0.000 0.245 347 D C 1.012 177.312 176.300 0.001 0.000 1.274 347 D CA 0.156 54.157 54.000 0.000 0.000 0.864 347 D CB -0.608 40.191 40.800 -0.001 0.000 1.073 347 D HN 1.044 nan 8.370 nan 0.000 0.473 348 G N 1.303 110.103 108.800 0.000 0.000 2.423 348 G HA2 0.064 4.024 3.960 0.000 0.000 0.684 348 G HA3 0.064 4.024 3.960 0.000 0.000 0.684 348 G C -1.591 173.312 174.900 0.005 0.000 1.309 348 G CA -1.098 44.004 45.100 0.003 0.000 0.950 348 G HN 0.196 nan 8.290 nan 0.000 0.587 349 Q N -1.220 118.590 119.800 0.017 0.000 2.391 349 Q HA 0.688 5.028 4.340 0.000 0.000 0.279 349 Q C -0.520 175.519 176.000 0.065 0.000 1.028 349 Q CA -0.728 55.093 55.803 0.030 0.000 0.836 349 Q CB 1.843 30.590 28.738 0.015 0.000 1.414 349 Q HN 0.766 nan 8.270 nan 0.000 0.397 350 I N 2.193 122.811 120.570 0.081 0.000 2.291 350 I HA 0.304 4.474 4.170 0.000 0.000 0.290 350 I C -0.801 175.430 176.117 0.189 0.000 1.050 350 I CA -0.666 60.698 61.300 0.107 0.000 1.245 350 I CB 0.246 38.288 38.000 0.070 0.000 1.405 350 I HN 0.511 nan 8.210 nan 0.000 0.478 351 F N 8.261 128.223 119.950 0.019 0.000 2.424 351 F HA 0.479 5.006 4.527 0.000 0.000 0.356 351 F C -0.590 175.231 175.800 0.035 0.000 1.110 351 F CA -0.932 57.082 58.000 0.023 0.000 1.161 351 F CB 0.565 39.578 39.000 0.021 0.000 1.115 351 F HN 0.209 nan 8.300 nan 0.000 0.507 352 L N 5.400 126.527 121.223 -0.159 0.000 2.317 352 L HA 0.438 4.778 4.340 0.000 0.000 0.281 352 L C -0.556 175.970 176.870 -0.574 0.000 1.024 352 L CA -0.778 53.889 54.840 -0.290 0.000 0.810 352 L CB 1.874 43.904 42.059 -0.049 0.000 1.240 352 L HN 0.554 nan 8.230 nan 0.000 0.427 353 E N 0.505 120.450 120.200 -0.425 0.000 2.155 353 E HA 0.197 4.547 4.350 0.000 0.000 0.264 353 E C 0.598 177.141 176.600 -0.096 0.000 0.886 353 E CA -0.351 55.816 56.400 -0.389 0.000 0.752 353 E CB 1.432 30.915 29.700 -0.362 0.000 1.133 353 E HN 0.678 nan 8.360 nan 0.000 0.414 354 T N 2.176 116.695 114.554 -0.058 0.000 2.699 354 T HA -0.304 4.047 4.350 0.000 0.000 0.268 354 T C 1.537 176.298 174.700 0.102 0.000 1.036 354 T CA 1.687 63.800 62.100 0.020 0.000 1.147 354 T CB -0.134 68.727 68.868 -0.012 0.000 0.862 354 T HN 0.645 nan 8.240 nan 0.000 0.446 355 E N 1.378 121.607 120.200 0.049 0.000 2.013 355 E HA -0.161 4.189 4.350 0.000 0.000 0.202 355 E C 2.166 178.857 176.600 0.152 0.000 1.018 355 E CA 1.303 57.751 56.400 0.080 0.000 0.834 355 E CB -0.469 29.250 29.700 0.031 0.000 0.770 355 E HN 0.495 nan 8.360 nan 0.000 0.459 356 L N -0.009 121.266 121.223 0.086 0.000 2.064 356 L HA -0.235 4.105 4.340 0.000 0.000 0.216 356 L C 2.569 179.500 176.870 0.101 0.000 1.077 356 L CA 1.726 56.609 54.840 0.072 0.000 0.766 356 L CB -0.627 41.441 42.059 0.015 0.000 0.890 356 L HN 0.284 nan 8.230 nan 0.000 0.435 357 F N -0.588 119.372 119.950 0.018 0.000 2.095 357 F HA -0.326 4.201 4.527 0.000 0.000 0.298 357 F C 2.606 178.439 175.800 0.055 0.000 1.104 357 F CA 1.667 59.680 58.000 0.021 0.000 1.232 357 F CB -0.379 38.632 39.000 0.017 0.000 0.987 357 F HN -0.029 nan 8.300 nan 0.000 0.475 358 Y N 1.415 121.888 120.300 0.288 0.000 2.049 358 Y HA -0.314 4.236 4.550 0.000 0.000 0.277 358 Y C 2.433 178.366 175.900 0.054 0.000 1.143 358 Y CA 2.421 60.629 58.100 0.180 0.000 1.115 358 Y CB -0.673 37.862 38.460 0.124 0.000 0.975 358 Y HN -0.031 nan 8.280 nan 0.000 0.487 359 K N -0.810 119.714 120.400 0.206 0.000 2.189 359 K HA -0.188 4.133 4.320 0.000 0.000 0.207 359 K C 1.584 178.141 176.600 -0.072 0.000 1.046 359 K CA 1.477 57.802 56.287 0.063 0.000 0.928 359 K CB -0.564 31.994 32.500 0.097 0.000 0.720 359 K HN 0.723 nan 8.250 nan 0.000 0.458 360 G N -0.220 108.507 108.800 -0.121 0.000 2.336 360 G HA2 -0.158 3.802 3.960 0.000 0.000 0.194 360 G HA3 -0.158 3.802 3.960 0.000 0.000 0.194 360 G C 0.135 174.924 174.900 -0.185 0.000 0.999 360 G CA -0.299 44.687 45.100 -0.190 0.000 0.669 360 G HN 0.101 nan 8.290 nan 0.000 0.482 361 I N 2.705 123.204 120.570 -0.118 0.000 2.849 361 I HA 0.136 4.306 4.170 0.000 0.000 0.288 361 I C 0.475 176.497 176.117 -0.158 0.000 1.156 361 I CA 0.985 62.226 61.300 -0.099 0.000 1.394 361 I CB -0.866 37.110 38.000 -0.040 0.000 1.462 361 I HN 0.212 nan 8.210 nan 0.000 0.587 362 R N 7.658 128.044 120.500 -0.189 0.000 2.538 362 R HA 0.407 4.747 4.340 0.000 0.000 0.292 362 R C -2.649 173.577 176.300 -0.124 0.000 1.008 362 R CA -1.792 54.179 56.100 -0.216 0.000 0.896 362 R CB 2.047 32.097 30.300 -0.416 0.000 1.187 362 R HN 0.272 nan 8.270 nan 0.000 0.440 363 P HA -0.025 nan 4.420 nan 0.000 0.264 363 P C -0.285 177.001 177.300 -0.024 0.000 1.193 363 P CA -0.027 63.053 63.100 -0.033 0.000 0.763 363 P CB 0.876 32.568 31.700 -0.013 0.000 0.810 364 A N 5.130 127.964 122.820 0.024 0.000 3.077 364 A HA 0.212 4.532 4.320 0.000 0.000 0.255 364 A C 0.612 178.182 177.584 -0.023 0.000 1.728 364 A CA -0.371 51.681 52.037 0.025 0.000 1.383 364 A CB -1.399 17.691 19.000 0.151 0.000 1.097 364 A HN 0.508 nan 8.150 nan 0.000 0.634 365 I N 1.105 121.662 120.570 -0.022 0.000 2.395 365 I HA 0.057 4.227 4.170 0.000 0.000 0.289 365 I C 0.551 176.646 176.117 -0.036 0.000 1.023 365 I CA -0.392 60.892 61.300 -0.026 0.000 1.350 365 I CB 0.898 38.903 38.000 0.008 0.000 1.409 365 I HN 0.388 nan 8.210 nan 0.000 0.507 366 N N 6.429 125.092 118.700 -0.062 0.000 2.448 366 N HA 0.016 4.756 4.740 0.000 0.000 0.250 366 N C 0.748 176.299 175.510 0.067 0.000 1.136 366 N CA 0.212 53.260 53.050 -0.004 0.000 0.953 366 N CB 1.193 39.685 38.487 0.008 0.000 1.251 366 N HN 0.531 nan 8.380 nan 0.000 0.502 367 V N 3.969 123.915 119.914 0.053 0.000 2.469 367 V HA -0.137 3.984 4.120 0.000 0.000 0.251 367 V C 1.905 178.040 176.094 0.068 0.000 1.064 367 V CA 2.446 64.780 62.300 0.058 0.000 1.066 367 V CB -0.559 31.294 31.823 0.051 0.000 0.667 367 V HN 0.757 nan 8.190 nan 0.000 0.461 368 G N -1.180 107.665 108.800 0.075 0.000 2.430 368 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 368 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 368 G C 1.429 176.379 174.900 0.084 0.000 1.146 368 G CA 0.679 45.822 45.100 0.070 0.000 0.793 368 G HN 0.510 nan 8.290 nan 0.000 0.537 369 L N 0.639 121.940 121.223 0.129 0.000 2.408 369 L HA 0.182 4.522 4.340 0.000 0.000 0.215 369 L C 0.894 177.843 176.870 0.130 0.000 1.081 369 L CA -0.035 54.893 54.840 0.147 0.000 0.840 369 L CB 0.000 42.231 42.059 0.286 0.000 1.002 369 L HN 0.026 nan 8.230 nan 0.000 0.468 370 S N 0.100 115.885 115.700 0.142 0.000 2.564 370 S HA 0.395 4.865 4.470 0.000 0.000 0.278 370 S C -0.146 174.495 174.600 0.068 0.000 1.333 370 S CA -0.220 58.049 58.200 0.116 0.000 1.048 370 S CB 2.121 65.388 63.200 0.111 0.000 0.900 370 S HN -0.063 nan 8.310 nan 0.000 0.505 371 V N 1.673 121.617 119.914 0.051 0.000 3.012 371 V HA 0.633 4.753 4.120 0.000 0.000 0.307 371 V C -0.609 175.500 176.094 0.025 0.000 1.166 371 V CA -0.658 61.662 62.300 0.033 0.000 0.974 371 V CB 2.520 34.358 31.823 0.024 0.000 1.040 371 V HN 0.808 nan 8.190 nan 0.000 0.428 372 S N 3.659 119.370 115.700 0.020 0.000 2.561 372 S HA 0.599 5.069 4.470 0.000 0.000 0.303 372 S C 0.352 174.958 174.600 0.010 0.000 1.110 372 S CA -0.700 57.508 58.200 0.013 0.000 1.034 372 S CB 1.411 64.618 63.200 0.011 0.000 1.010 372 S HN 0.698 nan 8.310 nan 0.000 0.482 373 R N 2.414 122.918 120.500 0.007 0.000 2.013 373 R HA 0.077 4.417 4.340 0.000 0.000 0.201 373 R C 2.255 178.558 176.300 0.005 0.000 1.312 373 R CA 1.179 57.283 56.100 0.006 0.000 1.076 373 R CB -1.435 28.868 30.300 0.005 0.000 0.817 373 R HN 0.634 nan 8.270 nan 0.000 0.494 374 V N 0.278 120.193 119.914 0.003 0.000 2.236 374 V HA -0.235 3.885 4.120 0.000 0.000 0.255 374 V C 2.186 178.280 176.094 0.000 0.000 1.068 374 V CA 2.276 64.576 62.300 0.001 0.000 1.044 374 V CB -1.921 29.901 31.823 -0.003 0.000 0.653 374 V HN 0.675 nan 8.190 nan 0.000 0.448 375 G N -1.091 107.708 108.800 -0.002 0.000 2.615 375 G HA2 -0.198 3.762 3.960 0.000 0.000 0.213 375 G HA3 -0.198 3.762 3.960 0.000 0.000 0.213 375 G C 1.590 176.491 174.900 0.002 0.000 1.135 375 G CA 1.053 46.151 45.100 -0.003 0.000 0.772 375 G HN 0.670 nan 8.290 nan 0.000 0.542 376 S N 0.437 116.141 115.700 0.005 0.000 2.383 376 S HA -0.030 4.440 4.470 0.000 0.000 0.229 376 S C 2.467 177.073 174.600 0.009 0.000 1.030 376 S CA 1.569 59.774 58.200 0.009 0.000 1.002 376 S CB -0.217 62.989 63.200 0.009 0.000 0.829 376 S HN 0.541 nan 8.310 nan 0.000 0.467 377 A N -0.473 122.352 122.820 0.008 0.000 2.251 377 A HA 0.662 4.982 4.320 0.000 0.000 0.209 377 A C 1.590 179.180 177.584 0.009 0.000 1.187 377 A CA 0.708 52.751 52.037 0.009 0.000 0.823 377 A CB -0.315 18.691 19.000 0.008 0.000 0.846 377 A HN 0.581 nan 8.150 nan 0.000 0.486 378 A N -0.865 121.959 122.820 0.006 0.000 2.423 378 A HA 0.313 4.633 4.320 0.000 0.000 0.246 378 A C 0.754 178.345 177.584 0.011 0.000 1.278 378 A CA -0.156 51.884 52.037 0.005 0.000 0.903 378 A CB -0.227 18.769 19.000 -0.007 0.000 0.997 378 A HN 0.528 nan 8.150 nan 0.000 0.510 379 Q N 1.256 121.065 119.800 0.014 0.000 2.304 379 Q HA 0.306 4.646 4.340 0.000 0.000 0.260 379 Q C 0.545 176.559 176.000 0.024 0.000 0.965 379 Q CA -0.029 55.786 55.803 0.019 0.000 0.898 379 Q CB 0.567 29.316 28.738 0.019 0.000 1.196 379 Q HN 0.435 nan 8.270 nan 0.000 0.402 380 T N 1.665 116.237 114.554 0.030 0.000 2.906 380 T HA -0.028 4.322 4.350 0.000 0.000 0.320 380 T C 0.996 175.712 174.700 0.027 0.000 1.088 380 T CA -0.101 62.017 62.100 0.031 0.000 1.120 380 T CB 0.845 69.736 68.868 0.037 0.000 1.000 380 T HN 0.841 nan 8.240 nan 0.000 0.550 381 R N 3.247 123.761 120.500 0.024 0.000 2.093 381 R HA 0.203 4.543 4.340 0.000 0.000 0.224 381 R C 2.475 178.790 176.300 0.025 0.000 1.101 381 R CA 2.009 58.123 56.100 0.022 0.000 0.979 381 R CB -1.353 28.958 30.300 0.019 0.000 0.877 381 R HN 0.757 nan 8.270 nan 0.000 0.441 382 A N 1.175 124.009 122.820 0.024 0.000 1.884 382 A HA -0.244 4.076 4.320 0.000 0.000 0.219 382 A C 2.241 179.846 177.584 0.036 0.000 1.197 382 A CA 2.278 54.330 52.037 0.025 0.000 0.637 382 A CB -0.769 18.241 19.000 0.017 0.000 0.827 382 A HN 0.531 nan 8.150 nan 0.000 0.450 383 M N -0.363 119.258 119.600 0.035 0.000 2.059 383 M HA -0.126 4.354 4.480 0.000 0.000 0.259 383 M C 1.920 178.243 176.300 0.038 0.000 1.072 383 M CA 2.319 57.643 55.300 0.040 0.000 1.117 383 M CB -0.510 32.112 32.600 0.036 0.000 1.320 383 M HN 0.360 nan 8.290 nan 0.000 0.408 384 K N -0.287 120.132 120.400 0.031 0.000 2.097 384 K HA -0.311 4.009 4.320 0.000 0.000 0.214 384 K C 1.944 178.560 176.600 0.028 0.000 1.052 384 K CA 2.492 58.795 56.287 0.027 0.000 0.932 384 K CB -0.340 32.174 32.500 0.023 0.000 0.716 384 K HN 0.634 nan 8.250 nan 0.000 0.455 385 Q N -0.151 119.669 119.800 0.034 0.000 1.900 385 Q HA -0.210 4.130 4.340 0.000 0.000 0.219 385 Q C 2.212 178.234 176.000 0.037 0.000 1.012 385 Q CA 2.275 58.101 55.803 0.037 0.000 0.876 385 Q CB -0.710 28.059 28.738 0.052 0.000 0.952 385 Q HN 0.399 nan 8.270 nan 0.000 0.419 386 V N -0.825 119.121 119.914 0.054 0.000 2.490 386 V HA -0.162 3.958 4.120 0.000 0.000 0.250 386 V C 2.078 178.188 176.094 0.028 0.000 1.061 386 V CA 1.903 64.233 62.300 0.050 0.000 1.064 386 V CB -0.986 30.893 31.823 0.094 0.000 0.670 386 V HN 0.417 nan 8.190 nan 0.000 0.461 387 A N 1.318 124.157 122.820 0.030 0.000 1.845 387 A HA 0.054 4.375 4.320 0.000 0.000 0.215 387 A C 2.499 180.091 177.584 0.014 0.000 1.195 387 A CA 1.963 54.014 52.037 0.022 0.000 0.616 387 A CB -1.742 17.273 19.000 0.025 0.000 0.832 387 A HN 0.805 nan 8.150 nan 0.000 0.443 388 G N -1.567 107.242 108.800 0.014 0.000 2.485 388 G HA2 -0.224 3.736 3.960 0.000 0.000 0.221 388 G HA3 -0.224 3.736 3.960 0.000 0.000 0.221 388 G C 1.568 176.470 174.900 0.004 0.000 1.115 388 G CA 1.859 46.965 45.100 0.010 0.000 0.751 388 G HN 0.583 nan 8.290 nan 0.000 0.567 389 T N -0.965 113.588 114.554 -0.002 0.000 3.100 389 T HA 0.186 4.536 4.350 0.000 0.000 0.253 389 T C 2.069 176.756 174.700 -0.022 0.000 1.118 389 T CA 0.861 62.953 62.100 -0.015 0.000 1.058 389 T CB -0.172 68.682 68.868 -0.024 0.000 0.953 389 T HN 0.290 nan 8.240 nan 0.000 0.515 390 M N 0.025 119.616 119.600 -0.015 0.000 2.216 390 M HA 0.194 4.674 4.480 0.000 0.000 0.264 390 M C 2.325 178.622 176.300 -0.005 0.000 1.080 390 M CA 1.296 56.585 55.300 -0.019 0.000 1.153 390 M CB -0.155 32.436 32.600 -0.015 0.000 1.356 390 M HN 0.058 nan 8.290 nan 0.000 0.432 391 K N 0.301 120.704 120.400 0.005 0.000 2.173 391 K HA -0.245 4.076 4.320 0.000 0.000 0.207 391 K C 1.831 178.442 176.600 0.018 0.000 1.046 391 K CA 1.522 57.818 56.287 0.015 0.000 0.929 391 K CB -0.210 32.299 32.500 0.016 0.000 0.720 391 K HN 0.305 nan 8.250 nan 0.000 0.453 392 L N 1.417 122.646 121.223 0.009 0.000 2.068 392 L HA -0.059 4.281 4.340 0.000 0.000 0.204 392 L C 1.617 178.495 176.870 0.014 0.000 1.076 392 L CA 1.717 56.563 54.840 0.010 0.000 0.753 392 L CB -0.390 41.670 42.059 0.001 0.000 0.910 392 L HN 0.160 nan 8.230 nan 0.000 0.439 393 E N -0.514 119.688 120.200 0.002 0.000 2.152 393 E HA -0.162 4.188 4.350 0.000 0.000 0.192 393 E C 2.293 178.917 176.600 0.041 0.000 0.983 393 E CA 0.934 57.337 56.400 0.003 0.000 0.818 393 E CB -0.180 29.499 29.700 -0.036 0.000 0.758 393 E HN 0.465 nan 8.360 nan 0.000 0.467 394 L N 0.894 122.140 121.223 0.038 0.000 2.141 394 L HA -0.124 4.216 4.340 0.000 0.000 0.209 394 L C 2.578 179.533 176.870 0.142 0.000 1.094 394 L CA 0.646 55.543 54.840 0.095 0.000 0.763 394 L CB -0.413 41.681 42.059 0.058 0.000 0.908 394 L HN 0.136 nan 8.230 nan 0.000 0.437 395 A N 0.297 123.165 122.820 0.081 0.000 1.851 395 A HA -0.274 4.046 4.320 0.000 0.000 0.216 395 A C 1.986 179.610 177.584 0.067 0.000 1.195 395 A CA 1.704 53.778 52.037 0.063 0.000 0.622 395 A CB -0.613 18.410 19.000 0.038 0.000 0.831 395 A HN 0.538 nan 8.150 nan 0.000 0.444 396 Q N -1.998 117.843 119.800 0.068 0.000 2.431 396 Q HA 0.005 4.346 4.340 0.000 0.000 0.210 396 Q C 1.154 177.219 176.000 0.108 0.000 0.958 396 Q CA 0.682 56.521 55.803 0.060 0.000 0.957 396 Q CB -0.235 28.528 28.738 0.042 0.000 1.007 396 Q HN 0.843 nan 8.270 nan 0.000 0.511 397 Y N 0.340 120.633 120.300 -0.011 0.000 2.503 397 Y HA 0.184 4.734 4.550 0.000 0.000 0.277 397 Y C 1.671 177.568 175.900 -0.005 0.000 1.102 397 Y CA 0.296 58.390 58.100 -0.011 0.000 1.261 397 Y CB 0.403 38.855 38.460 -0.014 0.000 1.096 397 Y HN -0.141 nan 8.280 nan 0.000 0.546 398 R N 0.494 120.928 120.500 -0.110 0.000 2.115 398 R HA -0.095 4.245 4.340 0.000 0.000 0.226 398 R C 2.029 178.216 176.300 -0.188 0.000 1.100 398 R CA 1.531 57.519 56.100 -0.186 0.000 0.980 398 R CB -0.069 30.209 30.300 -0.037 0.000 0.875 398 R HN 0.455 nan 8.270 nan 0.000 0.445 399 E N 0.866 120.994 120.200 -0.121 0.000 2.079 399 E HA -0.085 4.265 4.350 0.000 0.000 0.191 399 E C 1.936 178.469 176.600 -0.110 0.000 0.961 399 E CA 1.206 57.550 56.400 -0.094 0.000 0.823 399 E CB -0.958 28.713 29.700 -0.048 0.000 0.789 399 E HN 0.197 nan 8.360 nan 0.000 0.459 400 V N -0.398 119.459 119.914 -0.095 0.000 3.284 400 V HA 0.137 4.257 4.120 0.000 0.000 0.273 400 V C 1.130 177.149 176.094 -0.125 0.000 1.178 400 V CA 0.610 62.866 62.300 -0.073 0.000 1.177 400 V CB -1.486 30.324 31.823 -0.020 0.000 0.793 400 V HN 0.369 nan 8.190 nan 0.000 0.536 411 D N 1.187 121.587 120.400 -0.000 0.000 2.368 411 D HA 0.485 5.125 4.640 0.000 0.000 0.240 411 D C 1.308 177.607 176.300 -0.002 0.000 1.169 411 D CA 0.333 54.332 54.000 -0.001 0.000 0.906 411 D CB 1.177 41.975 40.800 -0.002 0.000 1.187 411 D HN 0.885 nan 8.370 nan 0.000 0.435 412 A N 2.406 125.224 122.820 -0.004 0.000 1.894 412 A HA -0.215 4.105 4.320 0.000 0.000 0.220 412 A C 2.246 179.826 177.584 -0.007 0.000 1.237 412 A CA 3.174 55.207 52.037 -0.007 0.000 0.660 412 A CB -1.645 17.349 19.000 -0.009 0.000 0.835 412 A HN 0.867 nan 8.150 nan 0.000 0.461 413 A N -1.327 121.489 122.820 -0.006 0.000 1.930 413 A HA 0.040 4.360 4.320 0.000 0.000 0.215 413 A C 2.347 179.932 177.584 0.001 0.000 1.176 413 A CA 2.220 54.253 52.037 -0.007 0.000 0.632 413 A CB -1.121 17.874 19.000 -0.008 0.000 0.819 413 A HN 0.814 nan 8.150 nan 0.000 0.445 414 T N -2.522 112.035 114.554 0.004 0.000 2.985 414 T HA -0.103 4.247 4.350 0.000 0.000 0.266 414 T C 1.856 176.569 174.700 0.021 0.000 1.076 414 T CA 1.282 63.389 62.100 0.012 0.000 1.135 414 T CB -0.235 68.637 68.868 0.007 0.000 0.890 414 T HN 0.524 nan 8.240 nan 0.000 0.480 415 Q N 0.357 120.165 119.800 0.013 0.000 2.311 415 Q HA -0.090 4.251 4.340 0.000 0.000 0.203 415 Q C 2.387 178.396 176.000 0.014 0.000 0.954 415 Q CA 0.888 56.701 55.803 0.017 0.000 0.885 415 Q CB -0.039 28.704 28.738 0.008 0.000 0.963 415 Q HN 0.611 nan 8.270 nan 0.000 0.471 416 Q N 0.675 120.477 119.800 0.004 0.000 1.994 416 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 416 Q C 1.885 177.884 176.000 -0.002 0.000 0.976 416 Q CA 1.409 57.206 55.803 -0.009 0.000 0.828 416 Q CB -0.545 28.181 28.738 -0.020 0.000 0.894 416 Q HN 0.476 nan 8.270 nan 0.000 0.432 417 L N 0.065 121.298 121.223 0.016 0.000 2.137 417 L HA -0.242 4.098 4.340 0.000 0.000 0.213 417 L C 2.274 179.209 176.870 0.108 0.000 1.085 417 L CA 1.071 55.937 54.840 0.043 0.000 0.760 417 L CB -0.382 41.710 42.059 0.055 0.000 0.893 417 L HN 0.361 nan 8.230 nan 0.000 0.434 418 L N -1.659 119.642 121.223 0.131 0.000 1.961 418 L HA -0.229 4.111 4.340 0.000 0.000 0.209 418 L C 2.692 179.593 176.870 0.052 0.000 1.075 418 L CA 1.273 56.245 54.840 0.220 0.000 0.749 418 L CB -0.778 41.375 42.059 0.156 0.000 0.890 418 L HN 0.104 nan 8.230 nan 0.000 0.433 419 S N -0.341 115.364 115.700 0.008 0.000 2.401 419 S HA -0.355 4.115 4.470 0.000 0.000 0.236 419 S C 2.122 176.652 174.600 -0.116 0.000 1.058 419 S CA 2.265 60.436 58.200 -0.047 0.000 1.151 419 S CB -0.332 62.843 63.200 -0.041 0.000 1.049 419 S HN 0.275 nan 8.310 nan 0.000 0.432 420 R N 1.038 121.469 120.500 -0.115 0.000 2.117 420 R HA -0.069 4.271 4.340 0.000 0.000 0.243 420 R C 2.152 178.299 176.300 -0.255 0.000 1.143 420 R CA 2.272 58.278 56.100 -0.156 0.000 0.968 420 R CB -1.348 28.881 30.300 -0.118 0.000 0.863 420 R HN 0.417 nan 8.270 nan 0.000 0.444 421 G N -0.223 108.346 108.800 -0.385 0.000 2.434 421 G HA2 -0.214 3.746 3.960 0.000 0.000 0.214 421 G HA3 -0.214 3.746 3.960 0.000 0.000 0.214 421 G C 1.463 175.835 174.900 -0.880 0.000 1.202 421 G CA 1.248 45.800 45.100 -0.914 0.000 0.788 421 G HN 0.385 nan 8.290 nan 0.000 0.539 422 V N -0.700 118.822 119.914 -0.653 0.000 2.688 422 V HA -0.027 4.093 4.120 0.000 0.000 0.256 422 V C 2.521 178.480 176.094 -0.225 0.000 1.084 422 V CA 2.266 64.371 62.300 -0.325 0.000 1.103 422 V CB -0.547 31.216 31.823 -0.099 0.000 0.688 422 V HN 0.287 nan 8.190 nan 0.000 0.480 423 R N -0.214 120.148 120.500 -0.231 0.000 2.057 423 R HA 0.283 4.623 4.340 0.000 0.000 0.224 423 R C 2.377 178.579 176.300 -0.164 0.000 1.136 423 R CA 1.553 57.551 56.100 -0.170 0.000 0.968 423 R CB -0.474 29.728 30.300 -0.164 0.000 0.863 423 R HN 0.469 nan 8.270 nan 0.000 0.433 424 L N 0.225 121.332 121.223 -0.193 0.000 2.129 424 L HA -0.234 4.106 4.340 0.000 0.000 0.212 424 L C 2.032 178.830 176.870 -0.120 0.000 1.087 424 L CA 1.362 56.113 54.840 -0.148 0.000 0.757 424 L CB -0.620 41.346 42.059 -0.155 0.000 0.896 424 L HN 0.349 nan 8.230 nan 0.000 0.434 425 T N -1.218 113.243 114.554 -0.154 0.000 2.701 425 T HA -0.138 4.212 4.350 0.000 0.000 0.263 425 T C 1.759 176.422 174.700 -0.062 0.000 1.040 425 T CA 0.947 62.990 62.100 -0.095 0.000 1.147 425 T CB -0.115 68.694 68.868 -0.097 0.000 0.865 425 T HN 0.283 nan 8.240 nan 0.000 0.426 426 E N 1.202 121.361 120.200 -0.069 0.000 2.114 426 E HA -0.124 4.226 4.350 0.000 0.000 0.199 426 E C 2.276 178.858 176.600 -0.030 0.000 1.008 426 E CA 0.887 57.261 56.400 -0.044 0.000 0.810 426 E CB -0.539 29.134 29.700 -0.045 0.000 0.739 426 E HN 0.451 nan 8.360 nan 0.000 0.456 427 L N 0.087 121.287 121.223 -0.038 0.000 2.127 427 L HA -0.194 4.146 4.340 0.000 0.000 0.211 427 L C 2.262 179.130 176.870 -0.003 0.000 1.089 427 L CA 0.801 55.633 54.840 -0.013 0.000 0.757 427 L CB -0.215 41.830 42.059 -0.023 0.000 0.899 427 L HN 0.109 nan 8.230 nan 0.000 0.434 428 L N -1.118 120.096 121.223 -0.015 0.000 2.558 428 L HA 0.019 4.359 4.340 0.000 0.000 0.225 428 L C 0.857 177.718 176.870 -0.016 0.000 1.128 428 L CA 0.211 55.046 54.840 -0.009 0.000 0.868 428 L CB -0.278 41.775 42.059 -0.010 0.000 1.006 428 L HN 0.012 nan 8.230 nan 0.000 0.454 429 K N 1.706 122.092 120.400 -0.023 0.000 2.401 429 K HA 0.178 4.498 4.320 0.000 0.000 0.278 429 K C -0.127 176.457 176.600 -0.027 0.000 1.018 429 K CA 0.280 56.545 56.287 -0.037 0.000 0.981 429 K CB 0.632 33.106 32.500 -0.043 0.000 0.933 429 K HN 0.046 nan 8.250 nan 0.000 0.477 430 Q N 0.964 120.739 119.800 -0.041 0.000 2.320 430 Q HA 0.297 4.637 4.340 0.000 0.000 0.272 430 Q C -0.889 175.080 176.000 -0.052 0.000 1.023 430 Q CA -0.609 55.175 55.803 -0.031 0.000 0.855 430 Q CB 1.864 30.591 28.738 -0.019 0.000 1.367 430 Q HN 0.805 nan 8.270 nan 0.000 0.406 431 G N 1.881 110.655 108.800 -0.043 0.000 2.572 431 G HA2 0.150 4.110 3.960 0.000 0.000 0.261 431 G HA3 0.150 4.110 3.960 0.000 0.000 0.261 431 G C -0.550 174.292 174.900 -0.097 0.000 1.197 431 G CA -0.224 44.839 45.100 -0.063 0.000 0.870 431 G HN 0.641 nan 8.290 nan 0.000 0.548 432 Q N -0.865 118.827 119.800 -0.180 0.000 2.373 432 Q HA 0.209 4.549 4.340 0.000 0.000 0.255 432 Q C -0.430 175.401 176.000 -0.280 0.000 0.980 432 Q CA -0.024 55.542 55.803 -0.395 0.000 0.882 432 Q CB 0.228 28.546 28.738 -0.701 0.000 1.249 432 Q HN 0.643 nan 8.270 nan 0.000 0.438 433 Y N -0.261 120.039 120.300 0.002 0.000 4.032 433 Y HA -0.256 4.294 4.550 0.000 0.000 0.230 433 Y C -0.423 175.478 175.900 0.003 0.000 1.202 433 Y CA 0.251 58.350 58.100 -0.002 0.000 1.878 433 Y CB -2.001 36.456 38.460 -0.006 0.000 1.586 433 Y HN 0.396 nan 8.280 nan 0.000 0.673 434 S N -1.069 114.689 115.700 0.098 0.000 2.486 434 S HA 0.318 4.788 4.470 0.000 0.000 0.144 434 S C -2.586 172.041 174.600 0.045 0.000 1.542 434 S CA -0.997 57.244 58.200 0.068 0.000 1.262 434 S CB 1.217 64.446 63.200 0.049 0.000 1.462 434 S HN -0.070 nan 8.310 nan 0.000 0.381 435 P HA 0.208 nan 4.420 nan 0.000 0.269 435 P C -0.459 176.868 177.300 0.044 0.000 1.209 435 P CA 0.059 63.186 63.100 0.046 0.000 0.776 435 P CB 0.393 32.128 31.700 0.058 0.000 0.876 436 M N 1.506 121.130 119.600 0.040 0.000 2.404 436 M HA 0.495 4.975 4.480 0.000 0.000 0.338 436 M C 0.330 176.660 176.300 0.050 0.000 1.150 436 M CA -0.925 54.396 55.300 0.034 0.000 1.016 436 M CB 1.780 34.394 32.600 0.023 0.000 1.672 436 M HN 0.302 nan 8.290 nan 0.000 0.448 437 A N 1.905 124.747 122.820 0.036 0.000 2.531 437 A HA 0.071 4.391 4.320 0.000 0.000 0.236 437 A C 1.033 178.637 177.584 0.033 0.000 1.062 437 A CA -0.234 51.823 52.037 0.034 0.000 0.760 437 A CB -0.076 18.916 19.000 -0.012 0.000 0.995 437 A HN 0.984 nan 8.150 nan 0.000 0.501 438 I N 1.116 121.717 120.570 0.052 0.000 2.248 438 I HA -0.271 3.899 4.170 0.000 0.000 0.248 438 I C 2.395 178.525 176.117 0.021 0.000 1.107 438 I CA 2.581 63.909 61.300 0.046 0.000 1.373 438 I CB -0.176 37.862 38.000 0.064 0.000 1.055 438 I HN 0.853 nan 8.210 nan 0.000 0.418 439 E N 0.170 120.368 120.200 -0.003 0.000 2.076 439 E HA -0.235 4.115 4.350 0.000 0.000 0.190 439 E C 1.888 178.476 176.600 -0.021 0.000 0.979 439 E CA 1.236 57.627 56.400 -0.015 0.000 0.807 439 E CB -0.849 28.828 29.700 -0.037 0.000 0.761 439 E HN 0.620 nan 8.360 nan 0.000 0.454 440 E N 1.100 121.281 120.200 -0.031 0.000 2.147 440 E HA -0.239 4.111 4.350 0.000 0.000 0.199 440 E C 2.282 178.880 176.600 -0.005 0.000 1.005 440 E CA 1.742 58.117 56.400 -0.043 0.000 0.810 440 E CB -0.091 29.582 29.700 -0.044 0.000 0.736 440 E HN 0.398 nan 8.360 nan 0.000 0.460 441 Q N 0.064 119.874 119.800 0.017 0.000 1.990 441 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 441 Q C 2.396 178.432 176.000 0.060 0.000 0.980 441 Q CA 1.139 56.965 55.803 0.039 0.000 0.832 441 Q CB -0.186 28.575 28.738 0.038 0.000 0.897 441 Q HN 0.159 nan 8.270 nan 0.000 0.427 442 V N 0.745 120.691 119.914 0.053 0.000 2.688 442 V HA -0.275 3.845 4.120 0.000 0.000 0.256 442 V C 1.891 178.055 176.094 0.117 0.000 1.084 442 V CA 1.793 64.139 62.300 0.076 0.000 1.103 442 V CB -0.539 31.316 31.823 0.053 0.000 0.688 442 V HN 0.441 nan 8.190 nan 0.000 0.480 443 A N -0.230 122.642 122.820 0.086 0.000 1.841 443 A HA -0.141 4.179 4.320 0.000 0.000 0.214 443 A C 2.411 180.171 177.584 0.294 0.000 1.195 443 A CA 2.062 54.172 52.037 0.122 0.000 0.611 443 A CB -0.970 18.032 19.000 0.004 0.000 0.835 443 A HN 0.831 nan 8.150 nan 0.000 0.443 444 V N -0.281 119.780 119.914 0.245 0.000 2.667 444 V HA -0.128 3.992 4.120 0.000 0.000 0.252 444 V C 2.028 178.245 176.094 0.205 0.000 1.065 444 V CA 1.826 64.312 62.300 0.310 0.000 1.083 444 V CB -0.588 31.370 31.823 0.224 0.000 0.692 444 V HN 0.497 nan 8.190 nan 0.000 0.468 445 I N -0.503 120.162 120.570 0.157 0.000 2.202 445 I HA -0.167 4.003 4.170 0.000 0.000 0.242 445 I C 2.500 178.691 176.117 0.123 0.000 1.091 445 I CA 2.350 63.714 61.300 0.106 0.000 1.368 445 I CB -0.762 37.286 38.000 0.080 0.000 1.058 445 I HN 0.477 nan 8.210 nan 0.000 0.410 446 Y N 2.370 122.706 120.300 0.061 0.000 2.132 446 Y HA -0.400 4.150 4.550 0.000 0.000 0.280 446 Y C 2.578 178.527 175.900 0.082 0.000 1.193 446 Y CA 1.869 60.010 58.100 0.068 0.000 1.157 446 Y CB -0.335 38.178 38.460 0.088 0.000 0.966 446 Y HN 0.155 nan 8.280 nan 0.000 0.511 447 A N -0.169 122.817 122.820 0.276 0.000 1.986 447 A HA -0.157 4.163 4.320 0.000 0.000 0.220 447 A C 2.362 179.943 177.584 -0.005 0.000 1.171 447 A CA 1.952 54.073 52.037 0.140 0.000 0.640 447 A CB -1.523 17.467 19.000 -0.018 0.000 0.811 447 A HN 0.653 nan 8.150 nan 0.000 0.451 448 G N -1.386 107.374 108.800 -0.066 0.000 2.608 448 G HA2 0.162 4.122 3.960 0.000 0.000 0.210 448 G HA3 0.162 4.122 3.960 0.000 0.000 0.210 448 G C 1.272 176.064 174.900 -0.180 0.000 1.139 448 G CA 0.900 45.919 45.100 -0.135 0.000 0.812 448 G HN 0.377 nan 8.290 nan 0.000 0.529 449 V N 0.781 120.587 119.914 -0.179 0.000 3.041 449 V HA 0.066 4.186 4.120 0.000 0.000 0.260 449 V C 2.306 178.228 176.094 -0.287 0.000 1.105 449 V CA 0.799 62.982 62.300 -0.195 0.000 1.125 449 V CB -0.374 31.362 31.823 -0.145 0.000 0.730 449 V HN 0.171 nan 8.190 nan 0.000 0.479 450 R N 0.729 120.973 120.500 -0.427 0.000 2.317 450 R HA 0.266 4.606 4.340 0.000 0.000 0.208 450 R C 1.547 177.448 176.300 -0.665 0.000 0.914 450 R CA 0.653 56.413 56.100 -0.567 0.000 1.060 450 R CB 0.042 29.883 30.300 -0.766 0.000 1.015 450 R HN 0.592 nan 8.270 nan 0.000 0.498 451 G N 1.505 110.021 108.800 -0.473 0.000 2.246 451 G HA2 -0.307 3.653 3.960 0.000 0.000 0.273 451 G HA3 -0.307 3.653 3.960 0.000 0.000 0.273 451 G C 0.280 174.924 174.900 -0.425 0.000 1.055 451 G CA 0.257 45.125 45.100 -0.386 0.000 0.851 451 G HN 0.428 nan 8.290 nan 0.000 0.500 452 Y N -0.733 119.440 120.300 -0.212 0.000 2.475 452 Y HA 0.234 4.784 4.550 0.000 0.000 0.289 452 Y C 2.721 178.453 175.900 -0.281 0.000 1.121 452 Y CA 0.877 58.855 58.100 -0.203 0.000 1.257 452 Y CB 0.069 38.413 38.460 -0.192 0.000 1.026 452 Y HN 0.391 nan 8.280 nan 0.000 0.555 453 L N -0.200 120.892 121.223 -0.218 0.000 2.478 453 L HA -0.133 4.208 4.340 0.000 0.000 0.223 453 L C 1.172 177.920 176.870 -0.203 0.000 1.140 453 L CA 0.670 55.321 54.840 -0.316 0.000 0.842 453 L CB -0.370 41.496 42.059 -0.322 0.000 0.953 453 L HN 0.222 nan 8.230 nan 0.000 0.452 454 D N 0.930 121.233 120.400 -0.161 0.000 2.149 454 D HA -0.173 4.467 4.640 0.000 0.000 0.198 454 D C 1.887 178.137 176.300 -0.083 0.000 0.990 454 D CA 1.357 55.284 54.000 -0.123 0.000 0.839 454 D CB 0.073 40.799 40.800 -0.123 0.000 0.948 454 D HN 0.278 nan 8.370 nan 0.000 0.460 455 K N -0.454 119.907 120.400 -0.064 0.000 2.367 455 K HA 0.192 4.512 4.320 0.000 0.000 0.194 455 K C 0.423 177.017 176.600 -0.010 0.000 1.027 455 K CA -0.182 56.087 56.287 -0.029 0.000 1.075 455 K CB 0.650 33.143 32.500 -0.012 0.000 0.845 455 K HN 0.072 nan 8.250 nan 0.000 0.529 456 L N 3.149 124.357 121.223 -0.025 0.000 2.416 456 L HA 0.019 4.359 4.340 0.000 0.000 0.272 456 L C 0.626 177.500 176.870 0.006 0.000 1.161 456 L CA -0.239 54.609 54.840 0.014 0.000 0.845 456 L CB 0.383 42.425 42.059 -0.028 0.000 1.119 456 L HN 0.272 nan 8.230 nan 0.000 0.464 457 E N 3.682 123.902 120.200 0.034 0.000 2.383 457 E HA 0.100 4.450 4.350 0.000 0.000 0.264 457 E C -2.163 174.452 176.600 0.025 0.000 1.050 457 E CA -1.648 54.765 56.400 0.021 0.000 0.896 457 E CB 0.584 30.298 29.700 0.024 0.000 0.982 457 E HN 0.358 nan 8.360 nan 0.000 0.424 458 P HA -0.188 nan 4.420 nan 0.000 0.218 458 P C 1.378 178.691 177.300 0.022 0.000 1.149 458 P CA 1.546 64.645 63.100 -0.002 0.000 0.817 458 P CB 0.042 31.734 31.700 -0.013 0.000 0.785 459 S N 0.172 115.890 115.700 0.029 0.000 2.402 459 S HA -0.210 4.260 4.470 0.000 0.000 0.233 459 S C 1.698 176.341 174.600 0.072 0.000 1.030 459 S CA 1.365 59.588 58.200 0.038 0.000 1.003 459 S CB -1.035 62.184 63.200 0.032 0.000 0.813 459 S HN 0.248 nan 8.310 nan 0.000 0.477 460 K N 0.225 120.686 120.400 0.103 0.000 2.400 460 K HA 0.302 4.622 4.320 0.000 0.000 0.194 460 K C 1.710 178.447 176.600 0.228 0.000 1.033 460 K CA 0.084 56.487 56.287 0.194 0.000 1.021 460 K CB -0.093 32.555 32.500 0.247 0.000 0.808 460 K HN 0.288 nan 8.250 nan 0.000 0.505 461 I N 2.043 122.683 120.570 0.117 0.000 2.151 461 I HA -0.289 3.881 4.170 0.000 0.000 0.243 461 I C 2.272 178.470 176.117 0.135 0.000 1.080 461 I CA 1.988 63.329 61.300 0.067 0.000 1.339 461 I CB -1.322 36.670 38.000 -0.013 0.000 1.039 461 I HN 0.305 nan 8.210 nan 0.000 0.409 462 T N -1.253 113.370 114.554 0.116 0.000 2.904 462 T HA -0.173 4.177 4.350 0.000 0.000 0.267 462 T C 1.867 176.661 174.700 0.158 0.000 1.059 462 T CA 0.982 63.151 62.100 0.115 0.000 1.137 462 T CB -0.223 68.685 68.868 0.066 0.000 0.879 462 T HN 0.267 nan 8.240 nan 0.000 0.467 463 K N 0.734 121.258 120.400 0.206 0.000 1.987 463 K HA -0.163 4.157 4.320 0.000 0.000 0.216 463 K C 2.009 178.783 176.600 0.291 0.000 1.051 463 K CA 1.717 58.166 56.287 0.270 0.000 0.942 463 K CB -0.557 32.165 32.500 0.370 0.000 0.722 463 K HN 0.327 nan 8.250 nan 0.000 0.444 464 F N 2.057 122.076 119.950 0.115 0.000 2.087 464 F HA -0.289 4.238 4.527 0.000 0.000 0.299 464 F C 2.401 178.143 175.800 -0.097 0.000 1.100 464 F CA 2.166 59.990 58.000 -0.293 0.000 1.226 464 F CB -0.194 38.512 39.000 -0.489 0.000 0.983 464 F HN 0.281 nan 8.300 nan 0.000 0.479 465 E N 0.430 120.821 120.200 0.318 0.000 2.051 465 E HA -0.255 4.095 4.350 0.000 0.000 0.192 465 E C 1.920 178.566 176.600 0.078 0.000 0.991 465 E CA 1.731 58.288 56.400 0.262 0.000 0.799 465 E CB -0.499 29.325 29.700 0.206 0.000 0.748 465 E HN 0.643 nan 8.360 nan 0.000 0.449 466 N N -0.090 118.654 118.700 0.072 0.000 2.188 466 N HA -0.135 4.605 4.740 0.000 0.000 0.184 466 N C 1.857 177.379 175.510 0.020 0.000 1.018 466 N CA 0.772 53.847 53.050 0.043 0.000 0.858 466 N CB -0.060 38.465 38.487 0.063 0.000 0.989 466 N HN 0.149 nan 8.380 nan 0.000 0.426 467 A N 1.203 124.046 122.820 0.039 0.000 1.841 467 A HA -0.149 4.171 4.320 0.000 0.000 0.214 467 A C 1.947 179.508 177.584 -0.039 0.000 1.195 467 A CA 0.942 53.045 52.037 0.109 0.000 0.611 467 A CB -1.004 18.174 19.000 0.295 0.000 0.835 467 A HN 0.366 nan 8.150 nan 0.000 0.443 468 F N 0.499 120.080 119.950 -0.615 0.000 2.120 468 F HA -0.192 4.335 4.527 0.000 0.000 0.300 468 F C 1.814 177.349 175.800 -0.441 0.000 1.095 468 F CA 1.832 59.175 58.000 -1.095 0.000 1.249 468 F CB -0.378 37.797 39.000 -1.375 0.000 0.995 468 F HN 0.212 nan 8.300 nan 0.000 0.480 469 L N 0.625 121.595 121.223 -0.422 0.000 1.988 469 L HA -0.106 4.234 4.340 0.000 0.000 0.207 469 L C 2.724 179.421 176.870 -0.288 0.000 1.071 469 L CA 2.383 56.985 54.840 -0.396 0.000 0.744 469 L CB -1.398 40.569 42.059 -0.154 0.000 0.893 469 L HN 0.297 nan 8.230 nan 0.000 0.433 470 S N -1.686 113.928 115.700 -0.143 0.000 2.419 470 S HA -0.290 4.180 4.470 0.000 0.000 0.235 470 S C 2.117 176.689 174.600 -0.046 0.000 1.019 470 S CA 1.253 59.410 58.200 -0.071 0.000 0.982 470 S CB -1.151 62.045 63.200 -0.007 0.000 0.789 470 S HN 0.757 nan 8.310 nan 0.000 0.490 471 H N 1.461 120.439 119.070 -0.153 0.000 2.261 471 H HA -0.064 4.492 4.556 0.000 0.000 0.301 471 H C 2.515 177.773 175.328 -0.116 0.000 1.067 471 H CA 2.142 58.144 56.048 -0.078 0.000 1.297 471 H CB -0.411 29.372 29.762 0.035 0.000 1.377 471 H HN 0.398 nan 8.280 nan 0.000 0.492 472 V N 1.002 120.613 119.914 -0.505 0.000 2.453 472 V HA -0.215 3.905 4.120 0.000 0.000 0.252 472 V C 2.424 178.349 176.094 -0.282 0.000 1.068 472 V CA 1.898 63.931 62.300 -0.445 0.000 1.070 472 V CB -0.899 30.587 31.823 -0.561 0.000 0.664 472 V HN 0.421 nan 8.190 nan 0.000 0.461 473 I N 0.975 121.392 120.570 -0.254 0.000 2.226 473 I HA -0.182 3.988 4.170 0.000 0.000 0.245 473 I C 2.896 178.930 176.117 -0.138 0.000 1.100 473 I CA 1.972 63.173 61.300 -0.165 0.000 1.374 473 I CB -0.813 37.111 38.000 -0.128 0.000 1.057 473 I HN 0.561 nan 8.210 nan 0.000 0.413 474 S N 0.546 116.164 115.700 -0.136 0.000 2.335 474 S HA -0.221 4.249 4.470 0.000 0.000 0.216 474 S C 1.996 176.504 174.600 -0.152 0.000 1.032 474 S CA 1.515 59.650 58.200 -0.109 0.000 1.000 474 S CB -0.129 63.036 63.200 -0.058 0.000 0.928 474 S HN 0.435 nan 8.310 nan 0.000 0.434 475 Q N -0.463 119.191 119.800 -0.243 0.000 1.990 475 Q HA 0.030 4.370 4.340 0.000 0.000 0.195 475 Q C 1.081 176.845 176.000 -0.394 0.000 0.977 475 Q CA 1.173 56.773 55.803 -0.339 0.000 0.828 475 Q CB -0.252 28.210 28.738 -0.459 0.000 0.896 475 Q HN 0.718 nan 8.270 nan 0.000 0.447 476 H N 1.223 120.136 119.070 -0.261 0.000 2.933 476 H HA 0.035 4.591 4.556 0.000 0.000 0.306 476 H C 1.067 176.299 175.328 -0.161 0.000 1.142 476 H CA -0.048 55.884 56.048 -0.193 0.000 1.193 476 H CB 0.006 29.643 29.762 -0.209 0.000 1.330 476 H HN 0.189 nan 8.280 nan 0.000 0.585 477 Q N 0.412 120.158 119.800 -0.090 0.000 2.376 477 Q HA -0.183 4.157 4.340 0.000 0.000 0.211 477 Q C 2.237 178.203 176.000 -0.058 0.000 0.986 477 Q CA 0.956 56.712 55.803 -0.078 0.000 0.886 477 Q CB -0.055 28.633 28.738 -0.083 0.000 0.927 477 Q HN 0.706 nan 8.270 nan 0.000 0.457 478 A N 1.008 123.800 122.820 -0.047 0.000 1.834 478 A HA -0.200 4.120 4.320 0.000 0.000 0.216 478 A C 2.144 179.715 177.584 -0.022 0.000 1.203 478 A CA 1.311 53.331 52.037 -0.030 0.000 0.621 478 A CB -1.023 17.968 19.000 -0.015 0.000 0.841 478 A HN 0.387 nan 8.150 nan 0.000 0.446 479 L N -0.518 120.704 121.223 -0.001 0.000 2.013 479 L HA -0.235 4.105 4.340 0.000 0.000 0.212 479 L C 2.667 179.503 176.870 -0.057 0.000 1.073 479 L CA 1.677 56.497 54.840 -0.033 0.000 0.753 479 L CB -0.417 41.610 42.059 -0.054 0.000 0.890 479 L HN 0.484 nan 8.230 nan 0.000 0.432 480 L N -0.918 120.267 121.223 -0.063 0.000 1.943 480 L HA -0.189 4.151 4.340 0.000 0.000 0.215 480 L C 2.648 179.481 176.870 -0.062 0.000 1.074 480 L CA 1.599 56.395 54.840 -0.072 0.000 0.759 480 L CB -1.580 40.429 42.059 -0.083 0.000 0.888 480 L HN 0.359 nan 8.230 nan 0.000 0.433 481 G N -0.094 108.670 108.800 -0.060 0.000 2.596 481 G HA2 -0.393 3.567 3.960 0.000 0.000 0.223 481 G HA3 -0.393 3.567 3.960 0.000 0.000 0.223 481 G C 1.667 176.538 174.900 -0.049 0.000 1.120 481 G CA 1.593 46.658 45.100 -0.057 0.000 0.752 481 G HN 0.215 nan 8.290 nan 0.000 0.596 482 K N 0.217 120.591 120.400 -0.044 0.000 2.076 482 K HA 0.215 4.535 4.320 0.000 0.000 0.204 482 K C 2.453 179.031 176.600 -0.036 0.000 1.051 482 K CA 0.524 56.789 56.287 -0.037 0.000 0.949 482 K CB -0.357 32.124 32.500 -0.032 0.000 0.726 482 K HN 0.385 nan 8.250 nan 0.000 0.443 483 I N 0.731 121.275 120.570 -0.043 0.000 2.286 483 I HA -0.282 3.888 4.170 0.000 0.000 0.248 483 I C 2.541 178.640 176.117 -0.031 0.000 1.115 483 I CA 1.170 62.447 61.300 -0.037 0.000 1.392 483 I CB -0.267 37.705 38.000 -0.046 0.000 1.065 483 I HN 0.229 nan 8.210 nan 0.000 0.418 484 R N 0.561 121.038 120.500 -0.039 0.000 2.081 484 R HA -0.155 4.185 4.340 0.000 0.000 0.235 484 R C 2.156 178.435 176.300 -0.036 0.000 1.131 484 R CA 2.031 58.105 56.100 -0.042 0.000 0.960 484 R CB -0.366 29.896 30.300 -0.063 0.000 0.856 484 R HN 0.208 nan 8.270 nan 0.000 0.436 485 T N 1.405 115.938 114.554 -0.035 0.000 2.668 485 T HA -0.084 4.266 4.350 0.000 0.000 0.258 485 T C 0.940 175.629 174.700 -0.019 0.000 1.051 485 T CA 1.562 63.645 62.100 -0.029 0.000 1.155 485 T CB -0.369 68.481 68.868 -0.030 0.000 0.864 485 T HN 0.357 nan 8.240 nan 0.000 0.413 486 D N 1.000 121.390 120.400 -0.017 0.000 2.411 486 D HA 0.044 4.684 4.640 0.000 0.000 0.226 486 D C 1.399 177.695 176.300 -0.005 0.000 0.988 486 D CA 0.670 54.664 54.000 -0.010 0.000 0.938 486 D CB -0.937 39.857 40.800 -0.009 0.000 0.883 486 D HN 0.537 nan 8.370 nan 0.000 0.525 487 G N 1.372 110.167 108.800 -0.008 0.000 2.441 487 G HA2 -0.328 3.632 3.960 0.000 0.000 0.298 487 G HA3 -0.328 3.632 3.960 0.000 0.000 0.298 487 G C 0.181 175.083 174.900 0.005 0.000 0.949 487 G CA 1.171 46.269 45.100 -0.002 0.000 1.072 487 G HN 0.543 nan 8.290 nan 0.000 0.512 488 K N -0.878 119.524 120.400 0.003 0.000 2.740 488 K HA 0.231 4.551 4.320 0.000 0.000 0.279 488 K C -0.991 175.612 176.600 0.005 0.000 1.038 488 K CA -1.105 55.188 56.287 0.010 0.000 0.887 488 K CB 0.556 33.062 32.500 0.010 0.000 1.411 488 K HN 0.070 nan 8.250 nan 0.000 0.381 489 I N 3.834 124.414 120.570 0.017 0.000 2.278 489 I HA 0.025 4.195 4.170 0.000 0.000 0.296 489 I C 0.685 176.810 176.117 0.013 0.000 1.121 489 I CA -0.072 61.233 61.300 0.008 0.000 1.267 489 I CB 0.973 38.993 38.000 0.034 0.000 1.447 489 I HN 0.599 nan 8.210 nan 0.000 0.509 490 S N 4.398 120.097 115.700 -0.002 0.000 2.573 490 S HA -0.042 4.428 4.470 0.000 0.000 0.277 490 S C 1.313 175.918 174.600 0.008 0.000 1.346 490 S CA -0.081 58.121 58.200 0.002 0.000 1.034 490 S CB 1.011 64.208 63.200 -0.006 0.000 0.879 490 S HN 0.733 nan 8.310 nan 0.000 0.528 491 E N 1.411 121.620 120.200 0.015 0.000 2.130 491 E HA -0.219 4.131 4.350 0.000 0.000 0.196 491 E C 1.832 178.442 176.600 0.017 0.000 0.998 491 E CA 1.796 58.210 56.400 0.022 0.000 0.806 491 E CB -0.099 29.613 29.700 0.021 0.000 0.738 491 E HN 0.875 nan 8.360 nan 0.000 0.459 492 E N -0.349 119.855 120.200 0.006 0.000 2.001 492 E HA -0.166 4.184 4.350 0.000 0.000 0.193 492 E C 2.109 178.700 176.600 -0.014 0.000 0.994 492 E CA 1.273 57.674 56.400 0.000 0.000 0.815 492 E CB -0.065 29.634 29.700 -0.002 0.000 0.770 492 E HN 0.071 nan 8.360 nan 0.000 0.453 493 S N 1.088 116.772 115.700 -0.027 0.000 2.406 493 S HA -0.314 4.156 4.470 0.000 0.000 0.242 493 S C 1.664 176.208 174.600 -0.094 0.000 1.079 493 S CA 1.843 60.006 58.200 -0.061 0.000 1.133 493 S CB -0.734 62.429 63.200 -0.061 0.000 1.005 493 S HN 0.503 nan 8.310 nan 0.000 0.443 494 D N 1.056 121.421 120.400 -0.058 0.000 2.104 494 D HA -0.129 4.511 4.640 0.000 0.000 0.194 494 D C 2.027 178.320 176.300 -0.012 0.000 0.994 494 D CA 1.600 55.573 54.000 -0.046 0.000 0.830 494 D CB -0.308 40.542 40.800 0.082 0.000 0.959 494 D HN 0.401 nan 8.370 nan 0.000 0.452 495 A N 0.418 123.249 122.820 0.018 0.000 2.015 495 A HA -0.120 4.200 4.320 0.000 0.000 0.219 495 A C 2.168 179.755 177.584 0.005 0.000 1.163 495 A CA 1.793 53.852 52.037 0.037 0.000 0.646 495 A CB -0.434 18.588 19.000 0.037 0.000 0.806 495 A HN 0.286 nan 8.150 nan 0.000 0.448 496 K N -0.311 120.072 120.400 -0.028 0.000 1.985 496 K HA -0.083 4.237 4.320 0.000 0.000 0.210 496 K C 1.764 178.307 176.600 -0.096 0.000 1.047 496 K CA 1.553 57.813 56.287 -0.045 0.000 0.932 496 K CB -0.532 31.939 32.500 -0.049 0.000 0.716 496 K HN 0.247 nan 8.250 nan 0.000 0.439 497 L N 1.727 122.852 121.223 -0.163 0.000 2.081 497 L HA -0.208 4.132 4.340 0.000 0.000 0.212 497 L C 2.317 179.097 176.870 -0.150 0.000 1.080 497 L CA 2.072 56.763 54.840 -0.247 0.000 0.754 497 L CB -0.568 41.181 42.059 -0.516 0.000 0.893 497 L HN 0.348 nan 8.230 nan 0.000 0.433 498 K N -0.963 119.418 120.400 -0.032 0.000 2.032 498 K HA -0.226 4.094 4.320 0.000 0.000 0.209 498 K C 1.937 178.511 176.600 -0.044 0.000 1.048 498 K CA 1.747 58.080 56.287 0.076 0.000 0.927 498 K CB -0.184 32.421 32.500 0.176 0.000 0.712 498 K HN 0.290 nan 8.250 nan 0.000 0.441 499 E N 1.071 121.259 120.200 -0.020 0.000 2.047 499 E HA -0.150 4.200 4.350 0.000 0.000 0.191 499 E C 2.162 178.755 176.600 -0.012 0.000 0.987 499 E CA 1.315 57.711 56.400 -0.006 0.000 0.799 499 E CB -0.307 29.404 29.700 0.018 0.000 0.752 499 E HN 0.434 nan 8.360 nan 0.000 0.449 500 I N 0.623 121.172 120.570 -0.035 0.000 2.077 500 I HA -0.348 3.822 4.170 0.000 0.000 0.231 500 I C 2.517 178.673 176.117 0.065 0.000 1.011 500 I CA 1.366 62.670 61.300 0.008 0.000 1.304 500 I CB -0.996 36.923 38.000 -0.135 0.000 1.019 500 I HN -0.050 nan 8.210 nan 0.000 0.388 501 V N 0.947 120.827 119.914 -0.056 0.000 2.370 501 V HA -0.333 3.787 4.120 0.000 0.000 0.252 501 V C 2.535 178.505 176.094 -0.207 0.000 1.068 501 V CA 2.724 64.864 62.300 -0.266 0.000 1.061 501 V CB -0.892 30.565 31.823 -0.611 0.000 0.656 501 V HN 0.592 nan 8.190 nan 0.000 0.455 502 T N -0.181 114.241 114.554 -0.220 0.000 2.643 502 T HA -0.208 4.142 4.350 0.000 0.000 0.264 502 T C 1.516 176.242 174.700 0.043 0.000 1.045 502 T CA 1.998 64.045 62.100 -0.089 0.000 1.155 502 T CB -0.541 68.308 68.868 -0.032 0.000 0.863 502 T HN 0.632 nan 8.240 nan 0.000 0.420 503 N N 0.096 118.834 118.700 0.064 0.000 2.550 503 N HA 0.080 4.821 4.740 0.000 0.000 0.186 503 N C 1.322 176.896 175.510 0.107 0.000 1.110 503 N CA 0.229 53.327 53.050 0.079 0.000 0.912 503 N CB -0.123 38.408 38.487 0.074 0.000 0.968 503 N HN 0.299 nan 8.380 nan 0.000 0.448 504 F N 0.879 120.831 119.950 0.003 0.000 2.220 504 F HA 0.077 4.604 4.527 0.000 0.000 0.290 504 F C 1.974 177.813 175.800 0.066 0.000 1.080 504 F CA 0.272 58.269 58.000 -0.006 0.000 1.318 504 F CB -0.134 38.856 39.000 -0.018 0.000 1.063 504 F HN -0.111 nan 8.300 nan 0.000 0.498 505 L N 0.958 122.414 121.223 0.388 0.000 2.013 505 L HA -0.200 4.140 4.340 0.000 0.000 0.212 505 L C 2.474 179.497 176.870 0.256 0.000 1.073 505 L CA 2.271 57.341 54.840 0.383 0.000 0.753 505 L CB -1.083 41.134 42.059 0.264 0.000 0.890 505 L HN 0.207 nan 8.230 nan 0.000 0.432 506 A N -1.101 121.807 122.820 0.145 0.000 1.969 506 A HA -0.015 4.305 4.320 0.000 0.000 0.218 506 A C 2.155 179.770 177.584 0.052 0.000 1.169 506 A CA 1.259 53.352 52.037 0.093 0.000 0.635 506 A CB -1.276 17.763 19.000 0.064 0.000 0.810 506 A HN 0.523 nan 8.150 nan 0.000 0.445 507 G N -1.976 106.828 108.800 0.007 0.000 2.920 507 G HA2 0.219 4.179 3.960 0.000 0.000 0.208 507 G HA3 0.219 4.179 3.960 0.000 0.000 0.208 507 G C 0.164 175.032 174.900 -0.053 0.000 1.159 507 G CA -0.212 44.848 45.100 -0.066 0.000 0.784 507 G HN 0.312 nan 8.290 nan 0.000 0.535 508 F N 1.096 120.969 119.950 -0.127 0.000 2.410 508 F HA 0.613 5.140 4.527 0.000 0.000 0.348 508 F C -0.093 175.699 175.800 -0.013 0.000 1.106 508 F CA -1.439 56.518 58.000 -0.071 0.000 1.163 508 F CB 1.600 40.667 39.000 0.112 0.000 1.129 508 F HN -0.040 nan 8.300 nan 0.000 0.516 509 E N 3.610 123.464 120.200 -0.577 0.000 2.314 509 E HA 0.687 5.037 4.350 0.000 0.000 0.272 509 E C -1.268 175.006 176.600 -0.544 0.000 0.884 509 E CA -0.733 55.425 56.400 -0.404 0.000 0.753 509 E CB 1.841 31.389 29.700 -0.254 0.000 1.213 509 E HN 0.737 nan 8.360 nan 0.000 0.432 510 A N 0.000 122.633 122.820 -0.311 0.000 2.254 510 A HA 0.000 4.320 4.320 0.000 0.000 0.244 510 A CA 0.000 51.900 52.037 -0.228 0.000 0.836 510 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 510 A HN 0.000 nan 8.150 nan 0.000 0.486