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 2wl5_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLXGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGNPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.215 63.200 0.024 0.000 0.593 5 I N 3.366 123.947 120.570 0.017 0.000 2.377 5 I HA 0.558 4.747 4.170 0.031 0.000 0.293 5 I C -0.201 175.920 176.117 0.008 0.000 0.987 5 I CA -0.688 60.618 61.300 0.010 0.000 1.185 5 I CB 1.592 39.595 38.000 0.005 0.000 1.341 5 I HN 0.349 nan 8.210 nan 0.000 0.455 6 V N 4.358 124.273 119.914 0.003 0.000 2.994 6 V HA 0.646 4.784 4.120 0.031 0.000 0.318 6 V C -0.179 175.908 176.094 -0.012 0.000 1.085 6 V CA -0.832 61.468 62.300 -0.001 0.000 0.998 6 V CB 1.913 33.736 31.823 0.000 0.000 1.063 6 V HN 0.471 nan 8.190 nan 0.000 0.447 7 I N 2.862 123.420 120.570 -0.020 0.000 2.287 7 I HA 0.440 4.629 4.170 0.031 0.000 0.290 7 I C 1.447 177.542 176.117 -0.037 0.000 1.069 7 I CA 0.002 61.283 61.300 -0.032 0.000 1.237 7 I CB 1.260 39.233 38.000 -0.045 0.000 1.418 7 I HN 0.898 nan 8.210 nan 0.000 0.481 8 A N 4.826 127.632 122.820 -0.024 0.000 1.930 8 A HA -0.002 4.336 4.320 0.031 0.000 0.217 8 A C 1.042 178.614 177.584 -0.021 0.000 1.175 8 A CA 1.457 53.484 52.037 -0.018 0.000 0.627 8 A CB -0.110 18.886 19.000 -0.006 0.000 0.815 8 A HN 0.706 nan 8.150 nan 0.000 0.443 9 S N -3.751 111.939 115.700 -0.016 0.000 2.615 9 S HA 0.770 5.259 4.470 0.031 0.000 0.269 9 S C -0.726 173.886 174.600 0.019 0.000 1.161 9 S CA -0.161 58.042 58.200 0.005 0.000 0.817 9 S CB 1.194 64.422 63.200 0.046 0.000 1.131 9 S HN 1.705 nan 8.310 nan 0.000 0.467 10 A N -0.026 122.854 122.820 0.099 0.000 2.606 10 A HA 1.034 5.372 4.320 0.031 0.000 0.293 10 A C -0.811 176.959 177.584 0.309 0.000 1.082 10 A CA -0.461 51.672 52.037 0.160 0.000 0.685 10 A CB 0.970 20.034 19.000 0.107 0.000 1.284 10 A HN 2.382 nan 8.150 nan 0.000 0.408 11 A N 0.564 123.507 122.820 0.203 0.000 2.604 11 A HA 0.893 5.232 4.320 0.031 0.000 0.295 11 A C -0.721 176.914 177.584 0.086 0.000 1.067 11 A CA -0.291 51.830 52.037 0.140 0.000 0.683 11 A CB 1.279 20.330 19.000 0.084 0.000 1.281 11 A HN 1.818 nan 8.150 nan 0.000 0.407 12 R N -0.373 120.156 120.500 0.049 0.000 2.808 12 R HA 0.804 5.163 4.340 0.031 0.000 0.272 12 R C -0.251 176.056 176.300 0.012 0.000 0.995 12 R CA -0.135 55.978 56.100 0.022 0.000 0.917 12 R CB 1.208 31.523 30.300 0.024 0.000 1.217 12 R HN 0.851 nan 8.270 nan 0.000 0.471 13 T N -0.748 113.800 114.554 -0.009 0.000 2.868 13 T HA 0.511 4.880 4.350 0.031 0.000 0.292 13 T C 0.874 175.612 174.700 0.062 0.000 1.028 13 T CA -0.348 61.765 62.100 0.022 0.000 1.059 13 T CB 0.983 69.794 68.868 -0.095 0.000 0.991 13 T HN 0.779 nan 8.240 nan 0.000 0.531 14 A N 1.317 124.213 122.820 0.127 0.000 2.536 14 A HA 0.443 4.782 4.320 0.031 0.000 0.234 14 A C 0.318 177.988 177.584 0.143 0.000 1.076 14 A CA -0.556 51.536 52.037 0.091 0.000 0.769 14 A CB -0.244 18.816 19.000 0.100 0.000 1.020 14 A HN 0.872 nan 8.150 nan 0.000 0.508 15 V N 1.687 121.621 119.914 0.033 0.000 2.383 15 V HA 0.520 4.658 4.120 0.031 0.000 0.275 15 V C 1.059 177.138 176.094 -0.025 0.000 1.036 15 V CA 0.137 62.460 62.300 0.038 0.000 0.889 15 V CB 0.968 32.772 31.823 -0.033 0.000 0.985 15 V HN 1.144 nan 8.190 nan 0.000 0.459 16 G N 3.336 112.114 108.800 -0.036 0.000 2.448 16 G HA2 0.457 4.436 3.960 0.031 0.000 0.285 16 G HA3 0.457 4.436 3.960 0.031 0.000 0.285 16 G C 0.015 174.841 174.900 -0.123 0.000 1.176 16 G CA -0.294 44.653 45.100 -0.256 0.000 0.852 16 G HN 0.644 nan 8.290 nan 0.000 0.530 17 S N -0.200 115.439 115.700 -0.102 0.000 2.603 17 S HA 0.251 4.740 4.470 0.031 0.000 0.268 17 S C -0.123 174.494 174.600 0.028 0.000 1.317 17 S CA -0.390 57.794 58.200 -0.027 0.000 1.012 17 S CB 0.760 64.014 63.200 0.090 0.000 0.926 17 S HN 0.419 nan 8.310 nan 0.000 0.539 18 F N 3.445 123.327 119.950 -0.114 0.000 2.590 18 F HA 0.035 4.579 4.527 0.029 0.000 0.389 18 F C 1.096 176.877 175.800 -0.030 0.000 1.049 18 F CA -0.291 57.670 58.000 -0.066 0.000 1.199 18 F CB -0.709 38.258 39.000 -0.054 0.000 1.058 18 F HN 0.615 nan 8.300 nan 0.000 0.556 19 N N 2.863 121.312 118.700 -0.420 0.000 2.721 19 N HA -0.208 4.550 4.740 0.031 0.000 0.249 19 N C 0.435 175.850 175.510 -0.157 0.000 1.072 19 N CA 0.875 53.723 53.050 -0.336 0.000 0.710 19 N CB -1.324 36.904 38.487 -0.432 0.000 0.993 19 N HN 0.808 nan 8.380 nan 0.000 0.547 20 G N -0.083 108.648 108.800 -0.116 0.000 3.365 20 G HA2 0.561 4.539 3.960 0.031 0.000 0.185 20 G HA3 0.561 4.539 3.960 0.031 0.000 0.185 20 G C 1.145 175.954 174.900 -0.152 0.000 1.565 20 G CA 0.510 45.542 45.100 -0.113 0.000 0.984 20 G HN 0.286 nan 8.290 nan 0.000 0.604 21 A N -0.517 122.136 122.820 -0.279 0.000 1.940 21 A HA 0.085 4.424 4.320 0.031 0.000 0.219 21 A C 1.533 178.976 177.584 -0.236 0.000 1.176 21 A CA 1.468 53.285 52.037 -0.368 0.000 0.631 21 A CB -0.500 18.096 19.000 -0.673 0.000 0.814 21 A HN 0.348 nan 8.150 nan 0.000 0.446 22 F N -0.707 119.215 119.950 -0.048 0.000 2.750 22 F HA 0.507 5.056 4.527 0.037 0.000 0.297 22 F C 1.933 177.686 175.800 -0.077 0.000 1.138 22 F CA -0.838 57.114 58.000 -0.079 0.000 1.346 22 F CB -0.989 37.911 39.000 -0.166 0.000 0.965 22 F HN 0.218 nan 8.300 nan 0.000 0.514 23 A N 0.466 123.313 122.820 0.045 0.000 1.986 23 A HA -0.202 4.137 4.320 0.031 0.000 0.220 23 A C 1.782 179.362 177.584 -0.007 0.000 1.171 23 A CA 1.825 53.846 52.037 -0.027 0.000 0.640 23 A CB -0.359 18.601 19.000 -0.068 0.000 0.811 23 A HN 0.379 nan 8.150 nan 0.000 0.451 24 N N -0.464 118.254 118.700 0.031 0.000 2.351 24 N HA 0.087 4.846 4.740 0.031 0.000 0.254 24 N C -0.961 174.571 175.510 0.037 0.000 1.241 24 N CA 0.134 53.200 53.050 0.026 0.000 0.883 24 N CB 0.870 39.370 38.487 0.023 0.000 1.202 24 N HN 0.205 nan 8.380 nan 0.000 0.512 25 T N 2.410 116.987 114.554 0.037 0.000 2.756 25 T HA 0.344 4.712 4.350 0.031 0.000 0.290 25 T C -2.529 172.112 174.700 -0.098 0.000 0.985 25 T CA -1.345 60.744 62.100 -0.018 0.000 0.955 25 T CB 2.090 70.926 68.868 -0.055 0.000 0.930 25 T HN -0.058 nan 8.240 nan 0.000 0.451 26 P HA 0.151 nan 4.420 nan 0.000 0.266 26 P C 0.686 177.861 177.300 -0.209 0.000 1.195 26 P CA -0.163 62.867 63.100 -0.116 0.000 0.768 26 P CB 0.490 32.107 31.700 -0.139 0.000 0.838 27 A N 3.686 126.440 122.820 -0.110 0.000 1.948 27 A HA -0.260 4.079 4.320 0.031 0.000 0.220 27 A C 1.933 179.432 177.584 -0.141 0.000 1.177 27 A CA 1.957 53.916 52.037 -0.130 0.000 0.636 27 A CB -1.674 17.296 19.000 -0.050 0.000 0.815 27 A HN 0.807 nan 8.150 nan 0.000 0.449 28 H N -0.745 118.284 119.070 -0.069 0.000 2.491 28 H HA -0.011 4.562 4.556 0.028 0.000 0.290 28 H C 1.454 176.760 175.328 -0.036 0.000 1.050 28 H CA 1.308 57.326 56.048 -0.050 0.000 1.309 28 H CB -0.389 29.358 29.762 -0.026 0.000 1.392 28 H HN 0.662 nan 8.280 nan 0.000 0.554 29 E N 1.130 120.981 120.200 -0.582 0.000 2.072 29 E HA -0.064 4.304 4.350 0.031 0.000 0.191 29 E C 2.587 179.133 176.600 -0.090 0.000 0.985 29 E CA 0.889 57.131 56.400 -0.262 0.000 0.801 29 E CB 0.057 29.641 29.700 -0.193 0.000 0.750 29 E HN 0.432 nan 8.360 nan 0.000 0.452 30 L N 0.627 121.625 121.223 -0.376 0.000 2.083 30 L HA -0.090 4.269 4.340 0.031 0.000 0.209 30 L C 2.605 179.352 176.870 -0.206 0.000 1.083 30 L CA 1.197 55.726 54.840 -0.518 0.000 0.752 30 L CB -0.665 40.966 42.059 -0.713 0.000 0.899 30 L HN 0.218 nan 8.230 nan 0.000 0.433 31 G N -0.428 108.288 108.800 -0.139 0.000 2.408 31 G HA2 -0.188 3.791 3.960 0.031 0.000 0.217 31 G HA3 -0.188 3.791 3.960 0.031 0.000 0.217 31 G C 1.792 176.682 174.900 -0.016 0.000 1.150 31 G CA 0.717 45.777 45.100 -0.066 0.000 0.776 31 G HN 0.445 nan 8.290 nan 0.000 0.542 32 A N 0.299 123.127 122.820 0.014 0.000 1.933 32 A HA -0.007 4.331 4.320 0.031 0.000 0.218 32 A C 2.504 180.112 177.584 0.041 0.000 1.175 32 A CA 2.382 54.443 52.037 0.039 0.000 0.628 32 A CB -0.829 18.210 19.000 0.064 0.000 0.814 32 A HN 0.282 nan 8.150 nan 0.000 0.444 33 T N -0.613 113.984 114.554 0.071 0.000 2.821 33 T HA -0.077 4.291 4.350 0.031 0.000 0.267 33 T C 1.831 176.561 174.700 0.049 0.000 1.046 33 T CA 1.495 63.647 62.100 0.086 0.000 1.139 33 T CB -0.255 68.744 68.868 0.219 0.000 0.871 33 T HN 0.151 nan 8.240 nan 0.000 0.454 34 V N 1.257 121.186 119.914 0.025 0.000 2.548 34 V HA -0.056 4.083 4.120 0.031 0.000 0.249 34 V C 2.300 178.402 176.094 0.013 0.000 1.055 34 V CA 1.122 63.430 62.300 0.014 0.000 1.065 34 V CB -0.534 31.283 31.823 -0.009 0.000 0.681 34 V HN 0.490 nan 8.190 nan 0.000 0.462 35 I N -0.159 120.414 120.570 0.006 0.000 2.179 35 I HA -0.223 3.966 4.170 0.031 0.000 0.242 35 I C 2.578 178.702 176.117 0.013 0.000 1.088 35 I CA 1.612 62.915 61.300 0.004 0.000 1.357 35 I CB -0.470 37.530 38.000 0.000 0.000 1.051 35 I HN 0.236 nan 8.210 nan 0.000 0.409 36 S N 0.676 116.386 115.700 0.017 0.000 2.383 36 S HA -0.170 4.319 4.470 0.031 0.000 0.229 36 S C 2.219 176.831 174.600 0.021 0.000 1.030 36 S CA 1.359 59.569 58.200 0.017 0.000 1.002 36 S CB -0.328 62.881 63.200 0.014 0.000 0.829 36 S HN 0.550 nan 8.310 nan 0.000 0.467 37 A N 1.410 124.246 122.820 0.027 0.000 1.898 37 A HA -0.055 4.283 4.320 0.031 0.000 0.216 37 A C 2.446 180.057 177.584 0.043 0.000 1.181 37 A CA 1.669 53.726 52.037 0.034 0.000 0.620 37 A CB -1.039 17.984 19.000 0.039 0.000 0.819 37 A HN 0.536 nan 8.150 nan 0.000 0.442 38 V N -1.695 118.244 119.914 0.041 0.000 2.407 38 V HA -0.200 3.939 4.120 0.031 0.000 0.248 38 V C 2.277 178.391 176.094 0.034 0.000 1.055 38 V CA 1.930 64.257 62.300 0.045 0.000 1.049 38 V CB -1.039 30.805 31.823 0.034 0.000 0.662 38 V HN 0.436 nan 8.190 nan 0.000 0.455 39 L N 0.005 121.243 121.223 0.024 0.000 1.994 39 L HA -0.111 4.248 4.340 0.031 0.000 0.208 39 L C 3.041 179.925 176.870 0.022 0.000 1.071 39 L CA 2.262 57.114 54.840 0.019 0.000 0.745 39 L CB -0.802 41.265 42.059 0.014 0.000 0.892 39 L HN 0.388 nan 8.230 nan 0.000 0.431 40 E N 0.909 121.123 120.200 0.024 0.000 2.077 40 E HA -0.228 4.140 4.350 0.031 0.000 0.193 40 E C 2.288 178.908 176.600 0.032 0.000 0.989 40 E CA 1.409 57.824 56.400 0.024 0.000 0.800 40 E CB 0.054 29.767 29.700 0.022 0.000 0.746 40 E HN 0.410 nan 8.360 nan 0.000 0.452 41 R N -0.277 120.250 120.500 0.044 0.000 2.115 41 R HA -0.028 4.331 4.340 0.031 0.000 0.230 41 R C 2.179 178.509 176.300 0.050 0.000 1.111 41 R CA 1.112 57.248 56.100 0.060 0.000 0.976 41 R CB -0.139 30.218 30.300 0.095 0.000 0.870 41 R HN 0.095 nan 8.270 nan 0.000 0.445 42 A N -0.048 122.795 122.820 0.038 0.000 2.238 42 A HA 0.239 4.578 4.320 0.031 0.000 0.210 42 A C 1.372 178.968 177.584 0.021 0.000 1.179 42 A CA 0.580 52.633 52.037 0.027 0.000 0.827 42 A CB 0.052 19.065 19.000 0.020 0.000 0.856 42 A HN 0.392 nan 8.150 nan 0.000 0.488 43 G N -0.897 107.916 108.800 0.021 0.000 2.198 43 G HA2 -0.175 3.804 3.960 0.031 0.000 0.260 43 G HA3 -0.175 3.804 3.960 0.031 0.000 0.260 43 G C 0.025 174.933 174.900 0.014 0.000 1.025 43 G CA 0.368 45.478 45.100 0.017 0.000 0.769 43 G HN 0.825 nan 8.290 nan 0.000 0.507 44 V N 0.340 120.262 119.914 0.014 0.000 2.435 44 V HA 0.794 4.933 4.120 0.031 0.000 0.290 44 V C 0.810 176.911 176.094 0.010 0.000 1.030 44 V CA -0.383 61.923 62.300 0.011 0.000 0.881 44 V CB 1.596 33.425 31.823 0.010 0.000 0.983 44 V HN 1.016 nan 8.190 nan 0.000 0.445 45 A N 3.566 126.391 122.820 0.009 0.000 2.322 45 A HA 0.693 5.032 4.320 0.031 0.000 0.269 45 A C 1.472 179.061 177.584 0.008 0.000 1.094 45 A CA 0.289 52.331 52.037 0.008 0.000 0.807 45 A CB 0.740 19.745 19.000 0.008 0.000 1.047 45 A HN 1.303 nan 8.150 nan 0.000 0.487 46 A N 1.819 124.644 122.820 0.008 0.000 1.940 46 A HA 0.023 4.362 4.320 0.031 0.000 0.219 46 A C 2.151 179.740 177.584 0.008 0.000 1.176 46 A CA 2.244 54.285 52.037 0.008 0.000 0.631 46 A CB -1.217 17.788 19.000 0.008 0.000 0.814 46 A HN 1.523 nan 8.150 nan 0.000 0.446 47 G N -0.471 108.334 108.800 0.008 0.000 2.501 47 G HA2 -0.166 3.812 3.960 0.031 0.000 0.220 47 G HA3 -0.166 3.812 3.960 0.031 0.000 0.220 47 G C 1.226 176.131 174.900 0.009 0.000 1.114 47 G CA 0.935 46.040 45.100 0.008 0.000 0.757 47 G HN 0.737 nan 8.290 nan 0.000 0.559 48 E N -0.363 119.842 120.200 0.008 0.000 2.442 48 E HA 0.118 4.486 4.350 0.031 0.000 0.195 48 E C 0.296 176.902 176.600 0.009 0.000 1.030 48 E CA -0.391 56.014 56.400 0.009 0.000 0.869 48 E CB 0.564 30.268 29.700 0.008 0.000 0.857 48 E HN 0.192 nan 8.360 nan 0.000 0.505 49 V N 2.557 122.477 119.914 0.009 0.000 2.572 49 V HA -0.055 4.084 4.120 0.031 0.000 0.291 49 V C 0.788 176.890 176.094 0.014 0.000 1.039 49 V CA 0.467 62.773 62.300 0.009 0.000 1.055 49 V CB 0.963 32.790 31.823 0.006 0.000 0.969 49 V HN 0.205 nan 8.190 nan 0.000 0.482 50 N N 2.923 121.633 118.700 0.017 0.000 2.368 50 N HA 0.093 4.852 4.740 0.031 0.000 0.178 50 N C 0.378 175.911 175.510 0.039 0.000 1.021 50 N CA 0.320 53.386 53.050 0.027 0.000 0.875 50 N CB 0.498 39.002 38.487 0.029 0.000 1.020 50 N HN 0.809 nan 8.380 nan 0.000 0.433 51 E N -0.036 120.186 120.200 0.037 0.000 2.372 51 E HA 0.379 4.747 4.350 0.031 0.000 0.279 51 E C -1.905 174.694 176.600 -0.003 0.000 0.946 51 E CA -0.561 55.871 56.400 0.053 0.000 0.769 51 E CB 2.018 31.792 29.700 0.124 0.000 1.230 51 E HN -0.267 nan 8.360 nan 0.000 0.442 52 V N 4.702 124.596 119.914 -0.034 0.000 2.495 52 V HA 0.511 4.650 4.120 0.031 0.000 0.298 52 V C -0.337 175.595 176.094 -0.270 0.000 1.031 52 V CA -0.525 61.709 62.300 -0.111 0.000 0.871 52 V CB 1.438 33.217 31.823 -0.072 0.000 0.988 52 V HN 0.555 nan 8.190 nan 0.000 0.432 53 I N 6.228 126.573 120.570 -0.375 0.000 2.439 53 I HA 0.485 4.674 4.170 0.031 0.000 0.283 53 I C -1.009 174.826 176.117 -0.470 0.000 1.023 53 I CA -0.279 60.595 61.300 -0.709 0.000 1.100 53 I CB 1.650 39.154 38.000 -0.827 0.000 1.238 53 I HN 0.332 nan 8.210 nan 0.000 0.445 54 L N 5.685 126.663 121.223 -0.408 0.000 2.372 54 L HA 0.575 4.933 4.340 0.031 0.000 0.274 54 L C 0.623 177.376 176.870 -0.195 0.000 0.988 54 L CA -0.604 54.092 54.840 -0.240 0.000 0.833 54 L CB 1.938 43.906 42.059 -0.152 0.000 1.236 54 L HN 0.646 nan 8.230 nan 0.000 0.410 55 G N 2.131 110.834 108.800 -0.161 0.000 2.491 55 G HA2 0.383 4.362 3.960 0.031 0.000 0.242 55 G HA3 0.383 4.362 3.960 0.031 0.000 0.242 55 G C -0.756 174.103 174.900 -0.068 0.000 1.266 55 G CA 0.066 45.105 45.100 -0.102 0.000 0.844 55 G HN 0.640 nan 8.290 nan 0.000 0.571 56 Q N 1.155 120.931 119.800 -0.039 0.000 2.429 56 Q HA 0.207 4.565 4.340 0.031 0.000 0.247 56 Q C -0.480 175.514 176.000 -0.010 0.000 0.915 56 Q CA -0.712 55.075 55.803 -0.026 0.000 0.971 56 Q CB 1.627 30.352 28.738 -0.022 0.000 1.468 56 Q HN 0.307 nan 8.270 nan 0.000 0.439 57 V N 3.838 123.746 119.914 -0.010 0.000 2.825 57 V HA 0.088 4.227 4.120 0.031 0.000 0.246 57 V C 0.664 176.757 176.094 -0.002 0.000 1.068 57 V CA 0.760 63.057 62.300 -0.005 0.000 1.088 57 V CB 0.175 31.991 31.823 -0.010 0.000 0.733 57 V HN 0.660 nan 8.190 nan 0.000 0.468 58 L N 2.426 123.649 121.223 0.000 0.000 2.679 58 L HA 0.346 4.705 4.340 0.031 0.000 0.238 58 L C -1.893 174.985 176.870 0.014 0.000 1.330 58 L CA -0.635 54.209 54.840 0.006 0.000 0.935 58 L CB 1.273 43.338 42.059 0.009 0.000 1.243 58 L HN 0.131 nan 8.230 nan 0.000 0.484 59 P HA 0.115 nan 4.420 nan 0.000 0.268 59 P C 0.546 177.861 177.300 0.026 0.000 1.329 59 P CA -0.006 63.107 63.100 0.022 0.000 0.899 59 P CB 0.598 32.309 31.700 0.019 0.000 1.378 60 A N 0.692 123.526 122.820 0.024 0.000 2.548 60 A HA 0.403 4.741 4.320 0.031 0.000 0.247 60 A C 1.585 179.190 177.584 0.035 0.000 1.067 60 A CA 0.932 52.986 52.037 0.027 0.000 0.757 60 A CB -1.099 17.916 19.000 0.026 0.000 0.996 60 A HN 0.384 nan 8.150 nan 0.000 0.504 61 G N 1.591 110.411 108.800 0.033 0.000 2.225 61 G HA2 -0.301 3.678 3.960 0.031 0.000 0.254 61 G HA3 -0.301 3.678 3.960 0.031 0.000 0.254 61 G C 0.800 175.722 174.900 0.038 0.000 0.988 61 G CA 0.859 45.981 45.100 0.037 0.000 0.625 61 G HN 0.899 nan 8.290 nan 0.000 0.527 62 E N 0.469 120.693 120.200 0.039 0.000 2.435 62 E HA 0.407 4.776 4.350 0.031 0.000 0.195 62 E C 1.456 178.063 176.600 0.012 0.000 1.029 62 E CA 1.246 57.677 56.400 0.050 0.000 0.865 62 E CB -0.118 29.625 29.700 0.071 0.000 0.833 62 E HN 1.784 nan 8.360 nan 0.000 0.510 63 G N 0.489 109.291 108.800 0.003 0.000 2.631 63 G HA2 -0.254 3.725 3.960 0.031 0.000 0.504 63 G HA3 -0.254 3.725 3.960 0.031 0.000 0.504 63 G C -0.949 173.936 174.900 -0.024 0.000 1.306 63 G CA -0.514 44.576 45.100 -0.016 0.000 0.897 63 G HN 0.211 nan 8.290 nan 0.000 0.520 64 Q N 0.344 120.128 119.800 -0.027 0.000 2.269 64 Q HA 0.135 4.494 4.340 0.031 0.000 0.300 64 Q C 1.035 177.018 176.000 -0.028 0.000 1.070 64 Q CA 0.784 56.575 55.803 -0.020 0.000 0.957 64 Q CB 0.117 28.844 28.738 -0.019 0.000 1.131 64 Q HN 0.885 nan 8.270 nan 0.000 0.377 65 N N 3.838 122.534 118.700 -0.005 0.000 2.652 65 N HA -0.175 4.584 4.740 0.031 0.000 0.281 65 N C -2.327 173.170 175.510 -0.022 0.000 1.084 65 N CA 0.014 53.067 53.050 0.006 0.000 0.775 65 N CB -0.136 38.366 38.487 0.025 0.000 0.923 65 N HN 0.420 nan 8.380 nan 0.000 0.558 66 P HA -0.162 nan 4.420 nan 0.000 0.218 66 P C 1.136 178.427 177.300 -0.015 0.000 1.146 66 P CA 2.042 65.119 63.100 -0.039 0.000 0.813 66 P CB -0.005 31.705 31.700 0.017 0.000 0.778 67 A N -0.183 122.629 122.820 -0.013 0.000 1.908 67 A HA -0.242 4.096 4.320 0.031 0.000 0.218 67 A C 2.395 179.969 177.584 -0.018 0.000 1.181 67 A CA 2.087 54.108 52.037 -0.028 0.000 0.627 67 A CB -1.060 17.907 19.000 -0.055 0.000 0.818 67 A HN 0.042 nan 8.150 nan 0.000 0.445 68 R N 0.007 120.502 120.500 -0.008 0.000 2.092 68 R HA -0.084 4.274 4.340 0.031 0.000 0.231 68 R C 2.199 178.483 176.300 -0.027 0.000 1.119 68 R CA 1.932 58.028 56.100 -0.006 0.000 0.970 68 R CB -0.594 29.709 30.300 0.005 0.000 0.864 68 R HN 0.696 nan 8.270 nan 0.000 0.440 69 Q N -0.532 119.224 119.800 -0.073 0.000 2.084 69 Q HA -0.112 4.247 4.340 0.031 0.000 0.202 69 Q C 2.093 178.093 176.000 -0.000 0.000 0.978 69 Q CA 1.739 57.462 55.803 -0.133 0.000 0.844 69 Q CB -0.223 28.243 28.738 -0.453 0.000 0.898 69 Q HN 0.469 nan 8.270 nan 0.000 0.426 70 A N 1.138 123.991 122.820 0.055 0.000 1.898 70 A HA -0.062 4.277 4.320 0.031 0.000 0.216 70 A C 2.318 179.932 177.584 0.050 0.000 1.181 70 A CA 1.454 53.554 52.037 0.104 0.000 0.620 70 A CB -0.732 18.312 19.000 0.075 0.000 0.819 70 A HN 0.385 nan 8.150 nan 0.000 0.442 71 A N -0.662 122.170 122.820 0.019 0.000 1.877 71 A HA -0.127 4.211 4.320 0.031 0.000 0.216 71 A C 2.205 179.799 177.584 0.016 0.000 1.186 71 A CA 1.967 54.010 52.037 0.010 0.000 0.620 71 A CB -0.506 18.495 19.000 0.002 0.000 0.822 71 A HN 0.422 nan 8.150 nan 0.000 0.443 72 M N -0.464 119.145 119.600 0.015 0.000 2.117 72 M HA -0.140 4.358 4.480 0.031 0.000 0.262 72 M C 2.136 178.451 176.300 0.025 0.000 1.065 72 M CA 2.018 57.327 55.300 0.014 0.000 1.114 72 M CB -1.069 31.534 32.600 0.004 0.000 1.361 72 M HN 0.577 nan 8.290 nan 0.000 0.408 73 K N 0.341 120.768 120.400 0.044 0.000 2.147 73 K HA -0.076 4.263 4.320 0.031 0.000 0.205 73 K C 1.664 178.286 176.600 0.037 0.000 1.049 73 K CA 1.447 57.768 56.287 0.057 0.000 0.936 73 K CB -0.004 32.560 32.500 0.107 0.000 0.722 73 K HN 0.255 nan 8.250 nan 0.000 0.446 74 A N -0.136 122.703 122.820 0.032 0.000 2.238 74 A HA 0.212 4.551 4.320 0.031 0.000 0.208 74 A C 1.312 178.905 177.584 0.015 0.000 1.177 74 A CA 0.754 52.804 52.037 0.021 0.000 0.804 74 A CB -0.325 18.686 19.000 0.019 0.000 0.823 74 A HN 0.557 nan 8.150 nan 0.000 0.482 75 G N -1.448 107.361 108.800 0.015 0.000 2.141 75 G HA2 -0.197 3.782 3.960 0.031 0.000 0.242 75 G HA3 -0.197 3.782 3.960 0.031 0.000 0.242 75 G C 0.188 175.093 174.900 0.010 0.000 0.982 75 G CA 0.039 45.145 45.100 0.011 0.000 0.662 75 G HN 0.750 nan 8.290 nan 0.000 0.527 76 V N 3.270 123.191 119.914 0.010 0.000 2.540 76 V HA 0.270 4.409 4.120 0.031 0.000 0.297 76 V C -0.674 175.426 176.094 0.010 0.000 1.024 76 V CA -0.527 61.779 62.300 0.010 0.000 1.105 76 V CB 0.776 32.604 31.823 0.009 0.000 0.938 76 V HN 0.327 nan 8.190 nan 0.000 0.482 77 P HA 0.005 nan 4.420 nan 0.000 0.269 77 P C 0.594 177.901 177.300 0.011 0.000 1.215 77 P CA -0.183 62.923 63.100 0.010 0.000 0.780 77 P CB 0.517 32.223 31.700 0.010 0.000 0.898 78 Q N 1.352 121.158 119.800 0.010 0.000 2.297 78 Q HA -0.218 4.141 4.340 0.031 0.000 0.208 78 Q C 0.719 176.727 176.000 0.012 0.000 0.981 78 Q CA 1.769 57.578 55.803 0.010 0.000 0.876 78 Q CB -0.384 28.359 28.738 0.007 0.000 0.921 78 Q HN 0.382 nan 8.270 nan 0.000 0.446 79 E N 1.355 121.562 120.200 0.012 0.000 2.274 79 E HA 0.117 4.485 4.350 0.031 0.000 0.194 79 E C 0.643 177.254 176.600 0.019 0.000 0.996 79 E CA 0.736 57.144 56.400 0.013 0.000 0.840 79 E CB -0.012 29.694 29.700 0.011 0.000 0.772 79 E HN 0.536 nan 8.360 nan 0.000 0.491 80 A N 0.741 123.574 122.820 0.021 0.000 2.292 80 A HA 0.455 4.793 4.320 0.031 0.000 0.265 80 A C 0.664 178.272 177.584 0.040 0.000 1.133 80 A CA 0.159 52.213 52.037 0.029 0.000 0.807 80 A CB 0.137 19.152 19.000 0.026 0.000 1.102 80 A HN 0.199 nan 8.150 nan 0.000 0.502 81 T N -3.296 111.295 114.554 0.061 0.000 2.907 81 T HA 0.829 5.198 4.350 0.031 0.000 0.290 81 T C -0.521 174.250 174.700 0.118 0.000 1.066 81 T CA -0.122 62.032 62.100 0.090 0.000 1.012 81 T CB 1.717 70.650 68.868 0.109 0.000 1.184 81 T HN 2.148 nan 8.240 nan 0.000 0.522 82 A N 0.882 123.800 122.820 0.163 0.000 2.604 82 A HA 0.789 5.128 4.320 0.031 0.000 0.295 82 A C -1.829 175.919 177.584 0.274 0.000 1.067 82 A CA -1.091 51.030 52.037 0.140 0.000 0.683 82 A CB 1.353 20.375 19.000 0.037 0.000 1.281 82 A HN 1.185 nan 8.150 nan 0.000 0.407 83 W N 0.575 121.865 121.300 -0.017 0.000 3.074 83 W HA 0.738 5.423 4.660 0.042 0.000 0.332 83 W C -0.295 176.213 176.519 -0.018 0.000 1.253 83 W CA -0.900 56.434 57.345 -0.018 0.000 1.180 83 W CB 0.914 30.364 29.460 -0.018 0.000 1.445 83 W HN 1.285 nan 8.180 nan 0.000 0.573 84 G N 1.073 109.972 108.800 0.166 0.000 2.471 84 G HA2 0.816 4.794 3.960 0.031 0.000 0.332 84 G HA3 0.816 4.794 3.960 0.031 0.000 0.332 84 G C -1.135 173.843 174.900 0.131 0.000 1.176 84 G CA -0.978 44.135 45.100 0.022 0.000 0.949 84 G HN 0.599 nan 8.290 nan 0.000 0.488 85 M N -0.575 119.039 119.600 0.023 0.000 2.683 85 M HA 0.668 5.166 4.480 0.031 0.000 0.274 85 M C -1.427 174.897 176.300 0.040 0.000 1.272 85 M CA -1.190 54.171 55.300 0.103 0.000 0.833 85 M CB 2.211 34.916 32.600 0.177 0.000 1.708 85 M HN 0.351 nan 8.290 nan 0.000 0.463 86 N N 0.578 119.313 118.700 0.059 0.000 2.581 86 N HA 0.328 5.086 4.740 0.031 0.000 0.279 86 N C -1.893 173.644 175.510 0.044 0.000 1.124 86 N CA -0.083 52.989 53.050 0.036 0.000 0.833 86 N CB 1.635 40.141 38.487 0.031 0.000 1.338 86 N HN 0.911 nan 8.380 nan 0.000 0.533 87 Q N 5.042 124.865 119.800 0.037 0.000 2.233 87 Q HA 0.386 4.744 4.340 0.031 0.000 0.340 87 Q C -0.363 175.660 176.000 0.039 0.000 0.899 87 Q CA -0.369 55.463 55.803 0.049 0.000 1.139 87 Q CB -0.045 28.730 28.738 0.063 0.000 1.273 87 Q HN 0.744 nan 8.270 nan 0.000 0.431 91 S N 0.816 116.519 115.700 0.005 0.000 2.365 91 S HA -0.075 4.414 4.470 0.031 0.000 0.225 91 S C 2.451 177.023 174.600 -0.047 0.000 1.039 91 S CA 1.975 60.165 58.200 -0.018 0.000 1.033 91 S CB -0.420 62.767 63.200 -0.022 0.000 0.887 91 S HN 0.667 nan 8.310 nan 0.000 0.447 92 G N 0.816 109.591 108.800 -0.041 0.000 2.422 92 G HA2 -0.093 3.885 3.960 0.031 0.000 0.218 92 G HA3 -0.093 3.885 3.960 0.031 0.000 0.218 92 G C 1.354 176.221 174.900 -0.055 0.000 1.140 92 G CA 0.538 45.606 45.100 -0.054 0.000 0.775 92 G HN 0.383 nan 8.290 nan 0.000 0.545 93 L N 0.364 121.568 121.223 -0.031 0.000 2.095 93 L HA 0.289 4.647 4.340 0.031 0.000 0.204 93 L C 2.682 179.508 176.870 -0.073 0.000 1.080 93 L CA 1.427 56.250 54.840 -0.028 0.000 0.759 93 L CB -0.570 41.500 42.059 0.020 0.000 0.914 93 L HN 0.168 nan 8.230 nan 0.000 0.439 94 R N 0.215 120.676 120.500 -0.066 0.000 2.105 94 R HA -0.115 4.244 4.340 0.031 0.000 0.239 94 R C 2.144 178.324 176.300 -0.200 0.000 1.135 94 R CA 1.661 57.680 56.100 -0.134 0.000 0.967 94 R CB -0.805 29.462 30.300 -0.055 0.000 0.861 94 R HN 0.445 nan 8.270 nan 0.000 0.442 95 A N -0.319 122.402 122.820 -0.166 0.000 1.940 95 A HA -0.133 4.206 4.320 0.031 0.000 0.219 95 A C 2.303 179.757 177.584 -0.217 0.000 1.176 95 A CA 1.861 53.765 52.037 -0.221 0.000 0.631 95 A CB -0.708 18.150 19.000 -0.238 0.000 0.814 95 A HN 0.203 nan 8.150 nan 0.000 0.446 96 V N -0.254 119.553 119.914 -0.179 0.000 2.295 96 V HA -0.244 3.894 4.120 0.031 0.000 0.246 96 V C 3.055 179.019 176.094 -0.216 0.000 1.049 96 V CA 1.920 64.124 62.300 -0.159 0.000 1.024 96 V CB -1.290 30.469 31.823 -0.106 0.000 0.648 96 V HN 0.625 nan 8.190 nan 0.000 0.447 97 A N -0.235 122.385 122.820 -0.334 0.000 1.908 97 A HA -0.176 4.163 4.320 0.031 0.000 0.218 97 A C 2.217 179.502 177.584 -0.497 0.000 1.181 97 A CA 1.873 53.547 52.037 -0.606 0.000 0.627 97 A CB -0.563 17.674 19.000 -1.271 0.000 0.818 97 A HN 0.509 nan 8.150 nan 0.000 0.445 98 L N -0.786 120.227 121.223 -0.351 0.000 2.093 98 L HA -0.091 4.267 4.340 0.031 0.000 0.208 98 L C 2.804 179.637 176.870 -0.060 0.000 1.085 98 L CA 0.968 55.717 54.840 -0.151 0.000 0.755 98 L CB -0.645 41.414 42.059 0.000 0.000 0.904 98 L HN 0.486 nan 8.230 nan 0.000 0.435 99 G N 0.637 109.374 108.800 -0.104 0.000 2.418 99 G HA2 -0.325 3.654 3.960 0.031 0.000 0.217 99 G HA3 -0.325 3.654 3.960 0.031 0.000 0.217 99 G C 1.609 176.480 174.900 -0.048 0.000 1.158 99 G CA 1.027 46.090 45.100 -0.062 0.000 0.771 99 G HN 0.420 nan 8.290 nan 0.000 0.545 100 M N 0.279 119.828 119.600 -0.085 0.000 2.149 100 M HA -0.013 4.485 4.480 0.031 0.000 0.261 100 M C 2.268 178.551 176.300 -0.028 0.000 1.064 100 M CA 2.032 57.297 55.300 -0.058 0.000 1.102 100 M CB -0.673 31.881 32.600 -0.077 0.000 1.369 100 M HN 0.245 nan 8.290 nan 0.000 0.408 101 Q N -0.052 119.723 119.800 -0.041 0.000 2.119 101 Q HA -0.149 4.210 4.340 0.031 0.000 0.201 101 Q C 2.265 178.281 176.000 0.026 0.000 0.972 101 Q CA 1.430 57.236 55.803 0.006 0.000 0.847 101 Q CB -0.303 28.441 28.738 0.010 0.000 0.903 101 Q HN 0.643 nan 8.270 nan 0.000 0.433 102 Q N 0.522 120.343 119.800 0.034 0.000 2.096 102 Q HA -0.160 4.199 4.340 0.031 0.000 0.204 102 Q C 2.078 178.097 176.000 0.031 0.000 0.982 102 Q CA 1.357 57.188 55.803 0.047 0.000 0.850 102 Q CB -0.319 28.463 28.738 0.073 0.000 0.901 102 Q HN 0.480 nan 8.270 nan 0.000 0.422 103 I N 0.586 121.169 120.570 0.021 0.000 2.233 103 I HA -0.204 3.985 4.170 0.031 0.000 0.243 103 I C 2.385 178.513 176.117 0.019 0.000 1.093 103 I CA 0.926 62.236 61.300 0.017 0.000 1.380 103 I CB -0.513 37.492 38.000 0.010 0.000 1.067 103 I HN 0.067 nan 8.210 nan 0.000 0.413 104 A N 0.706 123.539 122.820 0.022 0.000 1.948 104 A HA -0.263 4.075 4.320 0.031 0.000 0.220 104 A C 2.316 179.916 177.584 0.027 0.000 1.177 104 A CA 2.624 54.677 52.037 0.028 0.000 0.636 104 A CB -1.246 17.777 19.000 0.039 0.000 0.815 104 A HN 0.545 nan 8.150 nan 0.000 0.449 105 T N -4.836 109.735 114.554 0.027 0.000 3.107 105 T HA 0.421 4.790 4.350 0.031 0.000 0.249 105 T C 1.289 176.000 174.700 0.018 0.000 1.096 105 T CA 1.019 63.133 62.100 0.024 0.000 1.012 105 T CB 0.155 69.038 68.868 0.025 0.000 0.977 105 T HN 1.783 nan 8.240 nan 0.000 0.527 106 G N 1.493 110.304 108.800 0.018 0.000 2.141 106 G HA2 -0.209 3.769 3.960 0.031 0.000 0.242 106 G HA3 -0.209 3.769 3.960 0.031 0.000 0.242 106 G C 0.438 175.347 174.900 0.015 0.000 0.982 106 G CA 0.220 45.329 45.100 0.015 0.000 0.662 106 G HN 0.543 nan 8.290 nan 0.000 0.527 107 D N 0.317 120.728 120.400 0.018 0.000 2.348 107 D HA 0.450 5.109 4.640 0.031 0.000 0.211 107 D C 1.290 177.604 176.300 0.024 0.000 0.998 107 D CA 1.344 55.355 54.000 0.018 0.000 0.873 107 D CB 0.567 41.377 40.800 0.016 0.000 0.925 107 D HN 0.986 nan 8.370 nan 0.000 0.524 108 A N -0.802 122.033 122.820 0.026 0.000 2.609 108 A HA 0.562 4.901 4.320 0.031 0.000 0.291 108 A C 0.257 177.853 177.584 0.020 0.000 1.096 108 A CA -0.422 51.631 52.037 0.027 0.000 0.684 108 A CB 1.559 20.582 19.000 0.038 0.000 1.282 108 A HN -0.122 nan 8.150 nan 0.000 0.412 109 S N -0.619 115.091 115.700 0.017 0.000 2.665 109 S HA 0.414 4.903 4.470 0.031 0.000 0.240 109 S C 0.138 174.744 174.600 0.010 0.000 1.081 109 S CA 0.424 58.632 58.200 0.013 0.000 0.887 109 S CB 0.130 63.337 63.200 0.011 0.000 0.805 109 S HN 0.525 nan 8.310 nan 0.000 0.486 110 I N 2.745 123.322 120.570 0.011 0.000 2.500 110 I HA 0.415 4.604 4.170 0.031 0.000 0.286 110 I C -1.528 174.591 176.117 0.004 0.000 1.063 110 I CA -0.402 60.902 61.300 0.006 0.000 1.062 110 I CB 1.907 39.911 38.000 0.006 0.000 1.223 110 I HN 0.053 nan 8.210 nan 0.000 0.435 111 I N 6.668 127.235 120.570 -0.005 0.000 2.509 111 I HA 0.422 4.610 4.170 0.031 0.000 0.293 111 I C -0.210 175.887 176.117 -0.032 0.000 1.020 111 I CA -0.847 60.444 61.300 -0.017 0.000 1.088 111 I CB 2.267 40.254 38.000 -0.022 0.000 1.267 111 I HN 0.111 nan 8.210 nan 0.000 0.430 112 V N 4.969 124.857 119.914 -0.044 0.000 2.394 112 V HA 0.798 4.937 4.120 0.031 0.000 0.282 112 V C 0.245 176.282 176.094 -0.095 0.000 1.031 112 V CA -0.412 61.856 62.300 -0.053 0.000 0.881 112 V CB 1.424 33.223 31.823 -0.039 0.000 0.982 112 V HN 0.906 nan 8.190 nan 0.000 0.451 113 A N 3.459 126.220 122.820 -0.098 0.000 2.486 113 A HA 1.023 5.362 4.320 0.031 0.000 0.300 113 A C 0.055 177.570 177.584 -0.115 0.000 1.048 113 A CA 0.175 52.126 52.037 -0.143 0.000 0.696 113 A CB 2.078 20.984 19.000 -0.156 0.000 1.278 113 A HN 1.379 nan 8.150 nan 0.000 0.405 114 G N -0.188 108.532 108.800 -0.133 0.000 2.552 114 G HA2 0.695 4.674 3.960 0.031 0.000 0.137 114 G HA3 0.695 4.674 3.960 0.031 0.000 0.137 114 G C -0.147 174.688 174.900 -0.108 0.000 1.135 114 G CA 0.506 45.547 45.100 -0.098 0.000 1.047 114 G HN 2.047 nan 8.290 nan 0.000 0.501 115 G N -0.675 108.076 108.800 -0.083 0.000 2.660 115 G HA2 0.770 4.749 3.960 0.031 0.000 0.290 115 G HA3 0.770 4.749 3.960 0.031 0.000 0.290 115 G C -0.775 174.081 174.900 -0.074 0.000 1.432 115 G CA 0.058 45.109 45.100 -0.082 0.000 0.807 115 G HN 1.524 nan 8.290 nan 0.000 0.485 116 M N -0.679 118.879 119.600 -0.070 0.000 2.520 116 M HA 0.918 5.417 4.480 0.031 0.000 0.280 116 M C -1.774 174.489 176.300 -0.063 0.000 1.232 116 M CA -0.961 54.292 55.300 -0.078 0.000 0.892 116 M CB 2.771 35.320 32.600 -0.084 0.000 1.728 116 M HN 0.495 nan 8.290 nan 0.000 0.475 117 E N 0.695 120.853 120.200 -0.069 0.000 2.388 117 E HA 0.456 4.825 4.350 0.031 0.000 0.289 117 E C -2.007 174.570 176.600 -0.038 0.000 0.944 117 E CA -0.141 56.233 56.400 -0.042 0.000 0.792 117 E CB 2.440 32.122 29.700 -0.030 0.000 1.239 117 E HN 0.731 nan 8.360 nan 0.000 0.412 118 S N 5.268 120.958 115.700 -0.016 0.000 2.577 118 S HA 0.303 4.792 4.470 0.031 0.000 0.294 118 S C 0.712 175.345 174.600 0.055 0.000 1.161 118 S CA -0.396 57.809 58.200 0.009 0.000 1.143 118 S CB 0.169 63.360 63.200 -0.015 0.000 0.991 118 S HN 0.712 nan 8.310 nan 0.000 0.475 119 M N 2.219 121.878 119.600 0.098 0.000 2.200 119 M HA -0.045 4.454 4.480 0.031 0.000 0.265 119 M C 2.201 178.673 176.300 0.286 0.000 1.066 119 M CA 1.137 56.539 55.300 0.170 0.000 1.127 119 M CB -0.412 32.282 32.600 0.157 0.000 1.379 119 M HN 0.577 nan 8.290 nan 0.000 0.420 120 S N 0.412 116.234 115.700 0.203 0.000 2.370 120 S HA -0.056 4.433 4.470 0.031 0.000 0.226 120 S C 1.754 176.348 174.600 -0.009 0.000 1.033 120 S CA 1.135 59.318 58.200 -0.028 0.000 1.011 120 S CB -0.143 62.985 63.200 -0.120 0.000 0.852 120 S HN 0.436 nan 8.310 nan 0.000 0.457 121 M N 1.001 120.618 119.600 0.029 0.000 2.618 121 M HA 0.244 4.743 4.480 0.031 0.000 0.240 121 M C 0.793 177.124 176.300 0.052 0.000 1.123 121 M CA -0.035 55.283 55.300 0.029 0.000 1.060 121 M CB -1.289 31.323 32.600 0.021 0.000 1.535 121 M HN 0.166 nan 8.290 nan 0.000 0.507 122 A N 3.302 126.164 122.820 0.069 0.000 2.520 122 A HA 0.364 4.702 4.320 0.031 0.000 0.245 122 A C -2.015 175.608 177.584 0.066 0.000 1.072 122 A CA -0.736 51.337 52.037 0.059 0.000 0.761 122 A CB -0.598 18.435 19.000 0.055 0.000 1.004 122 A HN 0.147 nan 8.150 nan 0.000 0.499 123 P HA 0.442 nan 4.420 nan 0.000 0.284 123 P C -0.876 176.470 177.300 0.077 0.000 1.287 123 P CA -0.430 62.737 63.100 0.111 0.000 0.824 123 P CB 0.684 32.442 31.700 0.096 0.000 1.180 124 H N -1.257 117.848 119.070 0.058 0.000 2.482 124 H HA 0.498 5.072 4.556 0.031 0.000 0.344 124 H C 0.292 175.662 175.328 0.070 0.000 1.151 124 H CA 0.081 56.168 56.048 0.065 0.000 1.300 124 H CB 0.464 30.263 29.762 0.061 0.000 1.494 124 H HN 0.633 nan 8.280 nan 0.000 0.542 125 C N 0.690 120.097 119.300 0.178 0.000 3.241 125 C HA 0.990 5.468 4.460 0.031 0.000 0.312 125 C C -0.951 174.137 174.990 0.164 0.000 1.350 125 C CA -0.596 58.508 59.018 0.143 0.000 1.415 125 C CB 0.774 28.569 27.740 0.092 0.000 1.770 125 C HN 1.036 nan 8.230 nan 0.000 0.466 126 A N 0.537 123.445 122.820 0.146 0.000 2.566 126 A HA 0.654 4.993 4.320 0.031 0.000 0.297 126 A C -1.226 176.400 177.584 0.071 0.000 1.059 126 A CA -0.228 51.893 52.037 0.140 0.000 0.691 126 A CB 0.729 19.874 19.000 0.241 0.000 1.282 126 A HN 1.391 nan 8.150 nan 0.000 0.401 127 H N 3.471 122.514 119.070 -0.046 0.000 2.782 127 H HA 0.475 5.049 4.556 0.031 0.000 0.285 127 H C -0.671 174.570 175.328 -0.145 0.000 1.093 127 H CA -0.057 55.949 56.048 -0.071 0.000 1.410 127 H CB 0.581 30.312 29.762 -0.051 0.000 1.439 127 H HN 0.550 nan 8.280 nan 0.000 0.469 128 L N 4.863 125.800 121.223 -0.476 0.000 2.906 128 L HA 0.212 4.570 4.340 0.031 0.000 0.255 128 L C 2.308 178.914 176.870 -0.439 0.000 1.166 128 L CA -0.152 54.410 54.840 -0.464 0.000 0.977 128 L CB 0.224 42.110 42.059 -0.288 0.000 1.313 128 L HN 0.546 nan 8.230 nan 0.000 0.549 129 R N 0.646 120.801 120.500 -0.576 0.000 2.066 129 R HA -0.051 4.308 4.340 0.031 0.000 0.232 129 R C 2.175 178.334 176.300 -0.234 0.000 1.131 129 R CA 1.509 57.433 56.100 -0.294 0.000 0.955 129 R CB -0.378 29.862 30.300 -0.101 0.000 0.851 129 R HN 0.360 nan 8.270 nan 0.000 0.432 130 G N 0.169 108.783 108.800 -0.310 0.000 2.598 130 G HA2 0.173 4.151 3.960 0.031 0.000 0.215 130 G HA3 0.173 4.151 3.960 0.031 0.000 0.215 130 G C 0.485 175.300 174.900 -0.142 0.000 1.131 130 G CA 0.442 45.461 45.100 -0.134 0.000 0.785 130 G HN 0.598 nan 8.290 nan 0.000 0.539 131 G N -1.626 107.045 108.800 -0.215 0.000 2.785 131 G HA2 -0.008 3.971 3.960 0.031 0.000 0.685 131 G HA3 -0.008 3.971 3.960 0.031 0.000 0.685 131 G C -0.630 174.172 174.900 -0.164 0.000 1.480 131 G CA -0.381 44.614 45.100 -0.176 0.000 0.915 131 G HN 0.859 nan 8.290 nan 0.000 0.576 132 V N 3.417 123.242 119.914 -0.149 0.000 2.304 132 V HA 0.318 4.456 4.120 0.031 0.000 0.278 132 V C 1.264 177.344 176.094 -0.022 0.000 1.018 132 V CA -0.633 61.612 62.300 -0.091 0.000 0.814 132 V CB 1.304 33.060 31.823 -0.112 0.000 1.021 132 V HN 0.787 nan 8.190 nan 0.000 0.440 133 K N 3.717 124.110 120.400 -0.011 0.000 2.057 133 K HA 0.051 4.390 4.320 0.031 0.000 0.207 133 K C 0.502 177.114 176.600 0.020 0.000 1.049 133 K CA 1.597 57.885 56.287 0.002 0.000 0.931 133 K CB 0.001 32.502 32.500 0.001 0.000 0.714 133 K HN 0.823 nan 8.250 nan 0.000 0.440 134 M N -3.310 116.310 119.600 0.033 0.000 2.449 134 M HA 0.481 4.980 4.480 0.031 0.000 0.291 134 M C -0.871 175.465 176.300 0.060 0.000 1.148 134 M CA -0.231 55.096 55.300 0.045 0.000 0.925 134 M CB 2.417 35.036 32.600 0.031 0.000 1.767 134 M HN 0.178 nan 8.290 nan 0.000 0.503 135 G N 1.665 110.507 108.800 0.070 0.000 2.617 135 G HA2 0.049 4.027 3.960 0.031 0.000 0.686 135 G HA3 0.049 4.027 3.960 0.031 0.000 0.686 135 G C -1.710 173.258 174.900 0.112 0.000 1.214 135 G CA -0.731 44.413 45.100 0.074 0.000 0.796 135 G HN 0.958 nan 8.290 nan 0.000 0.654 136 D N -0.215 120.229 120.400 0.073 0.000 2.400 136 D HA 0.575 5.233 4.640 0.031 0.000 0.238 136 D C 0.591 176.974 176.300 0.139 0.000 1.157 136 D CA 1.087 55.111 54.000 0.040 0.000 0.889 136 D CB 0.603 41.392 40.800 -0.018 0.000 1.199 136 D HN 0.733 nan 8.370 nan 0.000 0.436 137 F N -2.224 117.737 119.950 0.019 0.000 2.626 137 F HA 0.559 5.104 4.527 0.031 0.000 0.311 137 F C -0.604 175.214 175.800 0.031 0.000 1.088 137 F CA -1.288 56.727 58.000 0.024 0.000 0.949 137 F CB 1.341 40.354 39.000 0.021 0.000 1.322 137 F HN -0.098 nan 8.300 nan 0.000 0.461 138 K N 2.749 123.268 120.400 0.199 0.000 2.143 138 K HA 0.451 4.790 4.320 0.031 0.000 0.272 138 K C -0.692 176.027 176.600 0.198 0.000 1.001 138 K CA -0.904 55.435 56.287 0.087 0.000 0.915 138 K CB 1.312 33.876 32.500 0.106 0.000 1.047 138 K HN 0.550 nan 8.250 nan 0.000 0.458 139 M N 3.772 123.432 119.600 0.099 0.000 2.105 139 M HA 0.258 4.756 4.480 0.031 0.000 0.350 139 M C -0.272 176.159 176.300 0.219 0.000 1.308 139 M CA -0.457 54.961 55.300 0.196 0.000 1.108 139 M CB 0.448 33.134 32.600 0.143 0.000 1.622 139 M HN 0.405 nan 8.290 nan 0.000 0.468 140 I N 2.799 123.480 120.570 0.185 0.000 2.365 140 I HA 0.091 4.280 4.170 0.031 0.000 0.291 140 I C 0.491 176.604 176.117 -0.005 0.000 1.004 140 I CA -0.355 61.008 61.300 0.105 0.000 1.311 140 I CB 0.917 38.962 38.000 0.075 0.000 1.401 140 I HN 0.498 nan 8.210 nan 0.000 0.491 141 D N 5.311 125.630 120.400 -0.135 0.000 2.359 141 D HA -0.003 4.656 4.640 0.031 0.000 0.250 141 D C 1.505 177.687 176.300 -0.196 0.000 1.264 141 D CA 0.007 53.738 54.000 -0.449 0.000 0.911 141 D CB 0.991 41.582 40.800 -0.348 0.000 1.056 141 D HN 0.697 nan 8.370 nan 0.000 0.499 142 T N 1.386 115.848 114.554 -0.154 0.000 2.803 142 T HA -0.265 4.103 4.350 0.031 0.000 0.269 142 T C 1.992 176.661 174.700 -0.052 0.000 1.052 142 T CA 0.941 63.002 62.100 -0.065 0.000 1.136 142 T CB -0.196 68.655 68.868 -0.029 0.000 0.864 142 T HN 0.485 nan 8.240 nan 0.000 0.467 143 M N 0.324 119.891 119.600 -0.054 0.000 2.065 143 M HA -0.053 4.446 4.480 0.031 0.000 0.259 143 M C 1.975 178.251 176.300 -0.039 0.000 1.069 143 M CA 1.838 57.122 55.300 -0.026 0.000 1.110 143 M CB -0.226 32.381 32.600 0.012 0.000 1.328 143 M HN 0.186 nan 8.290 nan 0.000 0.405 144 I N 0.433 120.982 120.570 -0.035 0.000 2.202 144 I HA -0.233 3.956 4.170 0.031 0.000 0.242 144 I C 2.389 178.484 176.117 -0.038 0.000 1.091 144 I CA 1.439 62.730 61.300 -0.015 0.000 1.368 144 I CB -1.389 36.632 38.000 0.035 0.000 1.058 144 I HN 0.333 nan 8.210 nan 0.000 0.410 145 K N 1.454 121.833 120.400 -0.035 0.000 2.031 145 K HA -0.146 4.193 4.320 0.031 0.000 0.205 145 K C 1.483 178.050 176.600 -0.055 0.000 1.049 145 K CA 1.709 57.974 56.287 -0.037 0.000 0.939 145 K CB -0.122 32.363 32.500 -0.026 0.000 0.717 145 K HN 0.180 nan 8.250 nan 0.000 0.438 146 D N -1.360 119.010 120.400 -0.050 0.000 2.346 146 D HA 0.081 4.740 4.640 0.031 0.000 0.206 146 D C 1.544 177.813 176.300 -0.052 0.000 1.001 146 D CA 1.031 55.001 54.000 -0.050 0.000 0.871 146 D CB 0.404 41.184 40.800 -0.034 0.000 0.943 146 D HN 0.436 nan 8.370 nan 0.000 0.518 147 G N -0.055 108.712 108.800 -0.055 0.000 2.641 147 G HA2 0.101 4.080 3.960 0.031 0.000 0.207 147 G HA3 0.101 4.080 3.960 0.031 0.000 0.207 147 G C 1.344 176.192 174.900 -0.085 0.000 1.137 147 G CA -0.039 45.027 45.100 -0.056 0.000 0.824 147 G HN 0.196 nan 8.290 nan 0.000 0.547 148 L N 0.615 121.759 121.223 -0.132 0.000 2.966 148 L HA 0.288 4.647 4.340 0.031 0.000 0.262 148 L C 0.069 176.739 176.870 -0.334 0.000 1.165 148 L CA 0.073 54.755 54.840 -0.263 0.000 0.978 148 L CB 1.137 42.984 42.059 -0.354 0.000 1.337 148 L HN -0.077 nan 8.230 nan 0.000 0.563 149 T N 0.011 114.461 114.554 -0.172 0.000 2.795 149 T HA 0.171 4.540 4.350 0.031 0.000 0.282 149 T C -0.512 174.135 174.700 -0.088 0.000 0.980 149 T CA -0.320 61.721 62.100 -0.099 0.000 1.012 149 T CB 1.924 70.763 68.868 -0.048 0.000 0.936 149 T HN -0.028 nan 8.240 nan 0.000 0.457 150 D N 1.793 122.169 120.400 -0.041 0.000 2.425 150 D HA 0.337 4.995 4.640 0.031 0.000 0.247 150 D C 0.981 177.148 176.300 -0.220 0.000 1.147 150 D CA -0.204 53.751 54.000 -0.074 0.000 0.879 150 D CB 0.711 41.532 40.800 0.034 0.000 1.179 150 D HN 0.539 nan 8.370 nan 0.000 0.456 151 A N 3.181 125.728 122.820 -0.456 0.000 2.169 151 A HA 0.016 4.354 4.320 0.031 0.000 0.212 151 A C 1.214 178.374 177.584 -0.708 0.000 1.153 151 A CA 0.551 52.214 52.037 -0.624 0.000 0.756 151 A CB -0.363 18.171 19.000 -0.778 0.000 0.813 151 A HN 0.615 nan 8.150 nan 0.000 0.471 152 F N -2.916 116.936 119.950 -0.164 0.000 2.383 152 F HA 0.184 4.730 4.527 0.031 0.000 0.287 152 F C 1.704 177.166 175.800 -0.562 0.000 1.069 152 F CA 0.499 58.297 58.000 -0.337 0.000 1.402 152 F CB -0.429 38.358 39.000 -0.355 0.000 1.116 152 F HN 0.207 nan 8.300 nan 0.000 0.549 153 Y N -0.287 119.904 120.300 -0.181 0.000 2.497 153 Y HA 0.375 4.943 4.550 0.031 0.000 0.265 153 Y C 2.053 177.669 175.900 -0.473 0.000 1.111 153 Y CA 0.270 58.099 58.100 -0.452 0.000 1.288 153 Y CB -0.022 37.860 38.460 -0.963 0.000 1.082 153 Y HN 0.149 nan 8.280 nan 0.000 0.536 154 G N -0.050 108.610 108.800 -0.233 0.000 2.162 154 G HA2 -0.332 3.646 3.960 0.031 0.000 0.260 154 G HA3 -0.332 3.646 3.960 0.031 0.000 0.260 154 G C -0.171 174.739 174.900 0.017 0.000 0.976 154 G CA 0.511 45.548 45.100 -0.104 0.000 0.655 154 G HN 0.413 nan 8.290 nan 0.000 0.533 155 Y N -0.674 119.690 120.300 0.106 0.000 2.567 155 Y HA 0.816 5.384 4.550 0.031 0.000 0.333 155 Y C 0.483 176.434 175.900 0.085 0.000 1.106 155 Y CA -3.057 55.105 58.100 0.103 0.000 1.157 155 Y CB 0.397 38.911 38.460 0.091 0.000 1.277 155 Y HN 0.265 nan 8.280 nan 0.000 0.490 156 H N 2.660 121.888 119.070 0.263 0.000 2.836 156 H HA 0.052 4.627 4.556 0.031 0.000 0.368 156 H C 1.121 176.431 175.328 -0.029 0.000 1.164 156 H CA 0.327 56.442 56.048 0.111 0.000 1.425 156 H CB 1.045 30.893 29.762 0.143 0.000 1.414 156 H HN 0.830 nan 8.280 nan 0.000 0.614 157 M N 2.984 122.530 119.600 -0.092 0.000 2.144 157 M HA -0.137 4.362 4.480 0.031 0.000 0.260 157 M C 2.371 178.439 176.300 -0.387 0.000 1.067 157 M CA 1.508 56.780 55.300 -0.047 0.000 1.095 157 M CB -1.635 31.028 32.600 0.106 0.000 1.365 157 M HN 0.802 nan 8.290 nan 0.000 0.406 158 G N -0.488 107.970 108.800 -0.569 0.000 2.442 158 G HA2 -0.222 3.757 3.960 0.031 0.000 0.219 158 G HA3 -0.222 3.757 3.960 0.031 0.000 0.219 158 G C 1.546 175.753 174.900 -1.155 0.000 1.141 158 G CA 1.591 45.588 45.100 -1.838 0.000 0.763 158 G HN 0.434 nan 8.290 nan 0.000 0.554 159 T N 0.799 114.912 114.554 -0.734 0.000 2.867 159 T HA -0.116 4.252 4.350 0.031 0.000 0.268 159 T C 2.797 177.133 174.700 -0.606 0.000 1.057 159 T CA 1.969 63.697 62.100 -0.620 0.000 1.136 159 T CB -0.428 67.965 68.868 -0.792 0.000 0.874 159 T HN 0.605 nan 8.240 nan 0.000 0.466 160 T N 0.667 114.944 114.554 -0.461 0.000 2.867 160 T HA 0.098 4.467 4.350 0.031 0.000 0.268 160 T C 2.250 176.730 174.700 -0.367 0.000 1.057 160 T CA 0.998 62.920 62.100 -0.296 0.000 1.136 160 T CB -0.452 68.345 68.868 -0.119 0.000 0.874 160 T HN 0.290 nan 8.240 nan 0.000 0.466 161 A N 1.937 124.393 122.820 -0.607 0.000 1.902 161 A HA -0.089 4.250 4.320 0.031 0.000 0.217 161 A C 2.463 179.832 177.584 -0.358 0.000 1.181 161 A CA 1.465 53.141 52.037 -0.601 0.000 0.623 161 A CB -0.539 17.770 19.000 -1.152 0.000 0.818 161 A HN 0.509 nan 8.150 nan 0.000 0.443 162 E N 0.417 120.405 120.200 -0.353 0.000 2.106 162 E HA -0.160 4.208 4.350 0.031 0.000 0.192 162 E C 1.704 178.204 176.600 -0.166 0.000 0.984 162 E CA 1.065 57.337 56.400 -0.213 0.000 0.806 162 E CB -0.454 29.126 29.700 -0.199 0.000 0.750 162 E HN 0.571 nan 8.360 nan 0.000 0.458 163 N N 0.735 119.313 118.700 -0.204 0.000 2.069 163 N HA -0.132 4.627 4.740 0.031 0.000 0.191 163 N C 2.053 177.534 175.510 -0.049 0.000 1.031 163 N CA 0.913 53.885 53.050 -0.131 0.000 0.852 163 N CB -0.528 37.871 38.487 -0.147 0.000 1.018 163 N HN 0.008 nan 8.380 nan 0.000 0.423 164 V N 1.436 121.311 119.914 -0.065 0.000 2.343 164 V HA -0.174 3.965 4.120 0.031 0.000 0.247 164 V C 2.392 178.521 176.094 0.059 0.000 1.051 164 V CA 1.742 64.046 62.300 0.006 0.000 1.036 164 V CB -0.983 30.766 31.823 -0.122 0.000 0.654 164 V HN 0.309 nan 8.190 nan 0.000 0.451 165 A N -0.524 122.284 122.820 -0.020 0.000 1.933 165 A HA -0.246 4.093 4.320 0.031 0.000 0.218 165 A C 2.321 179.937 177.584 0.054 0.000 1.175 165 A CA 2.001 54.046 52.037 0.013 0.000 0.628 165 A CB -0.416 18.568 19.000 -0.026 0.000 0.814 165 A HN 0.526 nan 8.150 nan 0.000 0.444 166 K N -1.035 119.380 120.400 0.024 0.000 2.025 166 K HA -0.150 4.189 4.320 0.031 0.000 0.207 166 K C 2.404 179.031 176.600 0.045 0.000 1.049 166 K CA 1.545 57.845 56.287 0.020 0.000 0.933 166 K CB -0.155 32.338 32.500 -0.012 0.000 0.714 166 K HN 0.608 nan 8.250 nan 0.000 0.438 167 Q N -0.875 118.974 119.800 0.083 0.000 2.119 167 Q HA -0.159 4.200 4.340 0.031 0.000 0.201 167 Q C 1.007 177.029 176.000 0.036 0.000 0.972 167 Q CA 1.366 57.210 55.803 0.069 0.000 0.847 167 Q CB 0.113 28.934 28.738 0.139 0.000 0.903 167 Q HN 0.362 nan 8.270 nan 0.000 0.433 168 W N 0.502 121.777 121.300 -0.041 0.000 3.278 168 W HA 0.147 4.826 4.660 0.033 0.000 0.308 168 W C -0.102 176.402 176.519 -0.026 0.000 1.253 168 W CA -0.133 57.191 57.345 -0.034 0.000 1.759 168 W CB 0.698 30.135 29.460 -0.037 0.000 1.093 168 W HN 0.078 nan 8.180 nan 0.000 0.648 169 Q N 0.125 120.008 119.800 0.137 0.000 2.463 169 Q HA -0.202 4.157 4.340 0.031 0.000 0.299 169 Q C -0.596 175.460 176.000 0.095 0.000 1.353 169 Q CA 0.910 56.761 55.803 0.080 0.000 0.828 169 Q CB -2.496 26.266 28.738 0.041 0.000 1.157 169 Q HN 0.392 nan 8.270 nan 0.000 0.436 170 L N 1.097 122.380 121.223 0.101 0.000 2.255 170 L HA 0.293 4.652 4.340 0.031 0.000 0.289 170 L C 1.153 178.051 176.870 0.047 0.000 1.046 170 L CA -0.405 54.479 54.840 0.073 0.000 0.816 170 L CB 1.167 43.255 42.059 0.049 0.000 1.197 170 L HN 0.262 nan 8.230 nan 0.000 0.427 171 S N 2.174 117.902 115.700 0.047 0.000 2.584 171 S HA 0.106 4.594 4.470 0.031 0.000 0.270 171 S C 1.099 175.722 174.600 0.040 0.000 1.346 171 S CA -0.557 57.667 58.200 0.039 0.000 1.018 171 S CB 1.387 64.611 63.200 0.040 0.000 0.899 171 S HN 0.723 nan 8.310 nan 0.000 0.542 172 R N 1.244 121.766 120.500 0.036 0.000 2.103 172 R HA -0.149 4.210 4.340 0.031 0.000 0.242 172 R C 1.226 177.556 176.300 0.049 0.000 1.142 172 R CA 2.461 58.585 56.100 0.041 0.000 0.960 172 R CB -1.165 29.156 30.300 0.034 0.000 0.858 172 R HN 0.800 nan 8.270 nan 0.000 0.439 173 D N -0.039 120.389 120.400 0.046 0.000 2.117 173 D HA -0.172 4.487 4.640 0.031 0.000 0.197 173 D C 1.701 178.040 176.300 0.065 0.000 0.987 173 D CA 1.607 55.637 54.000 0.050 0.000 0.829 173 D CB -0.280 40.545 40.800 0.042 0.000 0.961 173 D HN 0.543 nan 8.370 nan 0.000 0.460 174 E N 0.408 120.649 120.200 0.067 0.000 2.051 174 E HA -0.209 4.160 4.350 0.031 0.000 0.192 174 E C 1.950 178.620 176.600 0.115 0.000 0.991 174 E CA 0.910 57.362 56.400 0.087 0.000 0.799 174 E CB 0.081 29.827 29.700 0.076 0.000 0.748 174 E HN 0.300 nan 8.360 nan 0.000 0.449 175 Q N 0.233 120.086 119.800 0.089 0.000 2.061 175 Q HA -0.202 4.156 4.340 0.031 0.000 0.204 175 Q C 1.904 177.997 176.000 0.155 0.000 0.984 175 Q CA 1.682 57.546 55.803 0.101 0.000 0.846 175 Q CB -0.071 28.707 28.738 0.066 0.000 0.902 175 Q HN 0.325 nan 8.270 nan 0.000 0.421 176 D N 0.248 120.717 120.400 0.115 0.000 2.144 176 D HA -0.107 4.551 4.640 0.031 0.000 0.199 176 D C 1.779 178.144 176.300 0.108 0.000 0.984 176 D CA 1.289 55.352 54.000 0.105 0.000 0.834 176 D CB -0.221 40.621 40.800 0.070 0.000 0.955 176 D HN 0.269 nan 8.370 nan 0.000 0.465 177 A N 0.333 123.218 122.820 0.110 0.000 1.902 177 A HA -0.170 4.169 4.320 0.031 0.000 0.217 177 A C 2.139 179.788 177.584 0.109 0.000 1.181 177 A CA 1.048 53.139 52.037 0.091 0.000 0.623 177 A CB -1.047 18.005 19.000 0.086 0.000 0.818 177 A HN 0.292 nan 8.150 nan 0.000 0.443 178 F N 0.914 120.883 119.950 0.032 0.000 2.134 178 F HA -0.079 4.466 4.527 0.030 0.000 0.299 178 F C 2.501 178.319 175.800 0.031 0.000 1.097 178 F CA 1.411 59.431 58.000 0.034 0.000 1.264 178 F CB -0.279 38.745 39.000 0.040 0.000 1.001 178 F HN 0.259 nan 8.300 nan 0.000 0.479 179 A N 0.004 122.991 122.820 0.280 0.000 1.877 179 A HA -0.151 4.188 4.320 0.031 0.000 0.216 179 A C 2.245 179.838 177.584 0.015 0.000 1.186 179 A CA 2.052 54.185 52.037 0.159 0.000 0.620 179 A CB -1.414 17.687 19.000 0.169 0.000 0.822 179 A HN 0.282 nan 8.150 nan 0.000 0.443 180 V N -0.095 119.826 119.914 0.012 0.000 2.407 180 V HA -0.244 3.895 4.120 0.031 0.000 0.248 180 V C 3.006 179.062 176.094 -0.064 0.000 1.055 180 V CA 1.855 64.144 62.300 -0.019 0.000 1.049 180 V CB -1.240 30.580 31.823 -0.005 0.000 0.662 180 V HN 0.622 nan 8.190 nan 0.000 0.455 181 A N -0.672 122.084 122.820 -0.107 0.000 1.933 181 A HA -0.221 4.118 4.320 0.031 0.000 0.218 181 A C 2.556 180.020 177.584 -0.199 0.000 1.175 181 A CA 2.116 54.057 52.037 -0.160 0.000 0.628 181 A CB -0.683 18.192 19.000 -0.209 0.000 0.814 181 A HN 0.485 nan 8.150 nan 0.000 0.444 182 S N -1.021 114.525 115.700 -0.257 0.000 2.356 182 S HA -0.191 4.297 4.470 0.031 0.000 0.223 182 S C 2.212 176.762 174.600 -0.083 0.000 1.032 182 S CA 1.524 59.605 58.200 -0.199 0.000 1.005 182 S CB -0.375 62.725 63.200 -0.167 0.000 0.867 182 S HN 0.593 nan 8.310 nan 0.000 0.449 183 Q N 1.153 120.915 119.800 -0.064 0.000 2.061 183 Q HA -0.099 4.260 4.340 0.031 0.000 0.204 183 Q C 1.999 177.975 176.000 -0.040 0.000 0.984 183 Q CA 1.724 57.503 55.803 -0.039 0.000 0.846 183 Q CB -0.884 27.829 28.738 -0.042 0.000 0.902 183 Q HN 0.715 nan 8.270 nan 0.000 0.421 184 N N 0.342 119.009 118.700 -0.056 0.000 2.188 184 N HA -0.115 4.643 4.740 0.031 0.000 0.184 184 N C 1.769 177.242 175.510 -0.062 0.000 1.018 184 N CA 0.668 53.681 53.050 -0.061 0.000 0.858 184 N CB 0.047 38.498 38.487 -0.060 0.000 0.989 184 N HN 0.183 nan 8.380 nan 0.000 0.426 185 K N 0.884 121.248 120.400 -0.060 0.000 2.025 185 K HA -0.017 4.322 4.320 0.031 0.000 0.207 185 K C 2.223 178.816 176.600 -0.012 0.000 1.049 185 K CA 1.073 57.329 56.287 -0.052 0.000 0.933 185 K CB -0.101 32.360 32.500 -0.064 0.000 0.714 185 K HN 0.124 nan 8.250 nan 0.000 0.438 186 A N 1.649 124.496 122.820 0.044 0.000 1.902 186 A HA -0.245 4.094 4.320 0.031 0.000 0.217 186 A C 2.080 179.748 177.584 0.139 0.000 1.181 186 A CA 1.809 53.954 52.037 0.179 0.000 0.623 186 A CB -0.494 18.604 19.000 0.163 0.000 0.818 186 A HN 0.448 nan 8.150 nan 0.000 0.443 187 E N -0.064 120.141 120.200 0.007 0.000 2.077 187 E HA -0.124 4.245 4.350 0.031 0.000 0.193 187 E C 2.104 178.627 176.600 -0.128 0.000 0.989 187 E CA 1.151 57.476 56.400 -0.125 0.000 0.800 187 E CB -0.297 29.257 29.700 -0.243 0.000 0.746 187 E HN 0.515 nan 8.360 nan 0.000 0.452 188 A N 1.321 124.081 122.820 -0.100 0.000 1.877 188 A HA -0.107 4.231 4.320 0.031 0.000 0.216 188 A C 2.457 179.969 177.584 -0.120 0.000 1.186 188 A CA 1.963 53.937 52.037 -0.105 0.000 0.620 188 A CB -0.957 17.989 19.000 -0.091 0.000 0.822 188 A HN 0.441 nan 8.150 nan 0.000 0.443 189 A N -0.791 121.938 122.820 -0.151 0.000 1.902 189 A HA -0.239 4.100 4.320 0.031 0.000 0.217 189 A C 2.225 179.616 177.584 -0.322 0.000 1.181 189 A CA 1.938 53.784 52.037 -0.318 0.000 0.623 189 A CB -0.638 18.037 19.000 -0.542 0.000 0.818 189 A HN 0.697 nan 8.150 nan 0.000 0.443 190 Q N -0.155 119.599 119.800 -0.077 0.000 2.020 190 Q HA -0.221 4.137 4.340 0.031 0.000 0.202 190 Q C 1.995 178.012 176.000 0.029 0.000 0.982 190 Q CA 1.993 57.878 55.803 0.138 0.000 0.838 190 Q CB -0.179 28.741 28.738 0.304 0.000 0.899 190 Q HN 0.661 nan 8.270 nan 0.000 0.423 191 K N 0.098 120.483 120.400 -0.024 0.000 2.103 191 K HA -0.155 4.184 4.320 0.031 0.000 0.207 191 K C 1.524 178.099 176.600 -0.043 0.000 1.048 191 K CA 1.390 57.657 56.287 -0.033 0.000 0.930 191 K CB 0.007 32.465 32.500 -0.071 0.000 0.716 191 K HN 0.276 nan 8.250 nan 0.000 0.444 192 D N -0.879 119.475 120.400 -0.077 0.000 2.347 192 D HA -0.004 4.655 4.640 0.031 0.000 0.215 192 D C 1.009 177.262 176.300 -0.078 0.000 0.976 192 D CA 0.950 54.903 54.000 -0.079 0.000 0.884 192 D CB 0.484 41.223 40.800 -0.103 0.000 0.915 192 D HN 0.438 nan 8.370 nan 0.000 0.526 193 G N 0.777 109.528 108.800 -0.081 0.000 2.141 193 G HA2 -0.330 3.648 3.960 0.031 0.000 0.231 193 G HA3 -0.330 3.648 3.960 0.031 0.000 0.231 193 G C 1.165 175.997 174.900 -0.114 0.000 0.984 193 G CA 0.058 45.120 45.100 -0.063 0.000 0.660 193 G HN 0.314 nan 8.290 nan 0.000 0.525 194 R N -0.905 119.454 120.500 -0.235 0.000 2.285 194 R HA 0.139 4.498 4.340 0.031 0.000 0.213 194 R C 1.458 177.549 176.300 -0.348 0.000 1.068 194 R CA 1.086 56.994 56.100 -0.320 0.000 1.004 194 R CB -0.221 29.833 30.300 -0.409 0.000 0.873 194 R HN 0.449 nan 8.270 nan 0.000 0.467 195 F N 0.208 120.137 119.950 -0.035 0.000 2.749 195 F HA 0.168 4.711 4.527 0.027 0.000 0.300 195 F C 1.743 177.486 175.800 -0.095 0.000 1.103 195 F CA 0.078 58.047 58.000 -0.052 0.000 1.342 195 F CB 0.094 39.082 39.000 -0.020 0.000 1.098 195 F HN -0.198 nan 8.300 nan 0.000 0.586 196 K N 0.362 120.785 120.400 0.039 0.000 2.057 196 K HA -0.156 4.183 4.320 0.031 0.000 0.207 196 K C 1.412 177.941 176.600 -0.118 0.000 1.049 196 K CA 1.608 57.886 56.287 -0.016 0.000 0.931 196 K CB -0.191 32.299 32.500 -0.017 0.000 0.714 196 K HN 0.112 nan 8.250 nan 0.000 0.440 197 D N 0.863 121.142 120.400 -0.202 0.000 2.117 197 D HA -0.178 4.480 4.640 0.031 0.000 0.197 197 D C 1.945 177.756 176.300 -0.814 0.000 0.987 197 D CA 1.385 55.146 54.000 -0.398 0.000 0.829 197 D CB -0.069 40.514 40.800 -0.361 0.000 0.961 197 D HN 0.473 nan 8.370 nan 0.000 0.460 198 E N 0.433 120.128 120.200 -0.842 0.000 2.112 198 E HA -0.071 4.297 4.350 0.031 0.000 0.190 198 E C 0.895 177.326 176.600 -0.280 0.000 0.979 198 E CA 0.269 56.173 56.400 -0.827 0.000 0.814 198 E CB -0.067 29.448 29.700 -0.309 0.000 0.762 198 E HN 0.204 nan 8.360 nan 0.000 0.460 199 I N 2.512 122.997 120.570 -0.142 0.000 2.556 199 I HA 0.032 4.220 4.170 0.031 0.000 0.284 199 I C -0.181 175.917 176.117 -0.032 0.000 1.114 199 I CA -0.394 60.882 61.300 -0.040 0.000 1.418 199 I CB 1.543 39.551 38.000 0.013 0.000 1.394 199 I HN 0.001 nan 8.210 nan 0.000 0.552 200 V N 9.138 129.058 119.914 0.010 0.000 2.435 200 V HA 0.486 4.625 4.120 0.031 0.000 0.290 200 V C -2.220 173.917 176.094 0.072 0.000 1.030 200 V CA -2.039 60.279 62.300 0.029 0.000 0.881 200 V CB 1.848 33.691 31.823 0.034 0.000 0.983 200 V HN 0.527 nan 8.190 nan 0.000 0.445 201 P HA 0.259 nan 4.420 nan 0.000 0.272 201 P C -1.466 175.923 177.300 0.148 0.000 1.223 201 P CA 0.092 63.256 63.100 0.107 0.000 0.784 201 P CB 0.333 32.068 31.700 0.059 0.000 0.923 202 F N 2.594 122.578 119.950 0.058 0.000 2.507 202 F HA 0.480 5.018 4.527 0.019 0.000 0.325 202 F C -0.934 174.906 175.800 0.066 0.000 1.116 202 F CA -1.015 57.002 58.000 0.028 0.000 0.930 202 F CB 1.012 39.991 39.000 -0.036 0.000 1.146 202 F HN 0.056 nan 8.300 nan 0.000 0.447 203 I N 7.352 127.471 120.570 -0.752 0.000 2.297 203 I HA 0.205 4.394 4.170 0.031 0.000 0.291 203 I C -0.484 175.311 176.117 -0.537 0.000 1.033 203 I CA -0.650 60.385 61.300 -0.441 0.000 1.253 203 I CB 0.971 38.761 38.000 -0.349 0.000 1.396 203 I HN 0.265 nan 8.210 nan 0.000 0.476 204 V N 7.969 127.848 119.914 -0.059 0.000 2.405 204 V HA 0.140 4.279 4.120 0.031 0.000 0.264 204 V C 0.840 176.946 176.094 0.020 0.000 1.048 204 V CA -0.700 61.678 62.300 0.131 0.000 0.966 204 V CB 0.086 32.084 31.823 0.290 0.000 1.015 204 V HN 0.601 nan 8.190 nan 0.000 0.477 205 K N 3.340 123.732 120.400 -0.012 0.000 2.295 205 K HA 0.615 4.954 4.320 0.031 0.000 0.270 205 K C 0.441 177.047 176.600 0.011 0.000 1.011 205 K CA 0.047 56.321 56.287 -0.021 0.000 0.953 205 K CB 1.179 33.658 32.500 -0.035 0.000 0.956 205 K HN 0.890 nan 8.250 nan 0.000 0.477 206 G N 0.799 109.600 108.800 0.002 0.000 2.732 206 G HA2 0.125 4.104 3.960 0.031 0.000 0.296 206 G HA3 0.125 4.104 3.960 0.031 0.000 0.296 206 G C 0.220 175.120 174.900 0.001 0.000 1.448 206 G CA -0.805 44.299 45.100 0.007 0.000 0.911 206 G HN 0.515 nan 8.290 nan 0.000 0.528 207 R N 0.883 121.384 120.500 0.002 0.000 2.120 207 R HA -0.043 4.315 4.340 0.031 0.000 0.234 207 R C 0.781 177.080 176.300 -0.001 0.000 1.123 207 R CA 0.855 56.956 56.100 0.000 0.000 0.975 207 R CB -0.191 30.110 30.300 0.001 0.000 0.866 207 R HN 0.440 nan 8.270 nan 0.000 0.446 208 K N 0.699 121.098 120.400 -0.001 0.000 2.675 208 K HA 0.289 4.627 4.320 0.031 0.000 0.213 208 K C -0.303 176.296 176.600 -0.002 0.000 1.074 208 K CA 0.279 56.565 56.287 -0.002 0.000 1.172 208 K CB 1.026 33.525 32.500 -0.001 0.000 0.927 208 K HN 0.434 nan 8.250 nan 0.000 0.471 209 G N 1.090 109.888 108.800 -0.003 0.000 2.764 209 G HA2 -0.111 3.868 3.960 0.031 0.000 0.678 209 G HA3 -0.111 3.868 3.960 0.031 0.000 0.678 209 G C -1.655 173.242 174.900 -0.005 0.000 1.341 209 G CA -1.168 43.929 45.100 -0.005 0.000 0.836 209 G HN 0.056 nan 8.290 nan 0.000 0.632 210 D N 0.190 120.584 120.400 -0.011 0.000 2.283 210 D HA 0.659 5.318 4.640 0.031 0.000 0.248 210 D C 0.662 176.959 176.300 -0.006 0.000 1.072 210 D CA 0.213 54.204 54.000 -0.015 0.000 0.929 210 D CB 1.514 42.292 40.800 -0.036 0.000 1.182 210 D HN 0.478 nan 8.370 nan 0.000 0.433 211 I N 0.821 121.394 120.570 0.006 0.000 2.466 211 I HA 0.141 4.330 4.170 0.031 0.000 0.289 211 I C -0.167 175.972 176.117 0.036 0.000 1.026 211 I CA -0.590 60.723 61.300 0.021 0.000 1.078 211 I CB 2.062 40.083 38.000 0.035 0.000 1.249 211 I HN -0.002 nan 8.210 nan 0.000 0.429 212 T N 5.644 120.215 114.554 0.029 0.000 2.743 212 T HA 0.370 4.739 4.350 0.031 0.000 0.293 212 T C -0.074 174.676 174.700 0.084 0.000 0.945 212 T CA -0.364 61.763 62.100 0.045 0.000 1.030 212 T CB 1.176 70.056 68.868 0.020 0.000 0.912 212 T HN 0.189 nan 8.240 nan 0.000 0.483 213 V N 4.784 124.798 119.914 0.166 0.000 2.347 213 V HA 0.381 4.520 4.120 0.031 0.000 0.280 213 V C 0.249 176.446 176.094 0.172 0.000 1.021 213 V CA -0.672 61.727 62.300 0.165 0.000 0.847 213 V CB 1.307 33.273 31.823 0.239 0.000 0.990 213 V HN 1.028 nan 8.190 nan 0.000 0.444 214 D N 2.718 123.177 120.400 0.098 0.000 2.563 214 D HA 0.352 5.011 4.640 0.031 0.000 0.256 214 D C -0.036 176.303 176.300 0.065 0.000 1.400 214 D CA 0.160 54.213 54.000 0.089 0.000 0.800 214 D CB 0.861 41.702 40.800 0.068 0.000 1.145 214 D HN 0.552 nan 8.370 nan 0.000 0.501 215 A N 0.120 122.967 122.820 0.046 0.000 2.414 215 A HA 0.502 4.840 4.320 0.031 0.000 0.306 215 A C -0.824 176.758 177.584 -0.003 0.000 1.054 215 A CA -0.748 51.311 52.037 0.037 0.000 0.724 215 A CB 1.233 20.260 19.000 0.046 0.000 1.267 215 A HN -0.006 nan 8.150 nan 0.000 0.418 216 D N 2.217 122.602 120.400 -0.024 0.000 2.368 216 D HA 0.047 4.706 4.640 0.031 0.000 0.268 216 D C 1.068 177.355 176.300 -0.021 0.000 1.298 216 D CA 0.534 54.497 54.000 -0.062 0.000 0.938 216 D CB 0.861 41.557 40.800 -0.174 0.000 1.101 216 D HN 0.765 nan 8.370 nan 0.000 0.509 217 E N 1.794 121.973 120.200 -0.034 0.000 2.478 217 E HA -0.175 4.193 4.350 0.031 0.000 0.194 217 E C 1.188 177.811 176.600 0.039 0.000 1.045 217 E CA 0.170 56.551 56.400 -0.032 0.000 0.868 217 E CB -0.060 29.589 29.700 -0.085 0.000 0.885 217 E HN 0.441 nan 8.360 nan 0.000 0.505 218 Y N 1.796 122.053 120.300 -0.072 0.000 2.475 218 Y HA 0.209 4.777 4.550 0.031 0.000 0.289 218 Y C 0.597 176.487 175.900 -0.017 0.000 1.121 218 Y CA -0.513 57.561 58.100 -0.044 0.000 1.257 218 Y CB 0.248 38.683 38.460 -0.041 0.000 1.026 218 Y HN -0.097 nan 8.280 nan 0.000 0.555 219 I N 2.833 123.398 120.570 -0.009 0.000 2.668 219 I HA -0.040 4.148 4.170 0.031 0.000 0.285 219 I C 0.116 176.240 176.117 0.012 0.000 1.168 219 I CA 0.588 61.883 61.300 -0.009 0.000 1.424 219 I CB 0.350 38.422 38.000 0.120 0.000 1.377 219 I HN -0.011 nan 8.210 nan 0.000 0.560 220 R N 5.478 125.960 120.500 -0.031 0.000 2.202 220 R HA 0.331 4.690 4.340 0.031 0.000 0.334 220 R C -0.803 175.586 176.300 0.149 0.000 1.036 220 R CA -0.875 55.223 56.100 -0.004 0.000 0.878 220 R CB 0.511 30.754 30.300 -0.095 0.000 1.067 220 R HN 0.447 nan 8.270 nan 0.000 0.457 221 H N 0.914 119.953 119.070 -0.050 0.000 2.646 221 H HA 0.184 4.758 4.556 0.030 0.000 0.325 221 H C 1.300 176.609 175.328 -0.031 0.000 1.075 221 H CA 0.158 56.188 56.048 -0.031 0.000 1.421 221 H CB 1.355 31.105 29.762 -0.021 0.000 1.461 221 H HN 0.929 nan 8.280 nan 0.000 0.525 222 G N 2.003 110.833 108.800 0.051 0.000 2.221 222 G HA2 -0.189 3.790 3.960 0.031 0.000 0.265 222 G HA3 -0.189 3.790 3.960 0.031 0.000 0.265 222 G C 0.445 175.350 174.900 0.008 0.000 1.041 222 G CA 0.059 45.170 45.100 0.019 0.000 0.807 222 G HN 0.925 nan 8.290 nan 0.000 0.502 223 A N 0.364 123.184 122.820 0.000 0.000 2.546 223 A HA 0.605 4.944 4.320 0.031 0.000 0.243 223 A C 1.064 178.642 177.584 -0.009 0.000 1.063 223 A CA 1.323 53.355 52.037 -0.009 0.000 0.757 223 A CB 0.168 19.156 19.000 -0.020 0.000 0.991 223 A HN 1.942 nan 8.150 nan 0.000 0.503 224 T N 0.807 115.358 114.554 -0.005 0.000 2.895 224 T HA 0.437 4.806 4.350 0.031 0.000 0.283 224 T C 0.851 175.552 174.700 0.002 0.000 1.014 224 T CA -0.546 61.553 62.100 -0.002 0.000 1.037 224 T CB 1.099 69.967 68.868 -0.001 0.000 1.006 224 T HN 0.625 nan 8.240 nan 0.000 0.468 225 L N 1.240 122.466 121.223 0.005 0.000 2.093 225 L HA 0.060 4.419 4.340 0.031 0.000 0.208 225 L C 1.860 178.738 176.870 0.012 0.000 1.085 225 L CA 1.903 56.749 54.840 0.011 0.000 0.755 225 L CB -0.951 41.115 42.059 0.013 0.000 0.904 225 L HN 0.742 nan 8.230 nan 0.000 0.435 226 D N -0.548 119.857 120.400 0.008 0.000 2.104 226 D HA -0.195 4.464 4.640 0.031 0.000 0.194 226 D C 2.386 178.690 176.300 0.008 0.000 0.994 226 D CA 1.822 55.827 54.000 0.008 0.000 0.830 226 D CB -0.297 40.507 40.800 0.005 0.000 0.959 226 D HN 0.579 nan 8.370 nan 0.000 0.452 227 S N -0.213 115.490 115.700 0.005 0.000 2.406 227 S HA -0.088 4.401 4.470 0.031 0.000 0.228 227 S C 2.005 176.609 174.600 0.007 0.000 1.020 227 S CA 0.586 58.788 58.200 0.004 0.000 0.965 227 S CB -0.187 63.013 63.200 -0.000 0.000 0.798 227 S HN 0.048 nan 8.310 nan 0.000 0.488 228 M N 2.128 121.735 119.600 0.011 0.000 2.108 228 M HA 0.048 4.547 4.480 0.031 0.000 0.261 228 M C 2.614 178.928 176.300 0.023 0.000 1.066 228 M CA 1.757 57.069 55.300 0.019 0.000 1.107 228 M CB -1.741 30.875 32.600 0.026 0.000 1.356 228 M HN 0.574 nan 8.290 nan 0.000 0.406 229 A N -0.487 122.345 122.820 0.021 0.000 2.066 229 A HA -0.116 4.222 4.320 0.031 0.000 0.218 229 A C 2.100 179.693 177.584 0.016 0.000 1.157 229 A CA 1.187 53.237 52.037 0.021 0.000 0.670 229 A CB -0.420 18.592 19.000 0.019 0.000 0.804 229 A HN 0.476 nan 8.150 nan 0.000 0.453 230 K N -0.515 119.892 120.400 0.011 0.000 2.426 230 K HA 0.239 4.578 4.320 0.031 0.000 0.193 230 K C -0.252 176.351 176.600 0.005 0.000 1.028 230 K CA -0.188 56.103 56.287 0.007 0.000 1.047 230 K CB -0.064 32.438 32.500 0.005 0.000 0.821 230 K HN 0.430 nan 8.250 nan 0.000 0.513 231 L N 1.726 122.954 121.223 0.008 0.000 2.439 231 L HA 0.108 4.467 4.340 0.031 0.000 0.269 231 L C 0.464 177.334 176.870 0.000 0.000 1.179 231 L CA -0.170 54.672 54.840 0.004 0.000 0.828 231 L CB 0.331 42.395 42.059 0.009 0.000 1.106 231 L HN -0.014 nan 8.230 nan 0.000 0.467 232 R N 2.389 122.882 120.500 -0.012 0.000 2.459 232 R HA 0.309 4.667 4.340 0.031 0.000 0.281 232 R C -2.255 174.028 176.300 -0.029 0.000 1.050 232 R CA -1.599 54.489 56.100 -0.018 0.000 1.055 232 R CB 0.492 30.776 30.300 -0.026 0.000 1.045 232 R HN 0.334 nan 8.270 nan 0.000 0.495 233 P HA -0.030 nan 4.420 nan 0.000 0.265 233 P C -0.536 176.708 177.300 -0.094 0.000 1.193 233 P CA 0.349 63.436 63.100 -0.021 0.000 0.765 233 P CB 1.005 32.705 31.700 0.000 0.000 0.823 234 A N 1.864 124.577 122.820 -0.179 0.000 2.220 234 A HA 0.155 4.494 4.320 0.031 0.000 0.211 234 A C 0.845 177.954 177.584 -0.792 0.000 1.176 234 A CA 0.735 52.465 52.037 -0.511 0.000 0.834 234 A CB -0.614 17.962 19.000 -0.708 0.000 0.868 234 A HN 0.516 nan 8.150 nan 0.000 0.488 235 F N -1.188 118.713 119.950 -0.082 0.000 2.819 235 F HA 0.282 4.828 4.527 0.031 0.000 0.325 235 F C 0.067 175.820 175.800 -0.079 0.000 1.041 235 F CA -0.428 57.512 58.000 -0.101 0.000 1.184 235 F CB 0.781 39.692 39.000 -0.148 0.000 1.019 235 F HN 0.121 nan 8.300 nan 0.000 0.590 236 D N -0.474 119.975 120.400 0.082 0.000 2.934 236 D HA 0.287 4.945 4.640 0.031 0.000 0.230 236 D C 0.555 176.860 176.300 0.009 0.000 1.204 236 D CA -0.399 53.620 54.000 0.032 0.000 0.873 236 D CB 1.891 42.698 40.800 0.012 0.000 1.645 236 D HN -0.314 nan 8.370 nan 0.000 0.502 237 K N 1.163 121.565 120.400 0.003 0.000 2.103 237 K HA -0.111 4.228 4.320 0.031 0.000 0.207 237 K C 1.096 177.695 176.600 -0.000 0.000 1.048 237 K CA 1.568 57.854 56.287 -0.002 0.000 0.930 237 K CB -0.075 32.425 32.500 0.000 0.000 0.716 237 K HN 0.670 nan 8.250 nan 0.000 0.444 238 E N -0.456 119.745 120.200 0.001 0.000 2.423 238 E HA 0.205 4.574 4.350 0.031 0.000 0.198 238 E C 0.530 177.131 176.600 0.001 0.000 1.038 238 E CA -0.370 56.030 56.400 0.001 0.000 1.011 238 E CB 0.244 29.944 29.700 -0.000 0.000 1.118 238 E HN 0.109 nan 8.360 nan 0.000 0.451 239 G N 0.016 108.819 108.800 0.006 0.000 2.543 239 G HA2 0.199 4.177 3.960 0.031 0.000 0.290 239 G HA3 0.199 4.177 3.960 0.031 0.000 0.290 239 G C 0.254 175.164 174.900 0.017 0.000 1.310 239 G CA 0.152 45.258 45.100 0.010 0.000 1.025 239 G HN 0.120 nan 8.290 nan 0.000 0.502 240 T N -1.923 112.645 114.554 0.023 0.000 2.969 240 T HA 0.186 4.555 4.350 0.031 0.000 0.258 240 T C 0.373 175.107 174.700 0.057 0.000 0.962 240 T CA -0.023 62.097 62.100 0.032 0.000 0.903 240 T CB 0.079 68.960 68.868 0.022 0.000 1.177 240 T HN 0.207 nan 8.240 nan 0.000 0.511 241 V N 3.921 123.883 119.914 0.080 0.000 2.530 241 V HA 0.547 4.686 4.120 0.031 0.000 0.282 241 V C 0.752 176.960 176.094 0.189 0.000 1.048 241 V CA -0.104 62.290 62.300 0.157 0.000 0.997 241 V CB 0.843 32.770 31.823 0.174 0.000 0.987 241 V HN 0.666 nan 8.190 nan 0.000 0.477 242 T N 1.548 116.207 114.554 0.174 0.000 2.864 242 T HA 0.670 5.039 4.350 0.031 0.000 0.289 242 T C 1.108 175.879 174.700 0.118 0.000 1.082 242 T CA -0.068 62.090 62.100 0.096 0.000 1.009 242 T CB 1.906 70.808 68.868 0.058 0.000 1.234 242 T HN 0.644 nan 8.240 nan 0.000 0.526 243 A N 0.293 123.136 122.820 0.038 0.000 1.986 243 A HA 0.127 4.465 4.320 0.031 0.000 0.220 243 A C 2.263 179.896 177.584 0.082 0.000 1.171 243 A CA 2.201 54.269 52.037 0.053 0.000 0.640 243 A CB -1.628 17.379 19.000 0.012 0.000 0.811 243 A HN 1.179 nan 8.150 nan 0.000 0.451 244 G N 0.264 109.105 108.800 0.069 0.000 2.430 244 G HA2 -0.130 3.849 3.960 0.031 0.000 0.216 244 G HA3 -0.130 3.849 3.960 0.031 0.000 0.216 244 G C 1.006 175.961 174.900 0.092 0.000 1.146 244 G CA 1.029 46.165 45.100 0.060 0.000 0.793 244 G HN 0.780 nan 8.290 nan 0.000 0.537 245 N N -0.035 118.742 118.700 0.130 0.000 2.214 245 N HA 0.470 5.228 4.740 0.031 0.000 0.214 245 N C 0.286 175.917 175.510 0.202 0.000 1.132 245 N CA 0.178 53.326 53.050 0.164 0.000 0.856 245 N CB 0.507 39.089 38.487 0.158 0.000 1.020 245 N HN 0.272 nan 8.380 nan 0.000 0.509 246 A N 0.128 123.065 122.820 0.196 0.000 2.311 246 A HA 0.732 5.071 4.320 0.031 0.000 0.334 246 A C 0.376 177.943 177.584 -0.029 0.000 1.139 246 A CA -0.519 51.590 52.037 0.121 0.000 0.830 246 A CB 0.717 19.924 19.000 0.345 0.000 1.234 246 A HN 0.370 nan 8.150 nan 0.000 0.483 247 S N 0.199 115.736 115.700 -0.271 0.000 2.617 247 S HA 0.595 5.083 4.470 0.031 0.000 0.259 247 S C 0.599 175.167 174.600 -0.054 0.000 1.301 247 S CA 0.011 58.138 58.200 -0.121 0.000 0.984 247 S CB 0.695 63.768 63.200 -0.213 0.000 0.954 247 S HN 1.474 nan 8.310 nan 0.000 0.572 248 G N -0.702 108.073 108.800 -0.042 0.000 2.613 248 G HA2 0.602 4.581 3.960 0.031 0.000 0.303 248 G HA3 0.602 4.581 3.960 0.031 0.000 0.303 248 G C -0.959 173.767 174.900 -0.291 0.000 1.312 248 G CA -1.326 43.671 45.100 -0.171 0.000 1.036 248 G HN 0.734 nan 8.290 nan 0.000 0.513 249 L N 0.457 121.466 121.223 -0.356 0.000 2.289 249 L HA 0.493 4.852 4.340 0.031 0.000 0.285 249 L C -0.417 176.303 176.870 -0.250 0.000 1.049 249 L CA -0.611 54.004 54.840 -0.376 0.000 0.804 249 L CB 1.388 42.974 42.059 -0.787 0.000 1.195 249 L HN 0.490 nan 8.230 nan 0.000 0.428 250 N N 0.792 119.413 118.700 -0.131 0.000 2.708 250 N HA 0.463 5.221 4.740 0.031 0.000 0.257 250 N C -1.897 173.620 175.510 0.012 0.000 1.373 250 N CA -0.914 52.081 53.050 -0.092 0.000 0.843 250 N CB 1.960 40.317 38.487 -0.217 0.000 1.503 250 N HN 0.426 nan 8.380 nan 0.000 0.504 251 D N -0.244 120.189 120.400 0.055 0.000 2.350 251 D HA 0.773 5.431 4.640 0.031 0.000 0.245 251 D C -0.010 176.358 176.300 0.114 0.000 1.036 251 D CA -0.245 53.815 54.000 0.101 0.000 0.848 251 D CB 1.928 42.851 40.800 0.206 0.000 1.307 251 D HN 0.657 nan 8.370 nan 0.000 0.469 252 G N -0.778 108.017 108.800 -0.007 0.000 2.313 252 G HA2 0.614 4.593 3.960 0.031 0.000 0.296 252 G HA3 0.614 4.593 3.960 0.031 0.000 0.296 252 G C -1.969 172.849 174.900 -0.136 0.000 1.356 252 G CA -0.202 44.854 45.100 -0.074 0.000 0.833 252 G HN 0.629 nan 8.290 nan 0.000 0.552 253 A N -1.332 121.399 122.820 -0.147 0.000 2.556 253 A HA 1.148 5.486 4.320 0.031 0.000 0.294 253 A C -0.330 177.212 177.584 -0.070 0.000 1.091 253 A CA 0.224 52.190 52.037 -0.117 0.000 0.704 253 A CB 1.592 20.500 19.000 -0.153 0.000 1.300 253 A HN 2.628 nan 8.150 nan 0.000 0.406 254 A N -0.506 122.285 122.820 -0.050 0.000 2.589 254 A HA 0.998 5.337 4.320 0.031 0.000 0.296 254 A C -0.534 177.038 177.584 -0.020 0.000 1.062 254 A CA 0.184 52.211 52.037 -0.018 0.000 0.686 254 A CB 0.984 19.982 19.000 -0.003 0.000 1.282 254 A HN 2.712 nan 8.150 nan 0.000 0.404 255 A N -0.085 122.736 122.820 0.002 0.000 2.581 255 A HA 1.063 5.402 4.320 0.031 0.000 0.290 255 A C -0.596 176.994 177.584 0.011 0.000 1.119 255 A CA -0.054 51.977 52.037 -0.010 0.000 0.670 255 A CB 0.876 19.860 19.000 -0.026 0.000 1.280 255 A HN 2.677 nan 8.150 nan 0.000 0.425 256 A N -0.430 122.383 122.820 -0.011 0.000 2.475 256 A HA 0.730 5.069 4.320 0.031 0.000 0.301 256 A C -1.539 176.034 177.584 -0.018 0.000 1.059 256 A CA -0.429 51.602 52.037 -0.009 0.000 0.710 256 A CB 1.384 20.370 19.000 -0.023 0.000 1.288 256 A HN 1.964 nan 8.150 nan 0.000 0.408 257 L N 2.237 123.454 121.223 -0.010 0.000 2.282 257 L HA 0.743 5.101 4.340 0.031 0.000 0.288 257 L C -1.168 175.692 176.870 -0.017 0.000 1.033 257 L CA -0.158 54.675 54.840 -0.012 0.000 0.807 257 L CB 0.754 42.813 42.059 -0.000 0.000 1.209 257 L HN 0.613 nan 8.230 nan 0.000 0.423 258 L N 6.463 127.674 121.223 -0.020 0.000 2.334 258 L HA 0.773 5.131 4.340 0.031 0.000 0.273 258 L C -0.051 176.813 176.870 -0.010 0.000 1.013 258 L CA -0.629 54.200 54.840 -0.019 0.000 0.816 258 L CB 1.772 43.815 42.059 -0.028 0.000 1.278 258 L HN 0.816 nan 8.230 nan 0.000 0.431 259 M N -0.322 119.275 119.600 -0.006 0.000 2.949 259 M HA 0.458 4.957 4.480 0.031 0.000 0.270 259 M C -0.645 175.657 176.300 0.002 0.000 1.221 259 M CA -0.812 54.488 55.300 -0.000 0.000 0.818 259 M CB 1.934 34.535 32.600 0.002 0.000 1.635 259 M HN 0.472 nan 8.290 nan 0.000 0.492 260 S N -0.297 115.406 115.700 0.005 0.000 2.584 260 S HA 0.102 4.591 4.470 0.031 0.000 0.270 260 S C 0.698 175.303 174.600 0.008 0.000 1.346 260 S CA 0.546 58.751 58.200 0.008 0.000 1.018 260 S CB 1.131 64.337 63.200 0.010 0.000 0.899 260 S HN 0.961 nan 8.310 nan 0.000 0.542 261 E N 1.839 122.045 120.200 0.011 0.000 2.110 261 E HA -0.154 4.215 4.350 0.031 0.000 0.193 261 E C 2.089 178.695 176.600 0.010 0.000 0.988 261 E CA 1.231 57.638 56.400 0.011 0.000 0.804 261 E CB -0.625 29.084 29.700 0.015 0.000 0.745 261 E HN 0.861 nan 8.360 nan 0.000 0.458 262 A N 0.885 123.711 122.820 0.011 0.000 1.933 262 A HA -0.229 4.110 4.320 0.031 0.000 0.218 262 A C 2.035 179.624 177.584 0.009 0.000 1.175 262 A CA 1.728 53.771 52.037 0.010 0.000 0.628 262 A CB -0.573 18.433 19.000 0.010 0.000 0.814 262 A HN 0.417 nan 8.150 nan 0.000 0.444 263 E N 0.127 120.332 120.200 0.008 0.000 2.072 263 E HA -0.060 4.308 4.350 0.031 0.000 0.191 263 E C 1.988 178.592 176.600 0.007 0.000 0.985 263 E CA 1.402 57.806 56.400 0.008 0.000 0.801 263 E CB -0.364 29.340 29.700 0.007 0.000 0.750 263 E HN 0.474 nan 8.360 nan 0.000 0.452 264 A N 0.105 122.929 122.820 0.006 0.000 1.933 264 A HA -0.179 4.160 4.320 0.031 0.000 0.218 264 A C 2.388 179.976 177.584 0.006 0.000 1.175 264 A CA 1.780 53.820 52.037 0.005 0.000 0.628 264 A CB -0.936 18.067 19.000 0.003 0.000 0.814 264 A HN 0.336 nan 8.150 nan 0.000 0.444 265 S N -0.580 115.125 115.700 0.007 0.000 2.356 265 S HA -0.182 4.307 4.470 0.031 0.000 0.223 265 S C 2.195 176.800 174.600 0.007 0.000 1.032 265 S CA 1.379 59.583 58.200 0.007 0.000 1.005 265 S CB -0.335 62.870 63.200 0.008 0.000 0.867 265 S HN 0.638 nan 8.310 nan 0.000 0.449 266 R N 0.395 120.900 120.500 0.007 0.000 2.117 266 R HA -0.041 4.318 4.340 0.031 0.000 0.243 266 R C 2.472 178.776 176.300 0.007 0.000 1.143 266 R CA 1.559 57.663 56.100 0.007 0.000 0.968 266 R CB -0.311 29.993 30.300 0.007 0.000 0.863 266 R HN 0.395 nan 8.270 nan 0.000 0.444 267 R N -0.580 119.924 120.500 0.007 0.000 2.236 267 R HA 0.032 4.390 4.340 0.031 0.000 0.208 267 R C 1.127 177.432 176.300 0.008 0.000 1.036 267 R CA 0.621 56.725 56.100 0.007 0.000 1.001 267 R CB 0.241 30.545 30.300 0.007 0.000 0.896 267 R HN 0.445 nan 8.270 nan 0.000 0.464 268 G N 1.302 110.106 108.800 0.007 0.000 2.147 268 G HA2 -0.273 3.705 3.960 0.031 0.000 0.244 268 G HA3 -0.273 3.705 3.960 0.031 0.000 0.244 268 G C 0.115 175.020 174.900 0.008 0.000 1.005 268 G CA -0.212 44.893 45.100 0.008 0.000 0.713 268 G HN 0.220 nan 8.290 nan 0.000 0.515 269 I N 0.348 120.923 120.570 0.007 0.000 2.529 269 I HA 0.281 4.469 4.170 0.031 0.000 0.284 269 I C 0.707 176.827 176.117 0.004 0.000 1.082 269 I CA -0.443 60.861 61.300 0.007 0.000 1.406 269 I CB 1.350 39.353 38.000 0.006 0.000 1.405 269 I HN 0.109 nan 8.210 nan 0.000 0.548 270 Q N 9.035 128.837 119.800 0.004 0.000 2.421 270 Q HA 0.391 4.749 4.340 0.031 0.000 0.242 270 Q C -2.485 173.509 176.000 -0.011 0.000 1.024 270 Q CA -1.965 53.838 55.803 -0.001 0.000 0.891 270 Q CB 0.757 29.496 28.738 0.002 0.000 1.222 270 Q HN 0.222 nan 8.270 nan 0.000 0.483 271 P HA 0.101 nan 4.420 nan 0.000 0.274 271 P C 0.160 177.429 177.300 -0.051 0.000 1.237 271 P CA -0.237 62.846 63.100 -0.029 0.000 0.793 271 P CB 0.822 32.512 31.700 -0.018 0.000 0.977 272 L N -0.109 121.061 121.223 -0.089 0.000 2.376 272 L HA 0.226 4.585 4.340 0.031 0.000 0.219 272 L C 1.180 177.995 176.870 -0.092 0.000 1.133 272 L CA 0.838 55.592 54.840 -0.142 0.000 0.816 272 L CB -0.617 41.288 42.059 -0.256 0.000 0.933 272 L HN 0.635 nan 8.230 nan 0.000 0.449 273 G N -0.459 108.311 108.800 -0.050 0.000 2.340 273 G HA2 0.176 4.155 3.960 0.031 0.000 0.298 273 G HA3 0.176 4.155 3.960 0.031 0.000 0.298 273 G C -1.732 173.172 174.900 0.007 0.000 1.498 273 G CA -0.864 44.229 45.100 -0.012 0.000 0.847 273 G HN -0.103 nan 8.290 nan 0.000 0.594 274 R N 0.477 120.999 120.500 0.035 0.000 2.265 274 R HA 0.521 4.880 4.340 0.031 0.000 0.319 274 R C -0.037 176.291 176.300 0.047 0.000 1.006 274 R CA -0.766 55.359 56.100 0.041 0.000 0.880 274 R CB 0.579 30.913 30.300 0.056 0.000 1.077 274 R HN 0.426 nan 8.270 nan 0.000 0.454 275 I N 6.039 126.626 120.570 0.029 0.000 2.483 275 I HA -0.073 4.116 4.170 0.031 0.000 0.291 275 I C 1.484 177.612 176.117 0.018 0.000 1.112 275 I CA 0.050 61.367 61.300 0.028 0.000 1.350 275 I CB 1.289 39.301 38.000 0.020 0.000 1.419 275 I HN 0.553 nan 8.210 nan 0.000 0.523 276 V N 4.395 124.295 119.914 -0.023 0.000 3.174 276 V HA 0.175 4.313 4.120 0.031 0.000 0.254 276 V C 0.684 176.698 176.094 -0.133 0.000 1.120 276 V CA 1.283 63.526 62.300 -0.095 0.000 1.114 276 V CB 0.207 31.936 31.823 -0.156 0.000 0.756 276 V HN 0.819 nan 8.190 nan 0.000 0.467 277 S N -0.567 115.076 115.700 -0.094 0.000 2.611 277 S HA 0.567 5.055 4.470 0.031 0.000 0.270 277 S C -1.408 173.259 174.600 0.111 0.000 1.131 277 S CA -0.280 57.891 58.200 -0.047 0.000 0.826 277 S CB 1.125 64.195 63.200 -0.217 0.000 1.095 277 S HN 1.322 nan 8.310 nan 0.000 0.461 278 W N 0.489 121.744 121.300 -0.074 0.000 3.025 278 W HA 0.856 5.539 4.660 0.038 0.000 0.343 278 W C -1.728 174.776 176.519 -0.025 0.000 1.246 278 W CA -0.845 56.477 57.345 -0.038 0.000 1.178 278 W CB 0.981 30.429 29.460 -0.019 0.000 1.463 278 W HN 1.572 nan 8.180 nan 0.000 0.578 279 A N 1.189 123.895 122.820 -0.189 0.000 2.594 279 A HA 0.637 4.976 4.320 0.031 0.000 0.296 279 A C -1.651 175.868 177.584 -0.107 0.000 1.061 279 A CA -0.388 51.346 52.037 -0.504 0.000 0.689 279 A CB 1.640 20.466 19.000 -0.290 0.000 1.280 279 A HN 0.773 nan 8.150 nan 0.000 0.406 280 T N 0.552 115.007 114.554 -0.165 0.000 2.886 280 T HA 0.687 5.056 4.350 0.031 0.000 0.292 280 T C -1.407 173.288 174.700 -0.008 0.000 1.012 280 T CA -0.266 61.870 62.100 0.060 0.000 0.982 280 T CB 1.101 70.124 68.868 0.259 0.000 1.018 280 T HN 1.265 nan 8.240 nan 0.000 0.451 281 V N 2.621 122.547 119.914 0.019 0.000 3.049 281 V HA 0.843 4.982 4.120 0.031 0.000 0.309 281 V C 0.670 176.780 176.094 0.028 0.000 1.148 281 V CA -0.911 61.392 62.300 0.005 0.000 0.990 281 V CB 2.256 34.072 31.823 -0.012 0.000 1.039 281 V HN 1.064 nan 8.190 nan 0.000 0.430 282 G N 0.598 109.410 108.800 0.021 0.000 2.437 282 G HA2 0.777 4.756 3.960 0.031 0.000 0.319 282 G HA3 0.777 4.756 3.960 0.031 0.000 0.319 282 G C -0.607 174.308 174.900 0.024 0.000 1.158 282 G CA -0.165 44.953 45.100 0.029 0.000 0.899 282 G HN 1.235 nan 8.290 nan 0.000 0.502 283 V N -1.847 118.086 119.914 0.032 0.000 3.105 283 V HA 0.659 4.798 4.120 0.031 0.000 0.311 283 V C -0.666 175.449 176.094 0.034 0.000 1.287 283 V CA -1.202 61.117 62.300 0.031 0.000 1.066 283 V CB 1.605 33.452 31.823 0.041 0.000 1.105 283 V HN 0.603 nan 8.190 nan 0.000 0.462 284 D N 1.105 121.527 120.400 0.036 0.000 2.417 284 D HA 0.297 4.956 4.640 0.031 0.000 0.250 284 D C -1.688 174.656 176.300 0.072 0.000 1.166 284 D CA -1.523 52.503 54.000 0.044 0.000 0.881 284 D CB 1.636 42.458 40.800 0.037 0.000 1.164 284 D HN 0.338 nan 8.370 nan 0.000 0.467 285 P HA -0.151 nan 4.420 nan 0.000 0.217 285 P C 0.900 178.288 177.300 0.147 0.000 1.148 285 P CA 1.475 64.692 63.100 0.194 0.000 0.828 285 P CB 0.182 32.100 31.700 0.363 0.000 0.783 286 K N -0.534 119.896 120.400 0.050 0.000 2.209 286 K HA -0.044 4.294 4.320 0.031 0.000 0.204 286 K C 0.867 177.459 176.600 -0.014 0.000 1.048 286 K CA 1.281 57.535 56.287 -0.055 0.000 0.940 286 K CB -0.221 32.155 32.500 -0.207 0.000 0.729 286 K HN 0.164 nan 8.250 nan 0.000 0.451 287 V N -0.881 119.040 119.914 0.011 0.000 2.666 287 V HA 0.139 4.278 4.120 0.031 0.000 0.306 287 V C 0.846 176.953 176.094 0.021 0.000 1.156 287 V CA -0.605 61.699 62.300 0.006 0.000 1.274 287 V CB 0.126 31.970 31.823 0.036 0.000 1.536 287 V HN 0.122 nan 8.190 nan 0.000 0.640 288 M N 0.752 120.373 119.600 0.035 0.000 2.202 288 M HA 0.148 4.647 4.480 0.031 0.000 0.262 288 M C 1.780 178.102 176.300 0.037 0.000 1.063 288 M CA 2.573 57.904 55.300 0.053 0.000 1.097 288 M CB -1.357 31.290 32.600 0.079 0.000 1.382 288 M HN 0.332 nan 8.290 nan 0.000 0.413 289 G N 0.023 108.830 108.800 0.011 0.000 2.498 289 G HA2 -0.155 3.824 3.960 0.031 0.000 0.219 289 G HA3 -0.155 3.824 3.960 0.031 0.000 0.219 289 G C 1.528 176.408 174.900 -0.034 0.000 1.119 289 G CA 1.204 46.306 45.100 0.002 0.000 0.766 289 G HN 0.724 nan 8.290 nan 0.000 0.552 290 T N -2.334 112.202 114.554 -0.030 0.000 3.129 290 T HA 0.241 4.609 4.350 0.031 0.000 0.251 290 T C 2.297 177.000 174.700 0.005 0.000 1.117 290 T CA 0.946 63.026 62.100 -0.034 0.000 1.034 290 T CB 0.290 69.172 68.868 0.023 0.000 0.968 290 T HN 0.140 nan 8.240 nan 0.000 0.526 291 G N 2.741 111.555 108.800 0.025 0.000 2.503 291 G HA2 -0.145 3.833 3.960 0.031 0.000 0.221 291 G HA3 -0.145 3.833 3.960 0.031 0.000 0.221 291 G C -0.622 174.303 174.900 0.043 0.000 1.131 291 G CA 0.638 45.762 45.100 0.040 0.000 0.756 291 G HN 0.471 nan 8.290 nan 0.000 0.572 292 P HA 0.003 nan 4.420 nan 0.000 0.222 292 P C 1.778 179.102 177.300 0.040 0.000 1.147 292 P CA 0.487 63.631 63.100 0.073 0.000 0.790 292 P CB 0.015 31.778 31.700 0.105 0.000 0.780 293 I N 1.018 121.585 120.570 -0.004 0.000 2.072 293 I HA -0.158 4.031 4.170 0.031 0.000 0.235 293 I C -0.335 175.769 176.117 -0.021 0.000 1.058 293 I CA 1.987 63.263 61.300 -0.041 0.000 1.320 293 I CB -2.056 35.928 38.000 -0.026 0.000 1.047 293 I HN 0.037 nan 8.210 nan 0.000 0.397 294 P HA -0.178 nan 4.420 nan 0.000 0.217 294 P C 1.379 178.675 177.300 -0.005 0.000 1.150 294 P CA 2.115 65.212 63.100 -0.005 0.000 0.832 294 P CB -0.034 31.667 31.700 0.003 0.000 0.787 295 A N 0.356 123.184 122.820 0.014 0.000 1.877 295 A HA -0.133 4.205 4.320 0.031 0.000 0.216 295 A C 2.535 180.140 177.584 0.035 0.000 1.186 295 A CA 2.197 54.247 52.037 0.022 0.000 0.620 295 A CB -1.525 17.510 19.000 0.059 0.000 0.822 295 A HN 0.170 nan 8.150 nan 0.000 0.443 296 S N -0.532 115.206 115.700 0.065 0.000 2.368 296 S HA -0.134 4.354 4.470 0.031 0.000 0.225 296 S C 2.072 176.708 174.600 0.059 0.000 1.030 296 S CA 1.278 59.543 58.200 0.107 0.000 0.999 296 S CB -0.306 62.997 63.200 0.172 0.000 0.844 296 S HN 0.573 nan 8.310 nan 0.000 0.459 297 R N 1.122 121.627 120.500 0.008 0.000 2.081 297 R HA -0.006 4.353 4.340 0.031 0.000 0.235 297 R C 2.398 178.691 176.300 -0.012 0.000 1.131 297 R CA 0.912 57.010 56.100 -0.004 0.000 0.960 297 R CB -0.204 30.081 30.300 -0.024 0.000 0.856 297 R HN 0.138 nan 8.270 nan 0.000 0.436 298 K N 0.958 121.338 120.400 -0.034 0.000 2.026 298 K HA -0.073 4.265 4.320 0.031 0.000 0.208 298 K C 1.952 178.494 176.600 -0.097 0.000 1.048 298 K CA 1.648 57.892 56.287 -0.073 0.000 0.929 298 K CB -0.247 32.194 32.500 -0.098 0.000 0.713 298 K HN 0.145 nan 8.250 nan 0.000 0.439 299 A N 1.363 124.137 122.820 -0.077 0.000 1.902 299 A HA -0.125 4.214 4.320 0.031 0.000 0.217 299 A C 2.411 179.933 177.584 -0.102 0.000 1.181 299 A CA 1.287 53.268 52.037 -0.094 0.000 0.623 299 A CB -0.575 18.415 19.000 -0.017 0.000 0.818 299 A HN 0.296 nan 8.150 nan 0.000 0.443 300 L N -0.978 120.234 121.223 -0.017 0.000 2.046 300 L HA -0.205 4.153 4.340 0.031 0.000 0.208 300 L C 2.685 179.542 176.870 -0.021 0.000 1.077 300 L CA 1.833 56.690 54.840 0.027 0.000 0.747 300 L CB -0.509 41.633 42.059 0.138 0.000 0.896 300 L HN 0.586 nan 8.230 nan 0.000 0.432 301 E N 0.392 120.575 120.200 -0.029 0.000 2.085 301 E HA -0.243 4.125 4.350 0.031 0.000 0.194 301 E C 2.329 178.881 176.600 -0.080 0.000 0.994 301 E CA 1.193 57.571 56.400 -0.037 0.000 0.801 301 E CB 0.116 29.791 29.700 -0.040 0.000 0.743 301 E HN 0.376 nan 8.360 nan 0.000 0.453 302 R N -0.355 120.069 120.500 -0.127 0.000 2.115 302 R HA -0.043 4.316 4.340 0.031 0.000 0.230 302 R C 2.211 178.392 176.300 -0.197 0.000 1.111 302 R CA 0.948 56.956 56.100 -0.154 0.000 0.976 302 R CB -0.098 30.088 30.300 -0.189 0.000 0.870 302 R HN 0.120 nan 8.270 nan 0.000 0.445 303 A N 0.038 122.672 122.820 -0.310 0.000 2.123 303 A HA 0.162 4.501 4.320 0.031 0.000 0.214 303 A C 1.489 178.850 177.584 -0.373 0.000 1.152 303 A CA 0.902 52.605 52.037 -0.557 0.000 0.728 303 A CB -0.097 18.161 19.000 -1.236 0.000 0.814 303 A HN 0.431 nan 8.150 nan 0.000 0.464 304 G N -2.915 105.804 108.800 -0.134 0.000 2.137 304 G HA2 -0.216 3.763 3.960 0.031 0.000 0.237 304 G HA3 -0.216 3.763 3.960 0.031 0.000 0.237 304 G C -0.344 174.732 174.900 0.294 0.000 1.002 304 G CA 0.215 45.354 45.100 0.065 0.000 0.702 304 G HN 0.349 nan 8.290 nan 0.000 0.515 305 W N 0.576 121.892 121.300 0.027 0.000 2.570 305 W HA 0.706 5.383 4.660 0.028 0.000 0.337 305 W C 0.623 177.165 176.519 0.038 0.000 1.067 305 W CA -1.756 55.610 57.345 0.036 0.000 1.229 305 W CB 0.918 30.407 29.460 0.048 0.000 1.355 305 W HN 0.035 nan 8.180 nan 0.000 0.555 306 K N 1.810 122.358 120.400 0.246 0.000 2.090 306 K HA 0.309 4.648 4.320 0.031 0.000 0.250 306 K C 1.294 178.002 176.600 0.180 0.000 1.004 306 K CA -0.684 55.698 56.287 0.159 0.000 0.919 306 K CB 1.327 33.884 32.500 0.094 0.000 1.045 306 K HN 0.300 nan 8.250 nan 0.000 0.471 307 I N 1.111 121.773 120.570 0.153 0.000 2.194 307 I HA -0.255 3.933 4.170 0.031 0.000 0.246 307 I C 2.153 178.376 176.117 0.177 0.000 1.093 307 I CA 1.734 63.150 61.300 0.194 0.000 1.355 307 I CB -0.523 37.559 38.000 0.135 0.000 1.046 307 I HN 0.931 nan 8.210 nan 0.000 0.413 308 G N 0.012 108.879 108.800 0.112 0.000 2.535 308 G HA2 -0.209 3.770 3.960 0.031 0.000 0.218 308 G HA3 -0.209 3.770 3.960 0.031 0.000 0.218 308 G C 1.155 176.068 174.900 0.022 0.000 1.122 308 G CA 0.640 45.784 45.100 0.073 0.000 0.769 308 G HN 0.314 nan 8.290 nan 0.000 0.549 309 D N 0.130 120.530 120.400 0.001 0.000 2.234 309 D HA 0.033 4.692 4.640 0.031 0.000 0.205 309 D C 1.372 177.558 176.300 -0.190 0.000 0.962 309 D CA 0.040 53.960 54.000 -0.133 0.000 0.855 309 D CB 0.046 40.713 40.800 -0.222 0.000 0.951 309 D HN 0.242 nan 8.370 nan 0.000 0.500 310 L N 1.471 122.659 121.223 -0.058 0.000 2.490 310 L HA 0.015 4.374 4.340 0.031 0.000 0.274 310 L C 1.280 178.107 176.870 -0.071 0.000 1.201 310 L CA 0.113 54.920 54.840 -0.054 0.000 0.869 310 L CB 0.734 42.847 42.059 0.090 0.000 1.123 310 L HN -0.147 nan 8.230 nan 0.000 0.484 311 D N 1.900 122.241 120.400 -0.097 0.000 2.380 311 D HA 0.195 4.854 4.640 0.031 0.000 0.212 311 D C -0.139 176.118 176.300 -0.071 0.000 1.021 311 D CA 0.614 54.567 54.000 -0.080 0.000 0.884 311 D CB 0.989 41.736 40.800 -0.089 0.000 1.001 311 D HN 0.135 nan 8.370 nan 0.000 0.506 312 L N 0.528 121.706 121.223 -0.075 0.000 2.466 312 L HA 0.387 4.746 4.340 0.031 0.000 0.258 312 L C -1.610 175.182 176.870 -0.130 0.000 0.973 312 L CA -0.785 54.000 54.840 -0.092 0.000 0.826 312 L CB 2.630 44.655 42.059 -0.057 0.000 1.372 312 L HN -0.342 nan 8.230 nan 0.000 0.409 313 V N 2.876 122.659 119.914 -0.218 0.000 2.760 313 V HA 0.573 4.712 4.120 0.031 0.000 0.309 313 V C -0.986 174.973 176.094 -0.225 0.000 1.077 313 V CA -0.718 61.387 62.300 -0.324 0.000 0.910 313 V CB 2.070 33.416 31.823 -0.796 0.000 1.008 313 V HN 0.635 nan 8.190 nan 0.000 0.424 314 E N 3.189 123.310 120.200 -0.131 0.000 2.114 314 E HA 0.650 5.019 4.350 0.031 0.000 0.266 314 E C -0.478 176.106 176.600 -0.027 0.000 0.896 314 E CA -0.302 56.066 56.400 -0.054 0.000 0.750 314 E CB 2.076 31.780 29.700 0.007 0.000 1.121 314 E HN 0.780 nan 8.360 nan 0.000 0.413 315 A N 4.148 126.965 122.820 -0.004 0.000 2.285 315 A HA 0.307 4.646 4.320 0.031 0.000 0.310 315 A C 0.084 177.729 177.584 0.101 0.000 1.266 315 A CA -0.802 51.287 52.037 0.086 0.000 0.832 315 A CB 0.330 19.430 19.000 0.166 0.000 1.163 315 A HN 0.489 nan 8.150 nan 0.000 0.499 316 N N 1.797 120.550 118.700 0.088 0.000 2.412 316 N HA 0.028 4.787 4.740 0.031 0.000 0.254 316 N C -0.148 175.408 175.510 0.076 0.000 1.232 316 N CA 0.674 53.767 53.050 0.072 0.000 0.880 316 N CB 0.435 38.951 38.487 0.049 0.000 1.076 316 N HN 0.620 nan 8.380 nan 0.000 0.458 317 E N 2.582 122.829 120.200 0.078 0.000 2.127 317 E HA 0.220 4.589 4.350 0.031 0.000 0.262 317 E C 0.406 176.991 176.600 -0.024 0.000 1.144 317 E CA -0.476 55.978 56.400 0.089 0.000 1.144 317 E CB 0.297 30.120 29.700 0.205 0.000 1.297 317 E HN 0.672 nan 8.360 nan 0.000 0.469 318 A N 2.549 125.333 122.820 -0.061 0.000 1.883 318 A HA -0.071 4.267 4.320 0.031 0.000 0.217 318 A C 0.366 177.554 177.584 -0.659 0.000 1.186 318 A CA 1.248 53.134 52.037 -0.252 0.000 0.624 318 A CB 0.028 19.021 19.000 -0.012 0.000 0.822 318 A HN 0.423 nan 8.150 nan 0.000 0.444 319 F N -4.549 115.392 119.950 -0.015 0.000 2.608 319 F HA 0.559 5.106 4.527 0.033 0.000 0.309 319 F C 1.043 176.775 175.800 -0.114 0.000 1.103 319 F CA -0.494 57.490 58.000 -0.026 0.000 0.954 319 F CB 1.429 40.396 39.000 -0.056 0.000 1.267 319 F HN 0.085 nan 8.300 nan 0.000 0.444 320 A N 1.815 124.675 122.820 0.068 0.000 1.903 320 A HA -0.183 4.155 4.320 0.031 0.000 0.219 320 A C 2.272 179.676 177.584 -0.300 0.000 1.191 320 A CA 2.746 54.656 52.037 -0.212 0.000 0.638 320 A CB -1.222 17.794 19.000 0.026 0.000 0.823 320 A HN 0.999 nan 8.150 nan 0.000 0.451 321 A N -0.021 122.738 122.820 -0.100 0.000 1.873 321 A HA -0.272 4.067 4.320 0.031 0.000 0.218 321 A C 2.159 179.607 177.584 -0.227 0.000 1.193 321 A CA 2.563 54.515 52.037 -0.141 0.000 0.629 321 A CB -0.761 18.180 19.000 -0.099 0.000 0.826 321 A HN 0.787 nan 8.150 nan 0.000 0.447 322 Q N -0.244 119.459 119.800 -0.162 0.000 2.123 322 Q HA 0.215 4.573 4.340 0.031 0.000 0.199 322 Q C 1.908 177.756 176.000 -0.253 0.000 0.966 322 Q CA 1.972 57.649 55.803 -0.210 0.000 0.845 322 Q CB -1.057 27.631 28.738 -0.084 0.000 0.907 322 Q HN 0.489 nan 8.270 nan 0.000 0.439 323 A N 0.662 123.329 122.820 -0.254 0.000 1.917 323 A HA -0.230 4.109 4.320 0.031 0.000 0.219 323 A C 2.363 179.740 177.584 -0.345 0.000 1.182 323 A CA 1.655 53.517 52.037 -0.291 0.000 0.633 323 A CB -1.302 17.408 19.000 -0.483 0.000 0.819 323 A HN 0.631 nan 8.150 nan 0.000 0.448 324 C N -1.309 117.695 119.300 -0.494 0.000 2.446 324 C HA 0.102 4.581 4.460 0.031 0.000 0.277 324 C C 3.338 178.141 174.990 -0.312 0.000 1.275 324 C CA 0.653 59.479 59.018 -0.320 0.000 1.727 324 C CB -1.380 26.201 27.740 -0.265 0.000 2.010 324 C HN 0.718 nan 8.230 nan 0.000 0.486 325 A N 0.449 122.942 122.820 -0.545 0.000 1.883 325 A HA -0.131 4.208 4.320 0.031 0.000 0.217 325 A C 2.294 179.339 177.584 -0.897 0.000 1.186 325 A CA 2.307 53.646 52.037 -1.163 0.000 0.624 325 A CB -0.896 17.119 19.000 -1.642 0.000 0.822 325 A HN 0.352 nan 8.150 nan 0.000 0.444 326 V N 1.074 120.688 119.914 -0.499 0.000 2.287 326 V HA -0.302 3.837 4.120 0.031 0.000 0.248 326 V C 2.295 178.287 176.094 -0.169 0.000 1.053 326 V CA 2.300 64.446 62.300 -0.257 0.000 1.027 326 V CB -1.018 30.768 31.823 -0.063 0.000 0.646 326 V HN 0.569 nan 8.190 nan 0.000 0.447 327 N N -0.114 118.576 118.700 -0.016 0.000 2.244 327 N HA -0.119 4.639 4.740 0.031 0.000 0.183 327 N C 1.807 177.317 175.510 -0.001 0.000 1.016 327 N CA 1.133 54.271 53.050 0.146 0.000 0.866 327 N CB -0.238 38.433 38.487 0.307 0.000 0.980 327 N HN 0.527 nan 8.380 nan 0.000 0.430 328 K N 0.369 120.756 120.400 -0.021 0.000 2.062 328 K HA -0.062 4.276 4.320 0.031 0.000 0.205 328 K C 1.468 178.148 176.600 0.132 0.000 1.051 328 K CA 0.758 57.105 56.287 0.099 0.000 0.941 328 K CB 0.009 32.645 32.500 0.227 0.000 0.719 328 K HN 0.156 nan 8.250 nan 0.000 0.440 329 D N 1.143 121.612 120.400 0.115 0.000 2.103 329 D HA -0.105 4.553 4.640 0.031 0.000 0.199 329 D C 1.901 178.152 176.300 -0.082 0.000 0.978 329 D CA 0.980 55.077 54.000 0.162 0.000 0.829 329 D CB 0.188 41.147 40.800 0.266 0.000 0.981 329 D HN 0.089 nan 8.370 nan 0.000 0.464 330 L N -0.200 120.832 121.223 -0.317 0.000 2.156 330 L HA 0.051 4.409 4.340 0.031 0.000 0.208 330 L C 1.930 178.561 176.870 -0.400 0.000 1.095 330 L CA 0.876 55.382 54.840 -0.557 0.000 0.770 330 L CB -0.439 40.840 42.059 -1.300 0.000 0.914 330 L HN 0.236 nan 8.230 nan 0.000 0.439 331 G N -0.431 108.207 108.800 -0.271 0.000 2.155 331 G HA2 -0.260 3.719 3.960 0.031 0.000 0.257 331 G HA3 -0.260 3.719 3.960 0.031 0.000 0.257 331 G C -0.097 174.848 174.900 0.074 0.000 0.983 331 G CA 0.227 45.296 45.100 -0.051 0.000 0.676 331 G HN 0.376 nan 8.290 nan 0.000 0.528 332 W N 0.471 121.804 121.300 0.055 0.000 2.150 332 W HA 0.617 5.297 4.660 0.033 0.000 0.341 332 W C 0.133 176.679 176.519 0.046 0.000 1.276 332 W CA -2.402 54.973 57.345 0.049 0.000 1.238 332 W CB 0.217 29.709 29.460 0.053 0.000 1.128 332 W HN 0.095 nan 8.180 nan 0.000 0.581 333 D N 2.675 123.252 120.400 0.295 0.000 2.451 333 D HA 0.017 4.676 4.640 0.031 0.000 0.254 333 D C -1.335 175.047 176.300 0.136 0.000 1.204 333 D CA -1.553 52.548 54.000 0.168 0.000 0.896 333 D CB 1.179 42.035 40.800 0.092 0.000 1.136 333 D HN 0.065 nan 8.370 nan 0.000 0.499 334 P HA -0.126 nan 4.420 nan 0.000 0.222 334 P C 1.262 178.581 177.300 0.031 0.000 1.147 334 P CA 0.955 64.125 63.100 0.117 0.000 0.790 334 P CB 0.056 31.839 31.700 0.138 0.000 0.780 335 S N -0.163 115.549 115.700 0.020 0.000 2.474 335 S HA -0.109 4.380 4.470 0.031 0.000 0.235 335 S C 1.649 176.226 174.600 -0.039 0.000 0.997 335 S CA 0.785 58.979 58.200 -0.011 0.000 0.949 335 S CB -1.391 61.807 63.200 -0.004 0.000 0.766 335 S HN 0.367 nan 8.310 nan 0.000 0.517 336 I N -1.077 119.459 120.570 -0.057 0.000 3.956 336 I HA 0.434 4.623 4.170 0.031 0.000 0.333 336 I C -0.605 175.414 176.117 -0.164 0.000 1.302 336 I CA -0.468 60.775 61.300 -0.096 0.000 1.122 336 I CB 0.409 38.356 38.000 -0.089 0.000 1.013 336 I HN -0.013 nan 8.210 nan 0.000 0.405 337 V N 3.036 122.847 119.914 -0.172 0.000 2.394 337 V HA 0.336 4.475 4.120 0.031 0.000 0.282 337 V C -0.088 175.942 176.094 -0.106 0.000 1.031 337 V CA -0.634 61.531 62.300 -0.225 0.000 0.881 337 V CB 0.787 32.447 31.823 -0.272 0.000 0.982 337 V HN 0.518 nan 8.190 nan 0.000 0.451 338 N N 2.134 120.783 118.700 -0.085 0.000 2.688 338 N HA -0.152 4.607 4.740 0.031 0.000 0.258 338 N C 0.914 176.403 175.510 -0.035 0.000 1.016 338 N CA 1.039 54.073 53.050 -0.027 0.000 0.747 338 N CB -0.846 37.645 38.487 0.006 0.000 0.895 338 N HN 0.909 nan 8.380 nan 0.000 0.543 339 V N -2.866 117.023 119.914 -0.042 0.000 2.759 339 V HA -0.056 4.083 4.120 0.031 0.000 0.256 339 V C 1.287 177.352 176.094 -0.047 0.000 1.080 339 V CA 1.444 63.713 62.300 -0.051 0.000 1.101 339 V CB 0.045 31.835 31.823 -0.056 0.000 0.698 339 V HN 0.298 nan 8.190 nan 0.000 0.477 340 N N 1.541 120.231 118.700 -0.017 0.000 2.279 340 N HA 0.441 5.199 4.740 0.031 0.000 0.226 340 N C 0.779 176.361 175.510 0.121 0.000 1.126 340 N CA 0.970 54.013 53.050 -0.011 0.000 0.846 340 N CB 0.764 39.194 38.487 -0.094 0.000 1.050 340 N HN 0.853 nan 8.380 nan 0.000 0.502 341 G N -1.137 107.699 108.800 0.059 0.000 2.661 341 G HA2 0.166 4.144 3.960 0.031 0.000 0.685 341 G HA3 0.166 4.144 3.960 0.031 0.000 0.685 341 G C -0.290 174.655 174.900 0.075 0.000 1.298 341 G CA -0.602 44.531 45.100 0.056 0.000 0.855 341 G HN 0.471 nan 8.290 nan 0.000 0.560 342 G N -2.008 106.824 108.800 0.054 0.000 3.086 342 G HA2 0.828 4.807 3.960 0.031 0.000 0.282 342 G HA3 0.828 4.807 3.960 0.031 0.000 0.282 342 G C 1.180 176.127 174.900 0.078 0.000 1.343 342 G CA 1.047 46.193 45.100 0.077 0.000 0.895 342 G HN 2.061 nan 8.290 nan 0.000 0.557 343 A N -0.728 122.138 122.820 0.076 0.000 2.024 343 A HA -0.013 4.326 4.320 0.031 0.000 0.220 343 A C 2.265 179.913 177.584 0.107 0.000 1.164 343 A CA 1.547 53.620 52.037 0.061 0.000 0.643 343 A CB -0.594 18.416 19.000 0.017 0.000 0.806 343 A HN 0.512 nan 8.150 nan 0.000 0.451 344 I N -0.808 119.832 120.570 0.116 0.000 2.286 344 I HA -0.277 3.911 4.170 0.031 0.000 0.248 344 I C 2.787 178.981 176.117 0.128 0.000 1.115 344 I CA 1.176 62.555 61.300 0.132 0.000 1.392 344 I CB -0.142 37.944 38.000 0.144 0.000 1.065 344 I HN 0.388 nan 8.210 nan 0.000 0.418 345 A N 0.188 123.058 122.820 0.083 0.000 1.924 345 A HA 0.114 4.452 4.320 0.031 0.000 0.211 345 A C 2.153 179.801 177.584 0.106 0.000 1.198 345 A CA 0.658 52.706 52.037 0.018 0.000 0.657 345 A CB -0.328 18.680 19.000 0.013 0.000 0.852 345 A HN 0.303 nan 8.150 nan 0.000 0.454 346 I N -1.181 119.467 120.570 0.129 0.000 2.703 346 I HA 0.283 4.472 4.170 0.031 0.000 0.259 346 I C 1.220 177.429 176.117 0.153 0.000 1.151 346 I CA 0.984 62.329 61.300 0.075 0.000 1.470 346 I CB 0.077 38.036 38.000 -0.069 0.000 1.112 346 I HN 0.484 nan 8.210 nan 0.000 0.437 347 G N 1.272 110.173 108.800 0.167 0.000 2.440 347 G HA2 -0.153 3.826 3.960 0.031 0.000 0.684 347 G HA3 -0.153 3.826 3.960 0.031 0.000 0.684 347 G C -0.980 173.869 174.900 -0.085 0.000 1.309 347 G CA -0.697 44.359 45.100 -0.072 0.000 0.931 347 G HN 0.104 nan 8.290 nan 0.000 0.612 348 N N 0.816 119.427 118.700 -0.148 0.000 2.711 348 N HA 0.474 5.232 4.740 0.031 0.000 0.263 348 N C -2.775 172.676 175.510 -0.098 0.000 1.667 348 N CA -1.255 51.732 53.050 -0.105 0.000 0.785 348 N CB 1.653 40.070 38.487 -0.118 0.000 1.231 348 N HN 0.366 nan 8.380 nan 0.000 0.503 349 P HA 0.185 nan 4.420 nan 0.000 0.273 349 P C 1.346 178.619 177.300 -0.044 0.000 1.319 349 P CA -0.212 62.856 63.100 -0.054 0.000 0.885 349 P CB 0.392 32.069 31.700 -0.038 0.000 1.015 350 I N 2.542 123.086 120.570 -0.043 0.000 2.065 350 I HA -0.324 3.865 4.170 0.031 0.000 0.236 350 I C 2.529 178.630 176.117 -0.027 0.000 1.028 350 I CA 2.309 63.588 61.300 -0.034 0.000 1.299 350 I CB -1.501 36.481 38.000 -0.030 0.000 1.015 350 I HN 0.358 nan 8.210 nan 0.000 0.396 351 G N -0.167 108.617 108.800 -0.027 0.000 2.470 351 G HA2 -0.104 3.875 3.960 0.031 0.000 0.220 351 G HA3 -0.104 3.875 3.960 0.031 0.000 0.220 351 G C 1.664 176.541 174.900 -0.038 0.000 1.121 351 G CA 0.849 45.931 45.100 -0.030 0.000 0.766 351 G HN 0.577 nan 8.290 nan 0.000 0.553 352 A N 0.079 122.875 122.820 -0.039 0.000 2.147 352 A HA 0.340 4.679 4.320 0.031 0.000 0.211 352 A C 2.528 180.095 177.584 -0.029 0.000 1.160 352 A CA 1.378 53.390 52.037 -0.041 0.000 0.781 352 A CB -0.165 18.805 19.000 -0.049 0.000 0.842 352 A HN 0.219 nan 8.150 nan 0.000 0.475 353 S N 0.183 115.869 115.700 -0.024 0.000 2.374 353 S HA -0.160 4.329 4.470 0.031 0.000 0.227 353 S C 2.029 176.629 174.600 -0.000 0.000 1.037 353 S CA 1.535 59.726 58.200 -0.014 0.000 1.024 353 S CB -0.530 62.661 63.200 -0.015 0.000 0.861 353 S HN 0.762 nan 8.310 nan 0.000 0.456 354 G N 0.617 109.417 108.800 -0.000 0.000 2.422 354 G HA2 0.034 4.013 3.960 0.031 0.000 0.218 354 G HA3 0.034 4.013 3.960 0.031 0.000 0.218 354 G C 1.428 176.333 174.900 0.008 0.000 1.140 354 G CA 0.810 45.916 45.100 0.011 0.000 0.775 354 G HN 0.585 nan 8.290 nan 0.000 0.545 355 A N 0.136 122.952 122.820 -0.006 0.000 2.016 355 A HA 0.178 4.516 4.320 0.031 0.000 0.217 355 A C 2.330 179.926 177.584 0.020 0.000 1.162 355 A CA 1.197 53.233 52.037 -0.001 0.000 0.662 355 A CB -0.281 18.707 19.000 -0.021 0.000 0.812 355 A HN 0.216 nan 8.150 nan 0.000 0.450 356 R N 0.948 121.457 120.500 0.014 0.000 2.070 356 R HA -0.129 4.229 4.340 0.031 0.000 0.233 356 R C 2.038 178.367 176.300 0.049 0.000 1.137 356 R CA 2.071 58.185 56.100 0.024 0.000 0.945 356 R CB -0.751 29.548 30.300 -0.001 0.000 0.845 356 R HN 0.727 nan 8.270 nan 0.000 0.430 357 I N -0.709 119.887 120.570 0.043 0.000 2.614 357 I HA -0.152 4.037 4.170 0.031 0.000 0.258 357 I C 2.180 178.337 176.117 0.066 0.000 1.189 357 I CA 0.994 62.329 61.300 0.058 0.000 1.462 357 I CB -0.335 37.694 38.000 0.049 0.000 1.092 357 I HN 0.049 nan 8.210 nan 0.000 0.442 358 L N 1.734 122.990 121.223 0.056 0.000 2.109 358 L HA -0.080 4.278 4.340 0.031 0.000 0.207 358 L C 2.248 179.162 176.870 0.075 0.000 1.086 358 L CA 1.678 56.549 54.840 0.051 0.000 0.760 358 L CB -1.057 41.020 42.059 0.030 0.000 0.910 358 L HN 0.243 nan 8.230 nan 0.000 0.437 359 N N -0.832 117.936 118.700 0.113 0.000 2.043 359 N HA -0.201 4.557 4.740 0.031 0.000 0.193 359 N C 1.579 177.264 175.510 0.292 0.000 1.037 359 N CA 2.265 55.452 53.050 0.227 0.000 0.851 359 N CB -0.219 38.407 38.487 0.231 0.000 1.027 359 N HN 0.433 nan 8.380 nan 0.000 0.422 360 T N 2.909 117.593 114.554 0.217 0.000 2.720 360 T HA -0.103 4.266 4.350 0.031 0.000 0.268 360 T C 1.951 176.756 174.700 0.174 0.000 1.037 360 T CA 0.471 62.712 62.100 0.234 0.000 1.144 360 T CB -0.274 68.722 68.868 0.213 0.000 0.864 360 T HN 0.191 nan 8.240 nan 0.000 0.444 361 L N 0.602 121.890 121.223 0.109 0.000 2.012 361 L HA -0.085 4.274 4.340 0.031 0.000 0.210 361 L C 2.363 179.254 176.870 0.035 0.000 1.073 361 L CA 1.749 56.623 54.840 0.057 0.000 0.748 361 L CB -0.544 41.538 42.059 0.038 0.000 0.891 361 L HN 0.342 nan 8.230 nan 0.000 0.431 362 L N -1.352 119.875 121.223 0.007 0.000 2.017 362 L HA -0.254 4.105 4.340 0.031 0.000 0.208 362 L C 2.511 179.273 176.870 -0.180 0.000 1.073 362 L CA 1.340 56.102 54.840 -0.130 0.000 0.745 362 L CB -0.602 41.301 42.059 -0.260 0.000 0.894 362 L HN 0.139 nan 8.230 nan 0.000 0.432 363 F N 0.062 120.029 119.950 0.029 0.000 2.259 363 F HA -0.162 4.365 4.527 0.001 0.000 0.298 363 F C 2.585 178.387 175.800 0.003 0.000 1.088 363 F CA 1.150 59.163 58.000 0.021 0.000 1.358 363 F CB -0.240 38.781 39.000 0.035 0.000 1.040 363 F HN 0.068 nan 8.300 nan 0.000 0.505 364 E N 0.368 120.655 120.200 0.145 0.000 2.107 364 E HA -0.160 4.209 4.350 0.031 0.000 0.191 364 E C 2.134 178.748 176.600 0.023 0.000 0.982 364 E CA 1.254 57.691 56.400 0.061 0.000 0.809 364 E CB -0.282 29.439 29.700 0.034 0.000 0.756 364 E HN 0.330 nan 8.360 nan 0.000 0.459 365 M N 0.202 119.806 119.600 0.007 0.000 2.080 365 M HA -0.199 4.300 4.480 0.031 0.000 0.260 365 M C 2.375 178.666 176.300 -0.015 0.000 1.068 365 M CA 1.885 57.177 55.300 -0.014 0.000 1.109 365 M CB -0.263 32.323 32.600 -0.022 0.000 1.342 365 M HN 0.017 nan 8.290 nan 0.000 0.405 366 K N 0.261 120.650 120.400 -0.018 0.000 2.026 366 K HA -0.210 4.129 4.320 0.031 0.000 0.208 366 K C 2.119 178.729 176.600 0.017 0.000 1.048 366 K CA 1.507 57.789 56.287 -0.009 0.000 0.929 366 K CB -0.120 32.370 32.500 -0.017 0.000 0.713 366 K HN 0.164 nan 8.250 nan 0.000 0.439 367 R N 0.754 121.275 120.500 0.036 0.000 2.083 367 R HA -0.165 4.194 4.340 0.031 0.000 0.237 367 R C 2.274 178.576 176.300 0.003 0.000 1.137 367 R CA 2.268 58.384 56.100 0.026 0.000 0.951 367 R CB -0.093 30.223 30.300 0.026 0.000 0.851 367 R HN 0.320 nan 8.270 nan 0.000 0.434 368 R N -1.562 118.935 120.500 -0.005 0.000 2.334 368 R HA 0.202 4.560 4.340 0.031 0.000 0.212 368 R C 0.754 177.043 176.300 -0.017 0.000 0.897 368 R CA 0.668 56.759 56.100 -0.015 0.000 1.056 368 R CB 0.449 30.735 30.300 -0.023 0.000 1.046 368 R HN 0.265 nan 8.270 nan 0.000 0.513 369 G N 0.760 109.551 108.800 -0.015 0.000 2.160 369 G HA2 -0.301 3.678 3.960 0.031 0.000 0.244 369 G HA3 -0.301 3.678 3.960 0.031 0.000 0.244 369 G C 0.222 175.106 174.900 -0.027 0.000 1.022 369 G CA 0.058 45.147 45.100 -0.018 0.000 0.741 369 G HN 0.690 nan 8.290 nan 0.000 0.508 370 A N -0.582 122.220 122.820 -0.030 0.000 2.477 370 A HA 0.668 5.007 4.320 0.031 0.000 0.246 370 A C 1.354 178.912 177.584 -0.044 0.000 1.078 370 A CA 0.791 52.803 52.037 -0.041 0.000 0.770 370 A CB 0.267 19.242 19.000 -0.041 0.000 1.011 370 A HN 0.557 nan 8.150 nan 0.000 0.494 371 R N 0.805 121.265 120.500 -0.066 0.000 2.156 371 R HA 0.092 4.451 4.340 0.031 0.000 0.207 371 R C -0.215 176.033 176.300 -0.087 0.000 1.040 371 R CA 0.757 56.815 56.100 -0.069 0.000 1.013 371 R CB 0.125 30.370 30.300 -0.090 0.000 0.931 371 R HN 0.631 nan 8.270 nan 0.000 0.465 372 K N 0.697 121.005 120.400 -0.153 0.000 2.463 372 K HA 0.431 4.769 4.320 0.031 0.000 0.255 372 K C -0.741 175.823 176.600 -0.059 0.000 0.942 372 K CA -0.471 55.679 56.287 -0.228 0.000 0.814 372 K CB 2.381 34.433 32.500 -0.746 0.000 1.122 372 K HN 0.075 nan 8.250 nan 0.000 0.425 373 G N 1.963 110.838 108.800 0.125 0.000 2.569 373 G HA2 0.773 4.752 3.960 0.031 0.000 0.300 373 G HA3 0.773 4.752 3.960 0.031 0.000 0.300 373 G C -1.790 173.243 174.900 0.221 0.000 1.269 373 G CA -0.694 44.477 45.100 0.118 0.000 0.959 373 G HN 0.493 nan 8.290 nan 0.000 0.478 374 L N 0.237 121.535 121.223 0.125 0.000 2.493 374 L HA 0.827 5.186 4.340 0.031 0.000 0.265 374 L C -0.471 176.439 176.870 0.067 0.000 0.954 374 L CA -0.838 54.089 54.840 0.146 0.000 0.844 374 L CB 1.987 44.174 42.059 0.214 0.000 1.302 374 L HN 0.825 nan 8.230 nan 0.000 0.405 375 A N 2.738 125.612 122.820 0.090 0.000 2.337 375 A HA 0.837 5.176 4.320 0.031 0.000 0.329 375 A C -0.607 177.044 177.584 0.113 0.000 1.146 375 A CA -0.409 51.673 52.037 0.075 0.000 0.800 375 A CB 1.824 20.863 19.000 0.066 0.000 1.220 375 A HN 0.664 nan 8.150 nan 0.000 0.472 376 T N 1.329 115.952 114.554 0.116 0.000 2.982 376 T HA 0.610 4.979 4.350 0.031 0.000 0.321 376 T C -1.766 173.006 174.700 0.119 0.000 1.229 376 T CA -0.293 61.893 62.100 0.144 0.000 1.044 376 T CB 0.467 69.464 68.868 0.214 0.000 1.184 376 T HN 0.586 nan 8.240 nan 0.000 0.477 377 L N 3.344 124.630 121.223 0.106 0.000 2.409 377 L HA 0.702 5.060 4.340 0.031 0.000 0.262 377 L C 0.414 177.333 176.870 0.083 0.000 0.992 377 L CA -0.902 53.989 54.840 0.085 0.000 0.817 377 L CB 1.719 43.817 42.059 0.065 0.000 1.350 377 L HN 0.947 nan 8.230 nan 0.000 0.411 378 C N 0.624 119.968 119.300 0.073 0.000 2.500 378 C HA 0.838 5.316 4.460 0.031 0.000 0.367 378 C C 0.038 175.070 174.990 0.070 0.000 1.283 378 C CA -0.872 58.188 59.018 0.070 0.000 2.456 378 C CB 0.015 27.795 27.740 0.067 0.000 2.457 378 C HN 0.654 nan 8.230 nan 0.000 0.632 379 I N 1.692 122.306 120.570 0.072 0.000 2.534 379 I HA 0.454 4.642 4.170 0.031 0.000 0.288 379 I C 0.933 177.097 176.117 0.078 0.000 1.077 379 I CA -0.273 61.070 61.300 0.071 0.000 1.051 379 I CB 1.490 39.535 38.000 0.075 0.000 1.234 379 I HN 1.077 nan 8.210 nan 0.000 0.425 380 G N 2.902 111.743 108.800 0.070 0.000 2.464 380 G HA2 0.316 4.294 3.960 0.031 0.000 0.231 380 G HA3 0.316 4.294 3.960 0.031 0.000 0.231 380 G C 1.051 176.015 174.900 0.107 0.000 1.267 380 G CA 0.621 45.765 45.100 0.074 0.000 0.863 380 G HN 1.275 nan 8.290 nan 0.000 0.559 381 G N -0.350 108.543 108.800 0.155 0.000 2.168 381 G HA2 0.239 4.218 3.960 0.031 0.000 0.263 381 G HA3 0.239 4.218 3.960 0.031 0.000 0.263 381 G C 1.220 176.248 174.900 0.214 0.000 0.977 381 G CA 0.997 46.262 45.100 0.276 0.000 0.659 381 G HN 2.804 nan 8.290 nan 0.000 0.533 382 G N -1.407 107.478 108.800 0.142 0.000 2.842 382 G HA2 0.176 4.154 3.960 0.031 0.000 0.242 382 G HA3 0.176 4.154 3.960 0.031 0.000 0.242 382 G C -0.178 174.770 174.900 0.081 0.000 1.135 382 G CA 0.629 45.790 45.100 0.101 0.000 1.048 382 G HN 1.249 nan 8.290 nan 0.000 0.530 383 M N -0.742 118.906 119.600 0.080 0.000 2.683 383 M HA 0.756 5.254 4.480 0.031 0.000 0.274 383 M C 0.318 176.661 176.300 0.072 0.000 1.272 383 M CA -0.403 54.941 55.300 0.073 0.000 0.833 383 M CB 2.373 35.023 32.600 0.083 0.000 1.708 383 M HN 0.712 nan 8.290 nan 0.000 0.463 384 G N 0.071 108.915 108.800 0.073 0.000 2.619 384 G HA2 0.734 4.713 3.960 0.031 0.000 0.296 384 G HA3 0.734 4.713 3.960 0.031 0.000 0.296 384 G C -2.245 172.717 174.900 0.103 0.000 1.334 384 G CA -0.681 44.467 45.100 0.080 0.000 0.934 384 G HN 0.578 nan 8.290 nan 0.000 0.476 385 V N -0.245 119.741 119.914 0.119 0.000 2.841 385 V HA 0.918 5.057 4.120 0.031 0.000 0.310 385 V C -0.648 175.542 176.094 0.159 0.000 1.090 385 V CA -0.116 62.282 62.300 0.163 0.000 0.930 385 V CB 1.749 33.683 31.823 0.185 0.000 1.014 385 V HN 1.723 nan 8.190 nan 0.000 0.425 386 A N 6.676 129.607 122.820 0.185 0.000 2.515 386 A HA 0.936 5.275 4.320 0.031 0.000 0.298 386 A C -1.085 176.618 177.584 0.198 0.000 1.059 386 A CA -0.632 51.506 52.037 0.170 0.000 0.698 386 A CB 2.064 21.152 19.000 0.147 0.000 1.289 386 A HN 1.270 nan 8.150 nan 0.000 0.404 387 M N 1.509 121.207 119.600 0.164 0.000 2.386 387 M HA 0.558 5.056 4.480 0.031 0.000 0.293 387 M C -1.775 174.589 176.300 0.107 0.000 1.120 387 M CA -0.291 55.101 55.300 0.154 0.000 0.909 387 M CB 1.632 34.312 32.600 0.133 0.000 1.661 387 M HN 0.695 nan 8.290 nan 0.000 0.452 388 C N 5.072 124.396 119.300 0.041 0.000 2.341 388 C HA 0.722 5.201 4.460 0.031 0.000 0.338 388 C C -0.406 174.609 174.990 0.042 0.000 1.257 388 C CA -0.733 58.282 59.018 -0.005 0.000 1.883 388 C CB 0.465 27.959 27.740 -0.410 0.000 2.334 388 C HN 0.627 nan 8.230 nan 0.000 0.524 389 I N 2.741 123.435 120.570 0.207 0.000 2.498 389 I HA 0.468 4.656 4.170 0.031 0.000 0.290 389 I C -0.193 176.129 176.117 0.341 0.000 1.032 389 I CA -0.235 61.181 61.300 0.193 0.000 1.073 389 I CB 1.646 39.716 38.000 0.117 0.000 1.251 389 I HN 0.738 nan 8.210 nan 0.000 0.426 390 E N 3.391 123.756 120.200 0.276 0.000 2.222 390 E HA 0.455 4.823 4.350 0.031 0.000 0.267 390 E C -0.394 176.275 176.600 0.115 0.000 0.884 390 E CA -0.493 56.058 56.400 0.251 0.000 0.764 390 E CB 1.760 31.670 29.700 0.350 0.000 1.169 390 E HN 0.671 nan 8.360 nan 0.000 0.413 391 S N 3.796 119.534 115.700 0.063 0.000 2.576 391 S HA 0.271 4.760 4.470 0.031 0.000 0.276 391 S C 0.243 174.860 174.600 0.028 0.000 1.339 391 S CA -0.613 57.603 58.200 0.025 0.000 1.039 391 S CB 0.552 63.753 63.200 0.001 0.000 0.902 391 S HN 0.497 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.232 121.223 0.016 0.000 2.949 392 L HA 0.000 4.359 4.340 0.031 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 0.000 0.813 392 L CB 0.000 42.066 42.059 0.012 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502