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 1qfl_1_C 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 IAIGHPIGAS 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 0.000 174.614 174.600 0.024 0.000 1.055 4 S CA 0.000 58.215 58.200 0.025 0.000 1.107 4 S CB 0.000 63.215 63.200 0.026 0.000 0.593 5 I N 4.672 125.258 120.570 0.026 0.000 2.359 5 I HA 0.736 4.906 4.170 0.000 0.000 0.294 5 I C 0.166 176.294 176.117 0.018 0.000 0.987 5 I CA -0.890 60.423 61.300 0.021 0.000 1.225 5 I CB 1.242 39.255 38.000 0.022 0.000 1.366 5 I HN 0.474 nan 8.210 nan 0.000 0.466 6 V N 4.213 124.135 119.914 0.012 0.000 3.113 6 V HA 0.612 4.732 4.120 0.000 0.000 0.316 6 V C -0.192 175.901 176.094 -0.001 0.000 1.125 6 V CA -0.955 61.350 62.300 0.008 0.000 1.026 6 V CB 2.646 34.473 31.823 0.006 0.000 1.080 6 V HN 0.474 nan 8.190 nan 0.000 0.444 7 I N 2.539 123.104 120.570 -0.009 0.000 2.282 7 I HA 0.391 4.561 4.170 0.000 0.000 0.290 7 I C 1.553 177.656 176.117 -0.023 0.000 1.090 7 I CA -0.034 61.254 61.300 -0.019 0.000 1.231 7 I CB 1.126 39.108 38.000 -0.030 0.000 1.434 7 I HN 0.940 nan 8.210 nan 0.000 0.487 8 A N 5.069 127.883 122.820 -0.011 0.000 1.865 8 A HA -0.100 4.221 4.320 0.000 0.000 0.217 8 A C 1.160 178.738 177.584 -0.010 0.000 1.191 8 A CA 1.859 53.892 52.037 -0.007 0.000 0.623 8 A CB -0.149 18.854 19.000 0.005 0.000 0.826 8 A HN 0.691 nan 8.150 nan 0.000 0.444 9 S N -3.731 111.971 115.700 0.005 0.000 2.671 9 S HA 0.810 5.280 4.470 0.000 0.000 0.277 9 S C -0.658 173.982 174.600 0.067 0.000 1.165 9 S CA -0.113 58.108 58.200 0.034 0.000 0.822 9 S CB 1.377 64.617 63.200 0.066 0.000 1.150 9 S HN 1.825 nan 8.310 nan 0.000 0.479 10 A N -0.271 122.661 122.820 0.186 0.000 2.612 10 A HA 0.999 5.319 4.320 0.000 0.000 0.293 10 A C -0.931 176.851 177.584 0.330 0.000 1.075 10 A CA -0.424 51.759 52.037 0.242 0.000 0.680 10 A CB 0.834 19.973 19.000 0.231 0.000 1.279 10 A HN 2.397 nan 8.150 nan 0.000 0.411 11 A N 0.698 123.631 122.820 0.189 0.000 2.594 11 A HA 0.823 5.144 4.320 0.000 0.000 0.296 11 A C -0.770 176.846 177.584 0.053 0.000 1.056 11 A CA -0.109 51.981 52.037 0.089 0.000 0.693 11 A CB 1.139 20.173 19.000 0.056 0.000 1.278 11 A HN 1.992 nan 8.150 nan 0.000 0.408 12 R N 0.070 120.581 120.500 0.018 0.000 2.771 12 R HA 0.811 5.151 4.340 0.000 0.000 0.274 12 R C -0.046 176.256 176.300 0.004 0.000 0.987 12 R CA 0.076 56.181 56.100 0.009 0.000 0.908 12 R CB 1.468 31.776 30.300 0.014 0.000 1.213 12 R HN 0.960 nan 8.270 nan 0.000 0.468 13 T N -0.374 114.176 114.554 -0.007 0.000 2.754 13 T HA 0.524 4.875 4.350 0.000 0.000 0.286 13 T C 0.844 175.585 174.700 0.069 0.000 0.997 13 T CA -0.311 61.804 62.100 0.026 0.000 0.982 13 T CB 0.828 69.642 68.868 -0.090 0.000 1.027 13 T HN 0.784 nan 8.240 nan 0.000 0.529 14 A N 0.423 123.336 122.820 0.155 0.000 2.366 14 A HA 0.520 4.840 4.320 0.000 0.000 0.250 14 A C 0.173 177.858 177.584 0.168 0.000 1.099 14 A CA -0.699 51.411 52.037 0.122 0.000 0.794 14 A CB -0.125 18.957 19.000 0.136 0.000 1.056 14 A HN 0.827 nan 8.150 nan 0.000 0.499 15 V N 1.216 121.159 119.914 0.049 0.000 2.383 15 V HA 0.495 4.616 4.120 0.000 0.000 0.275 15 V C 1.061 177.146 176.094 -0.016 0.000 1.036 15 V CA 0.029 62.362 62.300 0.055 0.000 0.889 15 V CB 0.846 32.663 31.823 -0.008 0.000 0.985 15 V HN 1.113 nan 8.190 nan 0.000 0.459 16 G N 3.459 112.246 108.800 -0.021 0.000 2.444 16 G HA2 0.398 4.358 3.960 0.000 0.000 0.268 16 G HA3 0.398 4.358 3.960 0.000 0.000 0.268 16 G C 0.125 174.945 174.900 -0.134 0.000 1.203 16 G CA -0.210 44.709 45.100 -0.301 0.000 0.835 16 G HN 0.641 nan 8.290 nan 0.000 0.543 17 S N -0.119 115.511 115.700 -0.117 0.000 2.614 17 S HA 0.276 4.746 4.470 0.000 0.000 0.265 17 S C -0.120 174.497 174.600 0.030 0.000 1.303 17 S CA -0.387 57.794 58.200 -0.032 0.000 1.000 17 S CB 0.691 63.944 63.200 0.087 0.000 0.935 17 S HN 0.428 nan 8.310 nan 0.000 0.551 18 F N 3.222 123.096 119.950 -0.126 0.000 2.543 18 F HA 0.125 4.653 4.527 0.000 0.000 0.375 18 F C 1.027 176.805 175.800 -0.038 0.000 1.075 18 F CA -0.498 57.455 58.000 -0.079 0.000 1.225 18 F CB -0.636 38.322 39.000 -0.070 0.000 1.099 18 F HN 0.624 nan 8.300 nan 0.000 0.561 19 N N 2.712 121.231 118.700 -0.302 0.000 2.725 19 N HA -0.193 4.547 4.740 0.000 0.000 0.249 19 N C 0.240 175.664 175.510 -0.142 0.000 1.103 19 N CA 0.948 53.810 53.050 -0.314 0.000 0.707 19 N CB -1.377 36.819 38.487 -0.485 0.000 1.043 19 N HN 0.834 nan 8.380 nan 0.000 0.553 20 G N -0.483 108.261 108.800 -0.093 0.000 3.310 20 G HA2 0.628 4.588 3.960 0.000 0.000 0.176 20 G HA3 0.628 4.588 3.960 0.000 0.000 0.176 20 G C 1.102 175.928 174.900 -0.123 0.000 1.307 20 G CA 0.386 45.431 45.100 -0.091 0.000 0.935 20 G HN 0.264 nan 8.290 nan 0.000 0.628 21 A N -0.588 122.090 122.820 -0.236 0.000 1.917 21 A HA 0.019 4.339 4.320 0.000 0.000 0.219 21 A C 1.709 179.180 177.584 -0.188 0.000 1.182 21 A CA 1.771 53.619 52.037 -0.315 0.000 0.633 21 A CB -0.553 18.115 19.000 -0.552 0.000 0.819 21 A HN 0.371 nan 8.150 nan 0.000 0.448 22 F N -0.786 119.143 119.950 -0.036 0.000 2.641 22 F HA 0.476 5.003 4.527 0.000 0.000 0.302 22 F C 2.141 177.901 175.800 -0.067 0.000 1.098 22 F CA -0.798 57.159 58.000 -0.071 0.000 1.318 22 F CB -1.070 37.844 39.000 -0.142 0.000 1.035 22 F HN 0.240 nan 8.300 nan 0.000 0.551 23 A N 0.712 123.572 122.820 0.066 0.000 1.969 23 A HA -0.285 4.035 4.320 0.000 0.000 0.223 23 A C 1.984 179.569 177.584 0.002 0.000 1.218 23 A CA 2.322 54.354 52.037 -0.008 0.000 0.667 23 A CB -0.563 18.404 19.000 -0.056 0.000 0.826 23 A HN 0.420 nan 8.150 nan 0.000 0.472 24 N N -0.849 117.870 118.700 0.030 0.000 2.234 24 N HA 0.075 4.815 4.740 0.000 0.000 0.227 24 N C -0.819 174.701 175.510 0.017 0.000 1.151 24 N CA 0.146 53.207 53.050 0.018 0.000 0.865 24 N CB 0.594 39.092 38.487 0.019 0.000 1.066 24 N HN 0.307 nan 8.380 nan 0.000 0.515 25 T N 2.760 117.321 114.554 0.012 0.000 2.744 25 T HA 0.325 4.676 4.350 0.000 0.000 0.291 25 T C -2.540 172.073 174.700 -0.145 0.000 0.957 25 T CA -1.275 60.789 62.100 -0.060 0.000 1.002 25 T CB 1.960 70.753 68.868 -0.126 0.000 0.919 25 T HN 0.003 nan 8.240 nan 0.000 0.468 26 P HA 0.250 nan 4.420 nan 0.000 0.276 26 P C 0.608 177.707 177.300 -0.335 0.000 1.230 26 P CA -0.309 62.649 63.100 -0.237 0.000 0.776 26 P CB 0.577 32.091 31.700 -0.310 0.000 0.888 27 A N 4.092 126.785 122.820 -0.212 0.000 1.903 27 A HA -0.281 4.039 4.320 0.000 0.000 0.219 27 A C 2.033 179.497 177.584 -0.201 0.000 1.191 27 A CA 2.160 54.078 52.037 -0.198 0.000 0.638 27 A CB -1.999 16.945 19.000 -0.094 0.000 0.823 27 A HN 0.818 nan 8.150 nan 0.000 0.451 28 H N -0.896 118.129 119.070 -0.076 0.000 2.426 28 H HA -0.141 4.415 4.556 0.000 0.000 0.298 28 H C 1.658 176.960 175.328 -0.043 0.000 1.107 28 H CA 1.541 57.556 56.048 -0.054 0.000 1.298 28 H CB -0.439 29.305 29.762 -0.029 0.000 1.377 28 H HN 0.670 nan 8.280 nan 0.000 0.519 29 E N 0.990 120.925 120.200 -0.442 0.000 2.031 29 E HA -0.111 4.240 4.350 0.000 0.000 0.193 29 E C 2.739 179.308 176.600 -0.052 0.000 0.994 29 E CA 1.286 57.605 56.400 -0.134 0.000 0.800 29 E CB -0.002 29.631 29.700 -0.111 0.000 0.752 29 E HN 0.413 nan 8.360 nan 0.000 0.447 30 L N 0.426 121.417 121.223 -0.387 0.000 2.043 30 L HA -0.183 4.157 4.340 0.000 0.000 0.212 30 L C 2.609 179.364 176.870 -0.191 0.000 1.075 30 L CA 1.439 55.952 54.840 -0.545 0.000 0.752 30 L CB -0.851 40.777 42.059 -0.719 0.000 0.891 30 L HN 0.247 nan 8.230 nan 0.000 0.432 31 G N -0.518 108.208 108.800 -0.123 0.000 2.421 31 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 31 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 31 G C 1.791 176.695 174.900 0.007 0.000 1.171 31 G CA 0.899 45.970 45.100 -0.049 0.000 0.775 31 G HN 0.474 nan 8.290 nan 0.000 0.543 32 A N 0.476 123.327 122.820 0.051 0.000 1.869 32 A HA -0.157 4.163 4.320 0.000 0.000 0.218 32 A C 2.515 180.137 177.584 0.064 0.000 1.203 32 A CA 2.827 54.907 52.037 0.072 0.000 0.638 32 A CB -1.330 17.736 19.000 0.111 0.000 0.831 32 A HN 0.311 nan 8.150 nan 0.000 0.450 33 T N -0.548 114.068 114.554 0.103 0.000 2.803 33 T HA -0.116 4.235 4.350 0.000 0.000 0.269 33 T C 1.783 176.521 174.700 0.064 0.000 1.052 33 T CA 1.607 63.769 62.100 0.104 0.000 1.136 33 T CB -0.360 68.652 68.868 0.240 0.000 0.864 33 T HN 0.190 nan 8.240 nan 0.000 0.467 34 V N 0.828 120.766 119.914 0.040 0.000 2.591 34 V HA -0.006 4.114 4.120 0.000 0.000 0.249 34 V C 2.289 178.394 176.094 0.020 0.000 1.053 34 V CA 0.941 63.254 62.300 0.022 0.000 1.068 34 V CB -0.490 31.331 31.823 -0.003 0.000 0.689 34 V HN 0.490 nan 8.190 nan 0.000 0.462 35 I N 0.017 120.596 120.570 0.015 0.000 2.179 35 I HA -0.225 3.946 4.170 0.000 0.000 0.242 35 I C 2.599 178.727 176.117 0.018 0.000 1.088 35 I CA 1.605 62.912 61.300 0.011 0.000 1.357 35 I CB -0.413 37.592 38.000 0.008 0.000 1.051 35 I HN 0.240 nan 8.210 nan 0.000 0.409 36 S N 0.629 116.343 115.700 0.023 0.000 2.368 36 S HA -0.160 4.311 4.470 0.000 0.000 0.225 36 S C 2.256 176.871 174.600 0.024 0.000 1.030 36 S CA 1.339 59.552 58.200 0.021 0.000 0.999 36 S CB -0.358 62.853 63.200 0.019 0.000 0.844 36 S HN 0.539 nan 8.310 nan 0.000 0.459 37 A N 1.631 124.468 122.820 0.029 0.000 1.865 37 A HA -0.103 4.217 4.320 0.000 0.000 0.217 37 A C 2.480 180.089 177.584 0.043 0.000 1.191 37 A CA 1.964 54.021 52.037 0.033 0.000 0.623 37 A CB -1.274 17.747 19.000 0.035 0.000 0.826 37 A HN 0.572 nan 8.150 nan 0.000 0.444 38 V N -2.111 117.829 119.914 0.044 0.000 2.332 38 V HA -0.207 3.913 4.120 0.000 0.000 0.248 38 V C 2.183 178.301 176.094 0.040 0.000 1.055 38 V CA 1.864 64.195 62.300 0.051 0.000 1.038 38 V CB -1.034 30.816 31.823 0.044 0.000 0.651 38 V HN 0.315 nan 8.190 nan 0.000 0.450 39 L N 0.905 122.145 121.223 0.029 0.000 1.970 39 L HA -0.148 4.193 4.340 0.000 0.000 0.212 39 L C 2.923 179.808 176.870 0.026 0.000 1.071 39 L CA 2.719 57.574 54.840 0.024 0.000 0.751 39 L CB -1.622 40.448 42.059 0.018 0.000 0.889 39 L HN 0.693 nan 8.230 nan 0.000 0.432 40 E N 0.510 120.726 120.200 0.026 0.000 2.051 40 E HA -0.260 4.090 4.350 0.000 0.000 0.192 40 E C 2.207 178.827 176.600 0.033 0.000 0.991 40 E CA 1.299 57.715 56.400 0.025 0.000 0.799 40 E CB -0.180 29.532 29.700 0.021 0.000 0.748 40 E HN 0.386 nan 8.360 nan 0.000 0.449 41 R N -0.210 120.317 120.500 0.045 0.000 2.211 41 R HA -0.097 4.244 4.340 0.000 0.000 0.240 41 R C 1.982 178.314 176.300 0.054 0.000 1.144 41 R CA 1.245 57.381 56.100 0.060 0.000 0.992 41 R CB -0.155 30.201 30.300 0.093 0.000 0.869 41 R HN 0.242 nan 8.270 nan 0.000 0.462 42 A N -0.820 122.025 122.820 0.042 0.000 2.390 42 A HA 0.314 4.634 4.320 0.000 0.000 0.232 42 A C 1.129 178.728 177.584 0.024 0.000 1.233 42 A CA 0.444 52.500 52.037 0.032 0.000 0.907 42 A CB 0.525 19.541 19.000 0.027 0.000 0.967 42 A HN 0.325 nan 8.150 nan 0.000 0.512 43 G N -0.549 108.265 108.800 0.024 0.000 2.198 43 G HA2 -0.151 3.809 3.960 0.000 0.000 0.257 43 G HA3 -0.151 3.809 3.960 0.000 0.000 0.257 43 G C -0.039 174.871 174.900 0.016 0.000 1.042 43 G CA 0.306 45.418 45.100 0.019 0.000 0.791 43 G HN 0.866 nan 8.290 nan 0.000 0.502 44 V N 0.160 120.084 119.914 0.017 0.000 2.513 44 V HA 0.817 4.938 4.120 0.000 0.000 0.299 44 V C 0.780 176.882 176.094 0.014 0.000 1.035 44 V CA -0.423 61.886 62.300 0.015 0.000 0.889 44 V CB 1.768 33.600 31.823 0.015 0.000 0.988 44 V HN 1.118 nan 8.190 nan 0.000 0.440 45 A N 3.263 126.090 122.820 0.012 0.000 2.363 45 A HA 0.671 4.992 4.320 0.000 0.000 0.270 45 A C 1.463 179.053 177.584 0.011 0.000 1.121 45 A CA 0.271 52.314 52.037 0.011 0.000 0.800 45 A CB 0.776 19.782 19.000 0.010 0.000 1.052 45 A HN 1.380 nan 8.150 nan 0.000 0.493 46 A N 2.848 125.675 122.820 0.011 0.000 1.927 46 A HA -0.089 4.231 4.320 0.000 0.000 0.220 46 A C 2.256 179.847 177.584 0.011 0.000 1.185 46 A CA 2.585 54.628 52.037 0.011 0.000 0.639 46 A CB -1.318 17.688 19.000 0.010 0.000 0.820 46 A HN 1.572 nan 8.150 nan 0.000 0.451 47 G N -0.454 108.352 108.800 0.010 0.000 2.475 47 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 47 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 47 G C 1.235 176.141 174.900 0.011 0.000 1.125 47 G CA 0.987 46.093 45.100 0.010 0.000 0.755 47 G HN 0.750 nan 8.290 nan 0.000 0.565 48 E N -0.221 119.985 120.200 0.011 0.000 2.502 48 E HA 0.118 4.468 4.350 0.000 0.000 0.194 48 E C 0.027 176.635 176.600 0.014 0.000 1.062 48 E CA -0.363 56.044 56.400 0.012 0.000 0.867 48 E CB 0.521 30.227 29.700 0.012 0.000 0.888 48 E HN 0.206 nan 8.360 nan 0.000 0.510 49 V N 2.526 122.448 119.914 0.014 0.000 2.455 49 V HA -0.012 4.109 4.120 0.000 0.000 0.273 49 V C 0.773 176.880 176.094 0.021 0.000 1.045 49 V CA 0.158 62.468 62.300 0.016 0.000 0.976 49 V CB 0.890 32.721 31.823 0.014 0.000 0.993 49 V HN 0.197 nan 8.190 nan 0.000 0.475 50 N N 3.377 122.092 118.700 0.026 0.000 2.197 50 N HA 0.043 4.783 4.740 0.000 0.000 0.184 50 N C 0.527 176.067 175.510 0.050 0.000 1.030 50 N CA 0.534 53.605 53.050 0.034 0.000 0.851 50 N CB 0.443 38.951 38.487 0.036 0.000 1.003 50 N HN 0.788 nan 8.380 nan 0.000 0.430 51 E N -0.162 120.072 120.200 0.057 0.000 2.383 51 E HA 0.436 4.786 4.350 0.000 0.000 0.275 51 E C -1.860 174.762 176.600 0.036 0.000 0.918 51 E CA -0.609 55.843 56.400 0.085 0.000 0.764 51 E CB 2.244 32.044 29.700 0.167 0.000 1.252 51 E HN -0.263 nan 8.360 nan 0.000 0.449 52 V N 4.382 124.301 119.914 0.009 0.000 2.444 52 V HA 0.447 4.568 4.120 0.000 0.000 0.294 52 V C -0.376 175.572 176.094 -0.243 0.000 1.022 52 V CA -0.540 61.712 62.300 -0.080 0.000 0.850 52 V CB 1.283 33.078 31.823 -0.048 0.000 0.992 52 V HN 0.533 nan 8.190 nan 0.000 0.426 53 I N 6.332 126.667 120.570 -0.391 0.000 2.406 53 I HA 0.552 4.723 4.170 0.000 0.000 0.290 53 I C -0.902 174.912 176.117 -0.505 0.000 0.999 53 I CA -0.493 60.326 61.300 -0.802 0.000 1.124 53 I CB 1.695 39.149 38.000 -0.911 0.000 1.289 53 I HN 0.352 nan 8.210 nan 0.000 0.441 54 L N 5.521 126.479 121.223 -0.443 0.000 2.441 54 L HA 0.507 4.848 4.340 0.000 0.000 0.270 54 L C 0.430 177.172 176.870 -0.213 0.000 0.973 54 L CA -0.581 54.105 54.840 -0.256 0.000 0.842 54 L CB 2.024 43.990 42.059 -0.155 0.000 1.239 54 L HN 0.678 nan 8.230 nan 0.000 0.406 55 G N 2.162 110.854 108.800 -0.180 0.000 2.343 55 G HA2 0.376 4.336 3.960 0.000 0.000 0.254 55 G HA3 0.376 4.336 3.960 0.000 0.000 0.254 55 G C -0.658 174.191 174.900 -0.085 0.000 1.277 55 G CA 0.117 45.143 45.100 -0.123 0.000 0.909 55 G HN 0.636 nan 8.290 nan 0.000 0.502 56 Q N 2.181 121.944 119.800 -0.063 0.000 2.364 56 Q HA 0.230 4.570 4.340 0.000 0.000 0.251 56 Q C -0.476 175.504 176.000 -0.034 0.000 0.927 56 Q CA -0.732 55.042 55.803 -0.048 0.000 0.924 56 Q CB 1.792 30.505 28.738 -0.041 0.000 1.419 56 Q HN 0.291 nan 8.270 nan 0.000 0.427 57 V N 3.930 123.821 119.914 -0.039 0.000 2.599 57 V HA 0.084 4.204 4.120 0.000 0.000 0.245 57 V C 0.637 176.710 176.094 -0.035 0.000 1.046 57 V CA 0.853 63.130 62.300 -0.038 0.000 1.065 57 V CB 0.232 32.023 31.823 -0.055 0.000 0.703 57 V HN 0.668 nan 8.190 nan 0.000 0.464 58 L N 2.408 123.610 121.223 -0.035 0.000 2.502 58 L HA 0.349 4.690 4.340 0.000 0.000 0.247 58 L C -2.106 174.756 176.870 -0.013 0.000 1.180 58 L CA -0.795 54.029 54.840 -0.027 0.000 0.956 58 L CB 1.498 43.536 42.059 -0.035 0.000 1.282 58 L HN 0.167 nan 8.230 nan 0.000 0.470 59 P HA 0.135 nan 4.420 nan 0.000 0.266 59 P C 0.488 177.797 177.300 0.015 0.000 1.381 59 P CA -0.080 63.026 63.100 0.009 0.000 0.940 59 P CB 0.556 32.264 31.700 0.013 0.000 1.435 60 A N 0.814 123.640 122.820 0.010 0.000 2.567 60 A HA 0.384 4.704 4.320 0.000 0.000 0.240 60 A C 1.614 179.213 177.584 0.025 0.000 1.053 60 A CA 0.927 52.974 52.037 0.016 0.000 0.755 60 A CB -1.189 17.817 19.000 0.011 0.000 0.978 60 A HN 0.399 nan 8.150 nan 0.000 0.507 61 G N 1.561 110.379 108.800 0.029 0.000 2.168 61 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 61 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 61 G C 0.627 175.552 174.900 0.042 0.000 0.977 61 G CA 0.952 46.073 45.100 0.035 0.000 0.659 61 G HN 1.029 nan 8.290 nan 0.000 0.533 62 E N -0.054 120.175 120.200 0.047 0.000 2.478 62 E HA 0.428 4.779 4.350 0.000 0.000 0.194 62 E C 1.507 178.143 176.600 0.059 0.000 1.045 62 E CA 1.119 57.563 56.400 0.073 0.000 0.868 62 E CB -0.089 29.668 29.700 0.094 0.000 0.885 62 E HN 1.739 nan 8.360 nan 0.000 0.505 63 G N 0.590 109.409 108.800 0.033 0.000 2.610 63 G HA2 -0.261 3.699 3.960 0.000 0.000 0.304 63 G HA3 -0.261 3.699 3.960 0.000 0.000 0.304 63 G C -0.941 173.962 174.900 0.004 0.000 1.309 63 G CA -0.497 44.611 45.100 0.014 0.000 0.906 63 G HN 0.262 nan 8.290 nan 0.000 0.521 64 Q N 0.226 120.022 119.800 -0.006 0.000 2.330 64 Q HA 0.297 4.637 4.340 0.000 0.000 0.279 64 Q C 0.992 176.985 176.000 -0.011 0.000 1.024 64 Q CA 0.513 56.314 55.803 -0.004 0.000 0.900 64 Q CB 0.302 29.036 28.738 -0.007 0.000 1.221 64 Q HN 0.859 nan 8.270 nan 0.000 0.396 65 N N 3.487 122.191 118.700 0.007 0.000 2.780 65 N HA -0.184 4.556 4.740 0.000 0.000 0.296 65 N C -2.250 173.256 175.510 -0.007 0.000 1.074 65 N CA -0.104 52.955 53.050 0.015 0.000 0.806 65 N CB -0.002 38.505 38.487 0.032 0.000 0.966 65 N HN 0.411 nan 8.380 nan 0.000 0.585 66 P HA -0.186 nan 4.420 nan 0.000 0.217 66 P C 1.099 178.399 177.300 0.000 0.000 1.148 66 P CA 2.095 65.197 63.100 0.003 0.000 0.834 66 P CB -0.005 31.733 31.700 0.063 0.000 0.783 67 A N -0.048 122.769 122.820 -0.006 0.000 1.865 67 A HA -0.251 4.069 4.320 0.000 0.000 0.217 67 A C 2.422 179.995 177.584 -0.017 0.000 1.191 67 A CA 2.230 54.252 52.037 -0.025 0.000 0.623 67 A CB -1.205 17.763 19.000 -0.052 0.000 0.826 67 A HN 0.030 nan 8.150 nan 0.000 0.444 68 R N 0.146 120.643 120.500 -0.005 0.000 2.096 68 R HA -0.142 4.199 4.340 0.000 0.000 0.235 68 R C 2.191 178.464 176.300 -0.046 0.000 1.127 68 R CA 2.141 58.236 56.100 -0.008 0.000 0.968 68 R CB -0.589 29.714 30.300 0.005 0.000 0.861 68 R HN 0.734 nan 8.270 nan 0.000 0.440 69 Q N -0.736 119.003 119.800 -0.101 0.000 2.119 69 Q HA -0.004 4.336 4.340 0.000 0.000 0.201 69 Q C 2.149 178.076 176.000 -0.122 0.000 0.972 69 Q CA 1.415 57.097 55.803 -0.202 0.000 0.847 69 Q CB -0.191 28.254 28.738 -0.489 0.000 0.903 69 Q HN 0.435 nan 8.270 nan 0.000 0.433 70 A N 1.570 124.373 122.820 -0.028 0.000 1.877 70 A HA -0.142 4.178 4.320 0.000 0.000 0.216 70 A C 2.376 179.976 177.584 0.026 0.000 1.186 70 A CA 1.668 53.740 52.037 0.059 0.000 0.620 70 A CB -0.929 18.108 19.000 0.063 0.000 0.822 70 A HN 0.393 nan 8.150 nan 0.000 0.443 71 A N -0.862 121.959 122.820 0.002 0.000 1.940 71 A HA -0.138 4.182 4.320 0.000 0.000 0.219 71 A C 2.239 179.826 177.584 0.005 0.000 1.176 71 A CA 1.959 53.998 52.037 0.003 0.000 0.631 71 A CB -0.470 18.530 19.000 0.001 0.000 0.814 71 A HN 0.489 nan 8.150 nan 0.000 0.446 72 M N -1.065 118.532 119.600 -0.005 0.000 2.193 72 M HA -0.060 4.420 4.480 0.000 0.000 0.265 72 M C 2.189 178.492 176.300 0.005 0.000 1.071 72 M CA 1.715 57.013 55.300 -0.004 0.000 1.140 72 M CB -0.843 31.747 32.600 -0.017 0.000 1.369 72 M HN 0.521 nan 8.290 nan 0.000 0.423 73 K N 0.960 121.368 120.400 0.012 0.000 2.044 73 K HA -0.143 4.177 4.320 0.000 0.000 0.210 73 K C 1.755 178.376 176.600 0.034 0.000 1.049 73 K CA 1.886 58.196 56.287 0.038 0.000 0.927 73 K CB -0.112 32.444 32.500 0.093 0.000 0.713 73 K HN 0.266 nan 8.250 nan 0.000 0.443 74 A N -0.583 122.256 122.820 0.032 0.000 2.209 74 A HA 0.164 4.485 4.320 0.000 0.000 0.212 74 A C 1.416 179.010 177.584 0.016 0.000 1.158 74 A CA 1.063 53.115 52.037 0.025 0.000 0.742 74 A CB -0.406 18.609 19.000 0.026 0.000 0.790 74 A HN 0.642 nan 8.150 nan 0.000 0.472 75 G N -2.020 106.788 108.800 0.013 0.000 2.179 75 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 75 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 75 G C 0.132 175.038 174.900 0.009 0.000 0.990 75 G CA -0.065 45.040 45.100 0.009 0.000 0.646 75 G HN 0.763 nan 8.290 nan 0.000 0.517 76 V N 3.398 123.317 119.914 0.009 0.000 2.529 76 V HA 0.314 4.434 4.120 0.000 0.000 0.292 76 V C -0.815 175.285 176.094 0.009 0.000 1.028 76 V CA -0.807 61.499 62.300 0.010 0.000 1.074 76 V CB 0.721 32.550 31.823 0.011 0.000 0.958 76 V HN 0.278 nan 8.190 nan 0.000 0.481 77 P HA 0.005 nan 4.420 nan 0.000 0.269 77 P C 0.556 177.862 177.300 0.009 0.000 1.217 77 P CA -0.163 62.942 63.100 0.008 0.000 0.783 77 P CB 0.438 32.143 31.700 0.008 0.000 0.898 78 Q N 0.297 120.101 119.800 0.007 0.000 2.364 78 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 78 Q C 0.820 176.825 176.000 0.009 0.000 0.977 78 Q CA 1.475 57.282 55.803 0.007 0.000 0.885 78 Q CB -0.485 28.255 28.738 0.003 0.000 0.941 78 Q HN 0.370 nan 8.270 nan 0.000 0.464 79 E N 1.133 121.339 120.200 0.010 0.000 2.427 79 E HA 0.127 4.477 4.350 0.000 0.000 0.196 79 E C 0.389 176.998 176.600 0.016 0.000 1.028 79 E CA 0.676 57.083 56.400 0.011 0.000 0.864 79 E CB 0.138 29.844 29.700 0.009 0.000 0.813 79 E HN 0.522 nan 8.360 nan 0.000 0.514 80 A N 0.455 123.287 122.820 0.020 0.000 2.249 80 A HA 0.574 4.894 4.320 0.000 0.000 0.281 80 A C 0.551 178.159 177.584 0.040 0.000 1.127 80 A CA -0.081 51.974 52.037 0.030 0.000 0.833 80 A CB 0.330 19.348 19.000 0.029 0.000 1.140 80 A HN 0.176 nan 8.150 nan 0.000 0.502 81 T N -3.298 111.294 114.554 0.064 0.000 2.907 81 T HA 0.822 5.172 4.350 0.000 0.000 0.290 81 T C -0.545 174.237 174.700 0.136 0.000 1.066 81 T CA -0.110 62.046 62.100 0.093 0.000 1.012 81 T CB 1.712 70.638 68.868 0.096 0.000 1.184 81 T HN 2.093 nan 8.240 nan 0.000 0.522 82 A N 1.177 124.107 122.820 0.183 0.000 2.589 82 A HA 0.797 5.117 4.320 0.000 0.000 0.296 82 A C -1.786 175.988 177.584 0.315 0.000 1.062 82 A CA -1.067 51.079 52.037 0.181 0.000 0.686 82 A CB 1.365 20.402 19.000 0.061 0.000 1.282 82 A HN 1.188 nan 8.150 nan 0.000 0.404 83 W N 0.676 121.965 121.300 -0.019 0.000 3.066 83 W HA 0.739 5.399 4.660 0.000 0.000 0.330 83 W C -0.337 176.170 176.519 -0.020 0.000 1.253 83 W CA -0.942 56.392 57.345 -0.019 0.000 1.187 83 W CB 0.845 30.293 29.460 -0.020 0.000 1.434 83 W HN 1.313 nan 8.180 nan 0.000 0.572 84 G N 1.078 109.952 108.800 0.122 0.000 2.489 84 G HA2 0.866 4.826 3.960 0.000 0.000 0.327 84 G HA3 0.866 4.826 3.960 0.000 0.000 0.327 84 G C -1.255 173.692 174.900 0.078 0.000 1.189 84 G CA -1.050 44.034 45.100 -0.027 0.000 0.962 84 G HN 0.664 nan 8.290 nan 0.000 0.486 85 M N -0.484 119.104 119.600 -0.020 0.000 2.578 85 M HA 0.632 5.112 4.480 0.000 0.000 0.276 85 M C -1.693 174.612 176.300 0.008 0.000 1.245 85 M CA -1.233 54.100 55.300 0.055 0.000 0.871 85 M CB 2.194 34.839 32.600 0.076 0.000 1.722 85 M HN 0.369 nan 8.290 nan 0.000 0.473 86 N N 1.031 119.753 118.700 0.037 0.000 2.549 86 N HA 0.355 5.095 4.740 0.000 0.000 0.281 86 N C -1.790 173.736 175.510 0.027 0.000 1.084 86 N CA -0.075 52.984 53.050 0.016 0.000 0.862 86 N CB 1.880 40.376 38.487 0.015 0.000 1.333 86 N HN 0.949 nan 8.380 nan 0.000 0.523 87 Q N 5.025 124.838 119.800 0.022 0.000 2.263 87 Q HA 0.371 4.711 4.340 0.000 0.000 0.337 87 Q C -0.209 175.811 176.000 0.033 0.000 0.906 87 Q CA -0.391 55.435 55.803 0.038 0.000 1.124 87 Q CB -0.089 28.677 28.738 0.048 0.000 1.255 87 Q HN 0.749 nan 8.270 nan 0.000 0.435 91 S N 1.052 116.757 115.700 0.009 0.000 2.369 91 S HA -0.154 4.316 4.470 0.000 0.000 0.225 91 S C 2.533 177.103 174.600 -0.049 0.000 1.043 91 S CA 2.110 60.295 58.200 -0.025 0.000 1.074 91 S CB -0.753 62.428 63.200 -0.032 0.000 0.962 91 S HN 0.799 nan 8.310 nan 0.000 0.433 92 G N 1.013 109.792 108.800 -0.034 0.000 2.469 92 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 92 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 92 G C 1.373 176.243 174.900 -0.050 0.000 1.136 92 G CA 1.058 46.132 45.100 -0.044 0.000 0.759 92 G HN 0.395 nan 8.290 nan 0.000 0.562 93 L N -0.076 121.129 121.223 -0.030 0.000 2.168 93 L HA 0.345 4.685 4.340 0.000 0.000 0.203 93 L C 2.637 179.458 176.870 -0.082 0.000 1.078 93 L CA 1.240 56.062 54.840 -0.030 0.000 0.780 93 L CB -0.457 41.611 42.059 0.015 0.000 0.939 93 L HN 0.138 nan 8.230 nan 0.000 0.451 94 R N 0.389 120.836 120.500 -0.089 0.000 2.105 94 R HA -0.078 4.262 4.340 0.000 0.000 0.239 94 R C 2.138 178.302 176.300 -0.227 0.000 1.135 94 R CA 1.662 57.660 56.100 -0.171 0.000 0.967 94 R CB -0.921 29.318 30.300 -0.102 0.000 0.861 94 R HN 0.441 nan 8.270 nan 0.000 0.442 95 A N -0.291 122.415 122.820 -0.191 0.000 1.892 95 A HA -0.162 4.158 4.320 0.000 0.000 0.218 95 A C 2.344 179.794 177.584 -0.224 0.000 1.188 95 A CA 2.046 53.937 52.037 -0.243 0.000 0.631 95 A CB -0.905 17.954 19.000 -0.234 0.000 0.822 95 A HN 0.186 nan 8.150 nan 0.000 0.447 96 V N -0.196 119.610 119.914 -0.180 0.000 2.295 96 V HA -0.260 3.860 4.120 0.000 0.000 0.246 96 V C 3.053 179.028 176.094 -0.199 0.000 1.049 96 V CA 2.003 64.214 62.300 -0.149 0.000 1.024 96 V CB -1.412 30.353 31.823 -0.097 0.000 0.648 96 V HN 0.657 nan 8.190 nan 0.000 0.447 97 A N 0.037 122.668 122.820 -0.315 0.000 1.851 97 A HA -0.218 4.102 4.320 0.000 0.000 0.216 97 A C 2.227 179.539 177.584 -0.454 0.000 1.195 97 A CA 2.155 53.856 52.037 -0.560 0.000 0.622 97 A CB -0.752 17.553 19.000 -1.158 0.000 0.831 97 A HN 0.485 nan 8.150 nan 0.000 0.444 98 L N -0.658 120.339 121.223 -0.376 0.000 2.089 98 L HA -0.229 4.111 4.340 0.000 0.000 0.213 98 L C 2.768 179.609 176.870 -0.049 0.000 1.079 98 L CA 1.302 56.044 54.840 -0.162 0.000 0.758 98 L CB -0.764 41.273 42.059 -0.037 0.000 0.891 98 L HN 0.542 nan 8.230 nan 0.000 0.433 99 G N -0.957 107.793 108.800 -0.083 0.000 2.403 99 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 99 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 99 G C 1.595 176.482 174.900 -0.021 0.000 1.154 99 G CA 0.537 45.618 45.100 -0.031 0.000 0.784 99 G HN 0.194 nan 8.290 nan 0.000 0.538 100 M N 0.515 120.081 119.600 -0.056 0.000 2.117 100 M HA -0.092 4.388 4.480 0.000 0.000 0.262 100 M C 2.450 178.751 176.300 0.001 0.000 1.065 100 M CA 1.623 56.907 55.300 -0.027 0.000 1.114 100 M CB -0.642 31.934 32.600 -0.040 0.000 1.361 100 M HN 0.310 nan 8.290 nan 0.000 0.408 101 Q N -0.181 119.613 119.800 -0.009 0.000 2.170 101 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 101 Q C 2.048 178.072 176.000 0.040 0.000 0.976 101 Q CA 1.462 57.285 55.803 0.033 0.000 0.858 101 Q CB -0.133 28.627 28.738 0.036 0.000 0.907 101 Q HN 0.551 nan 8.270 nan 0.000 0.433 102 Q N 0.410 120.237 119.800 0.044 0.000 2.030 102 Q HA -0.161 4.180 4.340 0.000 0.000 0.204 102 Q C 2.086 178.109 176.000 0.038 0.000 0.986 102 Q CA 1.457 57.292 55.803 0.054 0.000 0.843 102 Q CB -0.329 28.459 28.738 0.083 0.000 0.904 102 Q HN 0.443 nan 8.270 nan 0.000 0.420 103 I N 0.531 121.120 120.570 0.032 0.000 2.353 103 I HA -0.183 3.987 4.170 0.000 0.000 0.248 103 I C 2.269 178.402 176.117 0.027 0.000 1.119 103 I CA 0.989 62.304 61.300 0.027 0.000 1.417 103 I CB -0.416 37.597 38.000 0.022 0.000 1.078 103 I HN 0.060 nan 8.210 nan 0.000 0.421 104 A N 0.425 123.264 122.820 0.032 0.000 1.972 104 A HA -0.213 4.108 4.320 0.000 0.000 0.219 104 A C 2.311 179.916 177.584 0.034 0.000 1.169 104 A CA 2.282 54.341 52.037 0.037 0.000 0.635 104 A CB -1.189 17.841 19.000 0.050 0.000 0.810 104 A HN 0.510 nan 8.150 nan 0.000 0.446 105 T N -4.303 110.271 114.554 0.033 0.000 3.107 105 T HA 0.404 4.754 4.350 0.000 0.000 0.249 105 T C 1.291 176.003 174.700 0.020 0.000 1.096 105 T CA 0.982 63.098 62.100 0.027 0.000 1.012 105 T CB -0.077 68.806 68.868 0.026 0.000 0.977 105 T HN 1.687 nan 8.240 nan 0.000 0.527 106 G N 1.723 110.536 108.800 0.021 0.000 2.153 106 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 106 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 106 G C 0.451 175.360 174.900 0.015 0.000 0.994 106 G CA 0.320 45.431 45.100 0.017 0.000 0.698 106 G HN 0.570 nan 8.290 nan 0.000 0.521 107 D N 0.070 120.480 120.400 0.017 0.000 2.348 107 D HA 0.402 5.043 4.640 0.000 0.000 0.211 107 D C 1.291 177.604 176.300 0.021 0.000 0.998 107 D CA 1.336 55.345 54.000 0.015 0.000 0.873 107 D CB 0.496 41.303 40.800 0.011 0.000 0.925 107 D HN 0.920 nan 8.370 nan 0.000 0.524 108 A N -0.622 122.213 122.820 0.026 0.000 2.606 108 A HA 0.514 4.835 4.320 0.000 0.000 0.293 108 A C 0.306 177.905 177.584 0.025 0.000 1.082 108 A CA -0.439 51.615 52.037 0.029 0.000 0.685 108 A CB 1.808 20.834 19.000 0.043 0.000 1.284 108 A HN -0.129 nan 8.150 nan 0.000 0.408 109 S N -0.385 115.329 115.700 0.022 0.000 2.566 109 S HA 0.413 4.884 4.470 0.000 0.000 0.234 109 S C 0.216 174.827 174.600 0.017 0.000 1.075 109 S CA 0.633 58.845 58.200 0.019 0.000 0.926 109 S CB -0.046 63.163 63.200 0.016 0.000 0.811 109 S HN 0.533 nan 8.310 nan 0.000 0.518 110 I N 2.042 122.623 120.570 0.018 0.000 2.534 110 I HA 0.418 4.588 4.170 0.000 0.000 0.288 110 I C -1.403 174.724 176.117 0.017 0.000 1.077 110 I CA -0.365 60.944 61.300 0.015 0.000 1.051 110 I CB 2.018 40.026 38.000 0.014 0.000 1.234 110 I HN 0.064 nan 8.210 nan 0.000 0.425 111 I N 6.389 126.964 120.570 0.010 0.000 2.689 111 I HA 0.504 4.675 4.170 0.000 0.000 0.299 111 I C -0.517 175.592 176.117 -0.013 0.000 1.059 111 I CA -0.906 60.397 61.300 0.004 0.000 1.055 111 I CB 2.357 40.360 38.000 0.005 0.000 1.243 111 I HN 0.088 nan 8.210 nan 0.000 0.425 112 V N 3.569 123.467 119.914 -0.027 0.000 2.448 112 V HA 0.863 4.984 4.120 0.000 0.000 0.295 112 V C 0.069 176.114 176.094 -0.083 0.000 1.025 112 V CA -0.497 61.779 62.300 -0.039 0.000 0.859 112 V CB 1.411 33.216 31.823 -0.029 0.000 0.988 112 V HN 0.912 nan 8.190 nan 0.000 0.431 113 A N 3.102 125.868 122.820 -0.089 0.000 2.539 113 A HA 1.073 5.394 4.320 0.000 0.000 0.296 113 A C 0.062 177.581 177.584 -0.108 0.000 1.073 113 A CA 0.049 52.003 52.037 -0.138 0.000 0.700 113 A CB 2.173 21.087 19.000 -0.144 0.000 1.296 113 A HN 1.648 nan 8.150 nan 0.000 0.405 114 G N -0.856 107.867 108.800 -0.130 0.000 2.512 114 G HA2 0.636 4.596 3.960 0.000 0.000 0.181 114 G HA3 0.636 4.596 3.960 0.000 0.000 0.181 114 G C -0.183 174.653 174.900 -0.107 0.000 1.173 114 G CA 0.478 45.523 45.100 -0.092 0.000 0.988 114 G HN 1.977 nan 8.290 nan 0.000 0.485 115 G N -0.852 107.900 108.800 -0.079 0.000 2.766 115 G HA2 0.847 4.808 3.960 0.000 0.000 0.288 115 G HA3 0.847 4.808 3.960 0.000 0.000 0.288 115 G C -0.684 174.172 174.900 -0.075 0.000 1.408 115 G CA 0.014 45.065 45.100 -0.082 0.000 0.852 115 G HN 1.668 nan 8.290 nan 0.000 0.487 116 M N -0.819 118.737 119.600 -0.074 0.000 2.426 116 M HA 0.851 5.331 4.480 0.000 0.000 0.289 116 M C -1.954 174.300 176.300 -0.075 0.000 1.168 116 M CA -0.838 54.412 55.300 -0.083 0.000 0.933 116 M CB 2.623 35.170 32.600 -0.089 0.000 1.750 116 M HN 0.501 nan 8.290 nan 0.000 0.494 117 E N 0.979 121.128 120.200 -0.085 0.000 2.354 117 E HA 0.519 4.869 4.350 0.000 0.000 0.283 117 E C -1.954 174.606 176.600 -0.067 0.000 0.938 117 E CA -0.216 56.142 56.400 -0.070 0.000 0.777 117 E CB 2.512 32.173 29.700 -0.064 0.000 1.222 117 E HN 0.724 nan 8.360 nan 0.000 0.423 118 S N 5.033 120.702 115.700 -0.050 0.000 2.622 118 S HA 0.311 4.782 4.470 0.000 0.000 0.283 118 S C 0.550 175.163 174.600 0.020 0.000 1.197 118 S CA -0.391 57.796 58.200 -0.022 0.000 1.146 118 S CB 0.221 63.393 63.200 -0.046 0.000 1.007 118 S HN 0.711 nan 8.310 nan 0.000 0.478 119 M N 2.304 121.938 119.600 0.056 0.000 2.288 119 M HA -0.008 4.473 4.480 0.000 0.000 0.266 119 M C 2.296 178.757 176.300 0.270 0.000 1.072 119 M CA 0.814 56.171 55.300 0.095 0.000 1.132 119 M CB -0.381 32.224 32.600 0.007 0.000 1.386 119 M HN 0.569 nan 8.290 nan 0.000 0.432 120 S N 0.489 116.346 115.700 0.262 0.000 2.359 120 S HA -0.070 4.400 4.470 0.000 0.000 0.224 120 S C 1.681 176.310 174.600 0.047 0.000 1.035 120 S CA 1.196 59.463 58.200 0.112 0.000 1.018 120 S CB -0.108 63.102 63.200 0.017 0.000 0.876 120 S HN 0.401 nan 8.310 nan 0.000 0.448 121 M N 1.034 120.659 119.600 0.040 0.000 2.628 121 M HA 0.240 4.721 4.480 0.000 0.000 0.232 121 M C 0.535 176.854 176.300 0.032 0.000 1.128 121 M CA -0.078 55.235 55.300 0.022 0.000 1.040 121 M CB -1.473 31.128 32.600 0.003 0.000 1.608 121 M HN 0.140 nan 8.290 nan 0.000 0.507 122 A N 3.040 125.888 122.820 0.047 0.000 2.409 122 A HA 0.470 4.790 4.320 0.000 0.000 0.267 122 A C -1.922 175.669 177.584 0.012 0.000 1.127 122 A CA -1.039 51.011 52.037 0.021 0.000 0.795 122 A CB -0.395 18.608 19.000 0.005 0.000 1.061 122 A HN 0.156 nan 8.150 nan 0.000 0.502 123 P HA 0.235 nan 4.420 nan 0.000 0.275 123 P C -0.686 176.621 177.300 0.012 0.000 1.266 123 P CA -0.035 63.096 63.100 0.052 0.000 0.793 123 P CB 0.497 32.235 31.700 0.062 0.000 1.074 124 H N -1.488 117.612 119.070 0.050 0.000 2.502 124 H HA 0.523 5.079 4.556 0.001 0.000 0.338 124 H C 0.098 175.464 175.328 0.064 0.000 1.155 124 H CA -0.013 56.070 56.048 0.057 0.000 1.237 124 H CB 0.775 30.570 29.762 0.054 0.000 1.534 124 H HN 0.648 nan 8.280 nan 0.000 0.523 125 C N 0.682 120.094 119.300 0.188 0.000 3.288 125 C HA 0.977 5.437 4.460 0.000 0.000 0.318 125 C C -1.015 174.076 174.990 0.168 0.000 1.356 125 C CA -0.743 58.363 59.018 0.147 0.000 1.359 125 C CB 0.729 28.525 27.740 0.092 0.000 1.688 125 C HN 1.013 nan 8.230 nan 0.000 0.467 126 A N 0.371 123.286 122.820 0.157 0.000 2.517 126 A HA 0.684 5.004 4.320 0.000 0.000 0.297 126 A C -1.137 176.507 177.584 0.100 0.000 1.050 126 A CA -0.236 51.896 52.037 0.159 0.000 0.694 126 A CB 0.760 19.919 19.000 0.265 0.000 1.277 126 A HN 1.310 nan 8.150 nan 0.000 0.400 127 H N 3.015 122.069 119.070 -0.026 0.000 2.864 127 H HA 0.469 5.026 4.556 0.001 0.000 0.281 127 H C -0.697 174.549 175.328 -0.136 0.000 1.093 127 H CA -0.015 55.998 56.048 -0.058 0.000 1.453 127 H CB 0.482 30.219 29.762 -0.043 0.000 1.462 127 H HN 0.530 nan 8.280 nan 0.000 0.480 128 L N 5.128 126.139 121.223 -0.353 0.000 3.229 128 L HA 0.216 4.557 4.340 0.000 0.000 0.286 128 L C 2.158 178.813 176.870 -0.359 0.000 1.239 128 L CA -0.138 54.448 54.840 -0.423 0.000 1.035 128 L CB 0.230 42.104 42.059 -0.308 0.000 1.408 128 L HN 0.567 nan 8.230 nan 0.000 0.593 129 R N 0.567 120.817 120.500 -0.416 0.000 2.081 129 R HA -0.087 4.253 4.340 0.000 0.000 0.235 129 R C 2.256 178.434 176.300 -0.204 0.000 1.131 129 R CA 1.667 57.642 56.100 -0.209 0.000 0.960 129 R CB -0.310 29.968 30.300 -0.037 0.000 0.856 129 R HN 0.436 nan 8.270 nan 0.000 0.436 130 G N -0.304 108.327 108.800 -0.283 0.000 2.422 130 G HA2 0.138 4.098 3.960 0.000 0.000 0.218 130 G HA3 0.138 4.098 3.960 0.000 0.000 0.218 130 G C 0.445 175.254 174.900 -0.151 0.000 1.140 130 G CA 0.632 45.632 45.100 -0.167 0.000 0.775 130 G HN 0.642 nan 8.290 nan 0.000 0.545 131 G N -2.126 106.551 108.800 -0.205 0.000 2.629 131 G HA2 0.131 4.091 3.960 0.000 0.000 0.686 131 G HA3 0.131 4.091 3.960 0.000 0.000 0.686 131 G C -0.941 173.858 174.900 -0.168 0.000 1.232 131 G CA -0.460 44.539 45.100 -0.167 0.000 0.803 131 G HN 0.809 nan 8.290 nan 0.000 0.638 132 V N 3.577 123.403 119.914 -0.147 0.000 2.313 132 V HA 0.310 4.430 4.120 0.000 0.000 0.278 132 V C 1.395 177.477 176.094 -0.020 0.000 1.017 132 V CA -0.515 61.729 62.300 -0.092 0.000 0.823 132 V CB 1.311 33.070 31.823 -0.108 0.000 1.010 132 V HN 0.816 nan 8.190 nan 0.000 0.443 133 K N 3.681 124.071 120.400 -0.016 0.000 2.057 133 K HA 0.007 4.327 4.320 0.000 0.000 0.207 133 K C 0.511 177.123 176.600 0.019 0.000 1.049 133 K CA 1.425 57.712 56.287 -0.000 0.000 0.931 133 K CB 0.226 32.724 32.500 -0.003 0.000 0.714 133 K HN 0.650 nan 8.250 nan 0.000 0.440 134 M N -1.627 117.991 119.600 0.030 0.000 2.414 134 M HA 0.393 4.873 4.480 0.000 0.000 0.287 134 M C -1.571 174.762 176.300 0.056 0.000 1.181 134 M CA 0.164 55.489 55.300 0.040 0.000 0.933 134 M CB 2.564 35.180 32.600 0.026 0.000 1.732 134 M HN 0.328 nan 8.290 nan 0.000 0.486 135 G N 2.497 111.334 108.800 0.061 0.000 2.650 135 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 135 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 135 G C -1.594 173.367 174.900 0.101 0.000 1.205 135 G CA -0.649 44.490 45.100 0.065 0.000 0.781 135 G HN 0.841 nan 8.290 nan 0.000 0.648 136 D N -0.212 120.223 120.400 0.057 0.000 2.361 136 D HA 0.610 5.251 4.640 0.000 0.000 0.239 136 D C 0.703 177.076 176.300 0.122 0.000 1.200 136 D CA 1.064 55.074 54.000 0.016 0.000 0.915 136 D CB 0.468 41.249 40.800 -0.032 0.000 1.170 136 D HN 0.689 nan 8.370 nan 0.000 0.444 137 F N -2.372 117.582 119.950 0.008 0.000 2.643 137 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 137 F C -0.345 175.467 175.800 0.020 0.000 1.096 137 F CA -1.355 56.653 58.000 0.013 0.000 0.953 137 F CB 1.193 40.198 39.000 0.008 0.000 1.345 137 F HN -0.128 nan 8.300 nan 0.000 0.468 138 K N 1.721 122.260 120.400 0.232 0.000 2.143 138 K HA 0.504 4.824 4.320 0.000 0.000 0.272 138 K C -0.830 175.897 176.600 0.211 0.000 1.001 138 K CA -0.828 55.533 56.287 0.124 0.000 0.915 138 K CB 1.123 33.697 32.500 0.122 0.000 1.047 138 K HN 0.529 nan 8.250 nan 0.000 0.458 139 M N 4.127 123.795 119.600 0.113 0.000 2.101 139 M HA 0.316 4.796 4.480 0.000 0.000 0.340 139 M C -0.695 175.746 176.300 0.234 0.000 1.057 139 M CA -0.765 54.640 55.300 0.174 0.000 0.984 139 M CB 0.885 33.532 32.600 0.079 0.000 1.560 139 M HN 0.397 nan 8.290 nan 0.000 0.435 140 I N 2.660 123.364 120.570 0.223 0.000 2.365 140 I HA 0.124 4.294 4.170 0.000 0.000 0.291 140 I C 0.483 176.658 176.117 0.096 0.000 1.004 140 I CA -0.390 61.011 61.300 0.169 0.000 1.311 140 I CB 0.895 38.959 38.000 0.106 0.000 1.401 140 I HN 0.496 nan 8.210 nan 0.000 0.491 141 D N 4.990 125.382 120.400 -0.014 0.000 2.374 141 D HA 0.007 4.647 4.640 0.000 0.000 0.240 141 D C 1.499 177.692 176.300 -0.178 0.000 1.229 141 D CA -0.039 53.724 54.000 -0.394 0.000 0.895 141 D CB 0.892 41.531 40.800 -0.268 0.000 1.046 141 D HN 0.699 nan 8.370 nan 0.000 0.498 142 T N 1.314 115.779 114.554 -0.148 0.000 2.869 142 T HA -0.278 4.073 4.350 0.000 0.000 0.270 142 T C 1.910 176.565 174.700 -0.075 0.000 1.082 142 T CA 1.082 63.135 62.100 -0.077 0.000 1.123 142 T CB -0.227 68.611 68.868 -0.050 0.000 0.856 142 T HN 0.496 nan 8.240 nan 0.000 0.499 143 M N 0.255 119.802 119.600 -0.087 0.000 2.099 143 M HA 0.016 4.497 4.480 0.000 0.000 0.262 143 M C 1.950 178.207 176.300 -0.072 0.000 1.067 143 M CA 1.690 56.948 55.300 -0.070 0.000 1.124 143 M CB -0.151 32.421 32.600 -0.046 0.000 1.353 143 M HN 0.180 nan 8.290 nan 0.000 0.410 144 I N 0.357 120.899 120.570 -0.048 0.000 2.233 144 I HA -0.215 3.956 4.170 0.000 0.000 0.243 144 I C 2.379 178.477 176.117 -0.031 0.000 1.093 144 I CA 1.350 62.642 61.300 -0.013 0.000 1.380 144 I CB -1.301 36.727 38.000 0.048 0.000 1.067 144 I HN 0.333 nan 8.210 nan 0.000 0.413 145 K N 1.439 121.822 120.400 -0.029 0.000 2.062 145 K HA -0.135 4.185 4.320 0.000 0.000 0.205 145 K C 1.414 177.980 176.600 -0.057 0.000 1.051 145 K CA 1.617 57.884 56.287 -0.032 0.000 0.941 145 K CB -0.115 32.375 32.500 -0.017 0.000 0.719 145 K HN 0.137 nan 8.250 nan 0.000 0.440 146 D N -1.484 118.881 120.400 -0.059 0.000 2.354 146 D HA 0.124 4.764 4.640 0.000 0.000 0.209 146 D C 1.267 177.523 176.300 -0.073 0.000 1.015 146 D CA 0.971 54.932 54.000 -0.064 0.000 0.867 146 D CB 0.816 41.586 40.800 -0.050 0.000 0.933 146 D HN 0.434 nan 8.370 nan 0.000 0.520 147 G N -0.508 108.240 108.800 -0.087 0.000 2.692 147 G HA2 0.129 4.090 3.960 0.000 0.000 0.201 147 G HA3 0.129 4.090 3.960 0.000 0.000 0.201 147 G C 1.086 175.906 174.900 -0.134 0.000 1.063 147 G CA -0.118 44.920 45.100 -0.103 0.000 0.790 147 G HN 0.179 nan 8.290 nan 0.000 0.599 148 L N 1.393 122.516 121.223 -0.166 0.000 2.906 148 L HA 0.321 4.661 4.340 0.000 0.000 0.255 148 L C -0.024 176.650 176.870 -0.326 0.000 1.166 148 L CA 0.126 54.791 54.840 -0.292 0.000 0.977 148 L CB 1.136 42.953 42.059 -0.404 0.000 1.313 148 L HN -0.073 nan 8.230 nan 0.000 0.549 149 T N -0.377 114.083 114.554 -0.157 0.000 2.779 149 T HA 0.162 4.512 4.350 0.000 0.000 0.280 149 T C -0.551 174.112 174.700 -0.063 0.000 0.987 149 T CA -0.394 61.660 62.100 -0.077 0.000 0.966 149 T CB 2.042 70.891 68.868 -0.032 0.000 0.933 149 T HN 0.005 nan 8.240 nan 0.000 0.442 150 D N 2.154 122.553 120.400 -0.002 0.000 2.401 150 D HA 0.329 4.969 4.640 0.000 0.000 0.254 150 D C 1.087 177.300 176.300 -0.145 0.000 1.192 150 D CA -0.286 53.703 54.000 -0.018 0.000 0.885 150 D CB 0.650 41.504 40.800 0.090 0.000 1.147 150 D HN 0.559 nan 8.370 nan 0.000 0.478 151 A N 3.386 126.008 122.820 -0.330 0.000 2.209 151 A HA -0.005 4.316 4.320 0.000 0.000 0.212 151 A C 1.052 178.264 177.584 -0.620 0.000 1.158 151 A CA 0.609 52.342 52.037 -0.506 0.000 0.742 151 A CB -0.432 18.176 19.000 -0.654 0.000 0.790 151 A HN 0.642 nan 8.150 nan 0.000 0.472 152 F N -3.350 116.532 119.950 -0.115 0.000 2.500 152 F HA 0.205 4.733 4.527 0.001 0.000 0.285 152 F C 1.516 177.008 175.800 -0.514 0.000 1.088 152 F CA 0.395 58.231 58.000 -0.273 0.000 1.432 152 F CB -0.197 38.651 39.000 -0.253 0.000 1.131 152 F HN 0.203 nan 8.300 nan 0.000 0.582 153 Y N -0.157 120.047 120.300 -0.160 0.000 2.449 153 Y HA 0.388 4.938 4.550 0.000 0.000 0.254 153 Y C 2.002 177.631 175.900 -0.452 0.000 1.140 153 Y CA 0.101 57.940 58.100 -0.434 0.000 1.272 153 Y CB 0.082 37.950 38.460 -0.987 0.000 1.114 153 Y HN 0.158 nan 8.280 nan 0.000 0.525 154 G N 0.174 108.859 108.800 -0.192 0.000 2.196 154 G HA2 -0.370 3.591 3.960 0.000 0.000 0.268 154 G HA3 -0.370 3.591 3.960 0.000 0.000 0.268 154 G C -0.034 174.883 174.900 0.028 0.000 0.975 154 G CA 0.830 45.881 45.100 -0.081 0.000 0.648 154 G HN 0.446 nan 8.290 nan 0.000 0.538 155 Y N -0.650 119.727 120.300 0.128 0.000 2.488 155 Y HA 0.812 5.363 4.550 0.000 0.000 0.325 155 Y C 0.528 176.496 175.900 0.112 0.000 1.204 155 Y CA -3.000 55.174 58.100 0.123 0.000 1.229 155 Y CB 0.327 38.854 38.460 0.112 0.000 1.274 155 Y HN 0.270 nan 8.280 nan 0.000 0.493 156 H N 2.423 121.666 119.070 0.287 0.000 2.679 156 H HA 0.119 4.675 4.556 0.000 0.000 0.369 156 H C 1.091 176.408 175.328 -0.019 0.000 1.178 156 H CA -0.034 56.090 56.048 0.127 0.000 1.419 156 H CB 1.133 30.989 29.762 0.158 0.000 1.458 156 H HN 0.821 nan 8.280 nan 0.000 0.605 157 M N 2.993 122.575 119.600 -0.031 0.000 2.106 157 M HA -0.145 4.335 4.480 0.000 0.000 0.259 157 M C 2.393 178.485 176.300 -0.346 0.000 1.068 157 M CA 1.670 56.967 55.300 -0.005 0.000 1.100 157 M CB -1.752 30.920 32.600 0.119 0.000 1.351 157 M HN 0.824 nan 8.290 nan 0.000 0.404 158 G N -0.207 108.215 108.800 -0.629 0.000 2.505 158 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 158 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 158 G C 1.525 175.785 174.900 -1.067 0.000 1.145 158 G CA 1.831 45.801 45.100 -1.883 0.000 0.761 158 G HN 0.449 nan 8.290 nan 0.000 0.571 159 T N 0.974 115.131 114.554 -0.663 0.000 2.652 159 T HA -0.213 4.138 4.350 0.000 0.000 0.267 159 T C 2.779 177.149 174.700 -0.550 0.000 1.039 159 T CA 2.611 64.376 62.100 -0.560 0.000 1.153 159 T CB -0.891 67.524 68.868 -0.755 0.000 0.863 159 T HN 0.630 nan 8.240 nan 0.000 0.428 160 T N 1.469 115.780 114.554 -0.405 0.000 2.685 160 T HA -0.173 4.178 4.350 0.000 0.000 0.268 160 T C 2.170 176.700 174.700 -0.283 0.000 1.034 160 T CA 1.658 63.621 62.100 -0.228 0.000 1.149 160 T CB -0.668 68.167 68.868 -0.054 0.000 0.860 160 T HN 0.363 nan 8.240 nan 0.000 0.449 161 A N 1.481 124.008 122.820 -0.488 0.000 1.930 161 A HA -0.049 4.271 4.320 0.000 0.000 0.217 161 A C 2.464 179.862 177.584 -0.311 0.000 1.175 161 A CA 1.509 53.256 52.037 -0.483 0.000 0.627 161 A CB -0.551 17.816 19.000 -1.054 0.000 0.815 161 A HN 0.556 nan 8.150 nan 0.000 0.443 162 E N 0.461 120.462 120.200 -0.332 0.000 2.106 162 E HA -0.153 4.198 4.350 0.000 0.000 0.192 162 E C 1.653 178.163 176.600 -0.149 0.000 0.984 162 E CA 0.984 57.262 56.400 -0.203 0.000 0.806 162 E CB -0.372 29.209 29.700 -0.199 0.000 0.750 162 E HN 0.569 nan 8.360 nan 0.000 0.458 163 N N 0.529 119.120 118.700 -0.181 0.000 2.120 163 N HA -0.127 4.613 4.740 0.000 0.000 0.188 163 N C 2.043 177.531 175.510 -0.036 0.000 1.024 163 N CA 1.001 53.981 53.050 -0.116 0.000 0.852 163 N CB -0.442 37.969 38.487 -0.127 0.000 1.003 163 N HN 0.024 nan 8.380 nan 0.000 0.424 164 V N 1.387 121.286 119.914 -0.024 0.000 2.427 164 V HA -0.125 3.995 4.120 0.000 0.000 0.248 164 V C 2.417 178.587 176.094 0.126 0.000 1.051 164 V CA 1.555 63.909 62.300 0.090 0.000 1.048 164 V CB -1.033 30.808 31.823 0.030 0.000 0.666 164 V HN 0.269 nan 8.190 nan 0.000 0.456 165 A N 0.395 123.230 122.820 0.025 0.000 1.841 165 A HA -0.275 4.046 4.320 0.000 0.000 0.216 165 A C 2.276 179.902 177.584 0.071 0.000 1.199 165 A CA 2.299 54.361 52.037 0.042 0.000 0.621 165 A CB -0.578 18.418 19.000 -0.008 0.000 0.835 165 A HN 0.520 nan 8.150 nan 0.000 0.445 166 K N -0.903 119.512 120.400 0.024 0.000 2.000 166 K HA -0.297 4.023 4.320 0.000 0.000 0.218 166 K C 2.456 179.067 176.600 0.019 0.000 1.053 166 K CA 2.091 58.385 56.287 0.011 0.000 0.946 166 K CB -0.331 32.158 32.500 -0.018 0.000 0.723 166 K HN 0.637 nan 8.250 nan 0.000 0.446 167 Q N -0.466 119.347 119.800 0.021 0.000 2.096 167 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 167 Q C 1.432 177.372 176.000 -0.099 0.000 0.993 167 Q CA 1.958 57.740 55.803 -0.035 0.000 0.862 167 Q CB -0.102 28.637 28.738 0.002 0.000 0.915 167 Q HN 0.432 nan 8.270 nan 0.000 0.416 168 W N 0.496 121.771 121.300 -0.042 0.000 3.256 168 W HA 0.135 4.796 4.660 0.000 0.000 0.269 168 W C 0.046 176.547 176.519 -0.030 0.000 1.310 168 W CA 0.125 57.447 57.345 -0.037 0.000 1.673 168 W CB 0.483 29.917 29.460 -0.042 0.000 1.115 168 W HN 0.209 nan 8.180 nan 0.000 0.686 169 Q N 0.115 119.991 119.800 0.125 0.000 2.457 169 Q HA -0.224 4.116 4.340 0.000 0.000 0.283 169 Q C -0.431 175.624 176.000 0.092 0.000 1.234 169 Q CA 0.603 56.451 55.803 0.076 0.000 0.877 169 Q CB -2.447 26.314 28.738 0.038 0.000 1.250 169 Q HN 0.360 nan 8.270 nan 0.000 0.481 170 L N 1.451 122.737 121.223 0.105 0.000 2.283 170 L HA 0.231 4.571 4.340 0.000 0.000 0.287 170 L C 1.209 178.107 176.870 0.046 0.000 1.073 170 L CA -0.294 54.589 54.840 0.072 0.000 0.822 170 L CB 0.729 42.818 42.059 0.049 0.000 1.186 170 L HN 0.181 nan 8.230 nan 0.000 0.436 171 S N 2.256 117.983 115.700 0.044 0.000 2.589 171 S HA 0.111 4.581 4.470 0.000 0.000 0.265 171 S C 1.093 175.716 174.600 0.039 0.000 1.342 171 S CA -0.552 57.670 58.200 0.037 0.000 1.005 171 S CB 1.391 64.614 63.200 0.037 0.000 0.909 171 S HN 0.706 nan 8.310 nan 0.000 0.555 172 R N 1.026 121.548 120.500 0.037 0.000 2.081 172 R HA -0.115 4.225 4.340 0.000 0.000 0.235 172 R C 1.419 177.749 176.300 0.049 0.000 1.131 172 R CA 2.364 58.489 56.100 0.042 0.000 0.960 172 R CB -1.250 29.070 30.300 0.035 0.000 0.856 172 R HN 0.829 nan 8.270 nan 0.000 0.436 173 D N 0.134 120.561 120.400 0.045 0.000 2.117 173 D HA -0.195 4.445 4.640 0.000 0.000 0.197 173 D C 1.569 177.906 176.300 0.063 0.000 0.987 173 D CA 1.520 55.549 54.000 0.048 0.000 0.829 173 D CB -0.201 40.623 40.800 0.040 0.000 0.961 173 D HN 0.577 nan 8.370 nan 0.000 0.460 174 E N 0.748 120.986 120.200 0.063 0.000 2.204 174 E HA -0.173 4.177 4.350 0.000 0.000 0.194 174 E C 1.798 178.457 176.600 0.097 0.000 0.989 174 E CA 0.724 57.170 56.400 0.077 0.000 0.824 174 E CB 0.166 29.903 29.700 0.062 0.000 0.756 174 E HN 0.304 nan 8.360 nan 0.000 0.477 175 Q N -0.134 119.715 119.800 0.081 0.000 2.250 175 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 175 Q C 1.488 177.577 176.000 0.148 0.000 0.941 175 Q CA 0.928 56.788 55.803 0.094 0.000 0.872 175 Q CB 0.279 29.055 28.738 0.063 0.000 0.965 175 Q HN 0.207 nan 8.270 nan 0.000 0.480 176 D N 0.800 121.267 120.400 0.113 0.000 2.149 176 D HA -0.061 4.579 4.640 0.000 0.000 0.201 176 D C 1.771 178.134 176.300 0.104 0.000 0.972 176 D CA 1.125 55.185 54.000 0.101 0.000 0.835 176 D CB -0.023 40.818 40.800 0.069 0.000 0.966 176 D HN 0.232 nan 8.370 nan 0.000 0.476 177 A N 0.305 123.189 122.820 0.108 0.000 1.877 177 A HA -0.172 4.149 4.320 0.000 0.000 0.216 177 A C 2.123 179.776 177.584 0.114 0.000 1.186 177 A CA 1.006 53.099 52.037 0.092 0.000 0.620 177 A CB -1.005 18.050 19.000 0.091 0.000 0.822 177 A HN 0.271 nan 8.150 nan 0.000 0.443 178 F N 0.963 120.927 119.950 0.023 0.000 2.102 178 F HA -0.052 4.475 4.527 0.000 0.000 0.298 178 F C 2.534 178.346 175.800 0.020 0.000 1.105 178 F CA 1.283 59.296 58.000 0.023 0.000 1.239 178 F CB -0.469 38.547 39.000 0.027 0.000 0.991 178 F HN 0.250 nan 8.300 nan 0.000 0.474 179 A N 0.015 122.988 122.820 0.255 0.000 1.883 179 A HA -0.157 4.163 4.320 0.000 0.000 0.217 179 A C 2.300 179.879 177.584 -0.009 0.000 1.186 179 A CA 2.170 54.285 52.037 0.129 0.000 0.624 179 A CB -1.452 17.640 19.000 0.154 0.000 0.822 179 A HN 0.287 nan 8.150 nan 0.000 0.444 180 V N -0.031 119.883 119.914 -0.000 0.000 2.287 180 V HA -0.298 3.822 4.120 0.000 0.000 0.248 180 V C 3.068 179.116 176.094 -0.078 0.000 1.053 180 V CA 2.110 64.392 62.300 -0.030 0.000 1.027 180 V CB -1.423 30.394 31.823 -0.011 0.000 0.646 180 V HN 0.636 nan 8.190 nan 0.000 0.447 181 A N -0.611 122.140 122.820 -0.114 0.000 1.908 181 A HA -0.276 4.044 4.320 0.000 0.000 0.218 181 A C 2.565 180.024 177.584 -0.208 0.000 1.181 181 A CA 2.384 54.324 52.037 -0.162 0.000 0.627 181 A CB -0.896 17.988 19.000 -0.194 0.000 0.818 181 A HN 0.495 nan 8.150 nan 0.000 0.445 182 S N -1.077 114.451 115.700 -0.287 0.000 2.359 182 S HA -0.224 4.246 4.470 0.000 0.000 0.224 182 S C 2.218 176.748 174.600 -0.117 0.000 1.035 182 S CA 1.714 59.773 58.200 -0.236 0.000 1.018 182 S CB -0.382 62.691 63.200 -0.213 0.000 0.876 182 S HN 0.608 nan 8.310 nan 0.000 0.448 183 Q N 1.047 120.790 119.800 -0.095 0.000 2.050 183 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 183 Q C 2.003 177.952 176.000 -0.084 0.000 0.980 183 Q CA 1.603 57.358 55.803 -0.079 0.000 0.840 183 Q CB -0.903 27.790 28.738 -0.075 0.000 0.898 183 Q HN 0.720 nan 8.270 nan 0.000 0.424 184 N N 0.624 119.272 118.700 -0.086 0.000 2.084 184 N HA -0.144 4.597 4.740 0.000 0.000 0.190 184 N C 1.779 177.241 175.510 -0.080 0.000 1.030 184 N CA 0.948 53.948 53.050 -0.084 0.000 0.849 184 N CB -0.033 38.410 38.487 -0.073 0.000 1.012 184 N HN 0.173 nan 8.380 nan 0.000 0.423 185 K N 0.695 121.046 120.400 -0.081 0.000 2.097 185 K HA -0.055 4.265 4.320 0.000 0.000 0.206 185 K C 2.170 178.757 176.600 -0.021 0.000 1.049 185 K CA 1.114 57.362 56.287 -0.065 0.000 0.933 185 K CB -0.087 32.366 32.500 -0.078 0.000 0.717 185 K HN 0.170 nan 8.250 nan 0.000 0.442 186 A N 1.447 124.277 122.820 0.018 0.000 1.898 186 A HA -0.204 4.116 4.320 0.000 0.000 0.216 186 A C 2.087 179.740 177.584 0.115 0.000 1.181 186 A CA 1.399 53.526 52.037 0.149 0.000 0.620 186 A CB -0.387 18.668 19.000 0.092 0.000 0.819 186 A HN 0.330 nan 8.150 nan 0.000 0.442 187 E N 0.048 120.220 120.200 -0.046 0.000 2.051 187 E HA -0.170 4.180 4.350 0.000 0.000 0.192 187 E C 2.226 178.759 176.600 -0.111 0.000 0.991 187 E CA 1.095 57.391 56.400 -0.173 0.000 0.799 187 E CB -0.251 29.266 29.700 -0.305 0.000 0.748 187 E HN 0.506 nan 8.360 nan 0.000 0.449 188 A N 1.567 124.332 122.820 -0.091 0.000 1.873 188 A HA -0.211 4.109 4.320 0.000 0.000 0.218 188 A C 2.478 179.995 177.584 -0.111 0.000 1.193 188 A CA 2.453 54.436 52.037 -0.090 0.000 0.629 188 A CB -1.070 17.880 19.000 -0.084 0.000 0.826 188 A HN 0.428 nan 8.150 nan 0.000 0.447 189 A N -1.035 121.697 122.820 -0.147 0.000 1.892 189 A HA -0.304 4.016 4.320 0.000 0.000 0.218 189 A C 2.241 179.609 177.584 -0.361 0.000 1.188 189 A CA 2.175 53.998 52.037 -0.356 0.000 0.631 189 A CB -0.700 17.977 19.000 -0.538 0.000 0.822 189 A HN 0.712 nan 8.150 nan 0.000 0.447 190 Q N -0.519 119.256 119.800 -0.042 0.000 2.020 190 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 190 Q C 2.099 178.123 176.000 0.041 0.000 0.982 190 Q CA 1.719 57.614 55.803 0.153 0.000 0.838 190 Q CB -0.144 28.754 28.738 0.266 0.000 0.899 190 Q HN 0.651 nan 8.270 nan 0.000 0.423 191 K N 0.366 120.767 120.400 0.001 0.000 2.044 191 K HA -0.165 4.156 4.320 0.000 0.000 0.210 191 K C 1.377 177.963 176.600 -0.024 0.000 1.049 191 K CA 1.519 57.806 56.287 0.000 0.000 0.927 191 K CB -0.139 32.349 32.500 -0.019 0.000 0.713 191 K HN 0.297 nan 8.250 nan 0.000 0.443 192 D N -0.525 119.838 120.400 -0.063 0.000 2.390 192 D HA -0.004 4.637 4.640 0.000 0.000 0.235 192 D C 1.045 177.296 176.300 -0.080 0.000 1.040 192 D CA 0.889 54.845 54.000 -0.074 0.000 0.923 192 D CB 0.027 40.768 40.800 -0.099 0.000 0.886 192 D HN 0.484 nan 8.370 nan 0.000 0.532 193 G N 0.995 109.754 108.800 -0.068 0.000 2.184 193 G HA2 -0.418 3.543 3.960 0.000 0.000 0.264 193 G HA3 -0.418 3.543 3.960 0.000 0.000 0.264 193 G C 1.279 176.115 174.900 -0.107 0.000 0.975 193 G CA 0.231 45.298 45.100 -0.055 0.000 0.642 193 G HN 0.362 nan 8.290 nan 0.000 0.536 194 R N -1.000 119.365 120.500 -0.225 0.000 2.241 194 R HA 0.031 4.372 4.340 0.000 0.000 0.224 194 R C 1.639 177.699 176.300 -0.400 0.000 1.101 194 R CA 1.424 57.315 56.100 -0.348 0.000 0.995 194 R CB -0.269 29.731 30.300 -0.500 0.000 0.870 194 R HN 0.498 nan 8.270 nan 0.000 0.463 195 F N 0.122 120.055 119.950 -0.029 0.000 2.746 195 F HA 0.147 4.675 4.527 0.001 0.000 0.297 195 F C 2.123 177.873 175.800 -0.083 0.000 1.113 195 F CA -0.058 57.914 58.000 -0.046 0.000 1.367 195 F CB -0.123 38.863 39.000 -0.023 0.000 1.111 195 F HN -0.173 nan 8.300 nan 0.000 0.590 196 K N 0.823 121.254 120.400 0.052 0.000 2.044 196 K HA -0.206 4.114 4.320 0.000 0.000 0.210 196 K C 1.469 178.014 176.600 -0.092 0.000 1.049 196 K CA 2.126 58.410 56.287 -0.004 0.000 0.927 196 K CB -0.152 32.346 32.500 -0.005 0.000 0.713 196 K HN 0.082 nan 8.250 nan 0.000 0.443 197 D N 0.585 120.894 120.400 -0.152 0.000 2.092 197 D HA -0.220 4.420 4.640 0.000 0.000 0.193 197 D C 1.841 177.739 176.300 -0.670 0.000 0.994 197 D CA 1.816 55.634 54.000 -0.303 0.000 0.828 197 D CB -0.344 40.321 40.800 -0.226 0.000 0.963 197 D HN 0.592 nan 8.370 nan 0.000 0.450 198 E N 0.570 120.258 120.200 -0.853 0.000 2.204 198 E HA -0.103 4.247 4.350 0.000 0.000 0.194 198 E C 0.773 177.180 176.600 -0.322 0.000 0.989 198 E CA 0.371 56.237 56.400 -0.889 0.000 0.824 198 E CB -0.070 29.361 29.700 -0.447 0.000 0.756 198 E HN 0.259 nan 8.360 nan 0.000 0.477 199 I N 2.348 122.815 120.570 -0.171 0.000 2.395 199 I HA 0.085 4.255 4.170 0.000 0.000 0.289 199 I C -0.363 175.729 176.117 -0.041 0.000 1.023 199 I CA -0.667 60.600 61.300 -0.055 0.000 1.350 199 I CB 1.777 39.784 38.000 0.012 0.000 1.409 199 I HN -0.034 nan 8.210 nan 0.000 0.507 200 V N 9.486 129.399 119.914 -0.001 0.000 2.347 200 V HA 0.400 4.520 4.120 0.000 0.000 0.280 200 V C -2.167 173.968 176.094 0.069 0.000 1.021 200 V CA -2.095 60.218 62.300 0.022 0.000 0.847 200 V CB 1.512 33.352 31.823 0.028 0.000 0.990 200 V HN 0.529 nan 8.190 nan 0.000 0.444 201 P HA 0.092 nan 4.420 nan 0.000 0.265 201 P C -1.181 176.201 177.300 0.136 0.000 1.187 201 P CA 0.358 63.518 63.100 0.101 0.000 0.766 201 P CB 0.146 31.877 31.700 0.053 0.000 0.820 202 F N 3.924 123.905 119.950 0.051 0.000 2.469 202 F HA 0.452 4.979 4.527 0.000 0.000 0.332 202 F C -0.561 175.266 175.800 0.045 0.000 1.103 202 F CA -1.080 56.928 58.000 0.014 0.000 0.979 202 F CB 0.869 39.839 39.000 -0.051 0.000 1.137 202 F HN 0.078 nan 8.300 nan 0.000 0.463 203 I N 7.197 127.231 120.570 -0.893 0.000 2.297 203 I HA 0.160 4.330 4.170 0.000 0.000 0.291 203 I C -0.312 175.528 176.117 -0.461 0.000 1.033 203 I CA -0.672 60.339 61.300 -0.482 0.000 1.253 203 I CB 0.762 38.542 38.000 -0.368 0.000 1.396 203 I HN 0.253 nan 8.210 nan 0.000 0.476 204 V N 7.753 127.672 119.914 0.008 0.000 2.364 204 V HA 0.049 4.170 4.120 0.000 0.000 0.252 204 V C 0.982 177.106 176.094 0.050 0.000 1.075 204 V CA -0.650 61.765 62.300 0.191 0.000 1.033 204 V CB -0.390 31.614 31.823 0.301 0.000 1.116 204 V HN 0.507 nan 8.190 nan 0.000 0.488 205 K N 4.569 124.972 120.400 0.004 0.000 2.402 205 K HA 0.135 4.456 4.320 0.000 0.000 0.279 205 K C 0.649 177.262 176.600 0.021 0.000 1.082 205 K CA 0.303 56.583 56.287 -0.011 0.000 1.080 205 K CB 0.736 33.227 32.500 -0.015 0.000 0.899 205 K HN 0.801 nan 8.250 nan 0.000 0.469 206 G N 2.227 111.035 108.800 0.012 0.000 2.671 206 G HA2 0.335 4.295 3.960 0.000 0.000 0.275 206 G HA3 0.335 4.295 3.960 0.000 0.000 0.275 206 G C 0.732 175.637 174.900 0.009 0.000 1.368 206 G CA -0.390 44.721 45.100 0.017 0.000 1.044 206 G HN 0.524 nan 8.290 nan 0.000 0.543 207 R N -1.025 119.480 120.500 0.009 0.000 2.306 207 R HA 0.189 4.530 4.340 0.000 0.000 0.183 207 R C 1.001 177.303 176.300 0.003 0.000 0.937 207 R CA 0.190 56.293 56.100 0.005 0.000 1.118 207 R CB -0.053 30.251 30.300 0.007 0.000 1.224 207 R HN 0.406 nan 8.270 nan 0.000 0.597 208 K N 1.723 122.125 120.400 0.004 0.000 2.596 208 K HA 0.307 4.627 4.320 0.000 0.000 0.211 208 K C -0.140 176.461 176.600 0.002 0.000 1.046 208 K CA 0.471 56.759 56.287 0.002 0.000 1.202 208 K CB 0.726 33.227 32.500 0.002 0.000 0.925 208 K HN 0.495 nan 8.250 nan 0.000 0.486 209 G N 1.353 110.154 108.800 0.002 0.000 2.453 209 G HA2 -0.096 3.864 3.960 0.000 0.000 0.665 209 G HA3 -0.096 3.864 3.960 0.000 0.000 0.665 209 G C -1.803 173.099 174.900 0.003 0.000 1.411 209 G CA -1.089 44.012 45.100 0.001 0.000 0.889 209 G HN 0.042 nan 8.290 nan 0.000 0.651 210 D N -0.064 120.334 120.400 -0.002 0.000 2.253 210 D HA 0.708 5.348 4.640 0.000 0.000 0.249 210 D C 0.421 176.723 176.300 0.004 0.000 1.049 210 D CA 0.126 54.123 54.000 -0.005 0.000 0.929 210 D CB 1.728 42.514 40.800 -0.024 0.000 1.176 210 D HN 0.460 nan 8.370 nan 0.000 0.437 211 I N 0.943 121.524 120.570 0.018 0.000 2.512 211 I HA 0.113 4.284 4.170 0.000 0.000 0.287 211 I C -0.372 175.776 176.117 0.052 0.000 1.069 211 I CA -0.502 60.819 61.300 0.034 0.000 1.056 211 I CB 2.102 40.130 38.000 0.047 0.000 1.229 211 I HN 0.022 nan 8.210 nan 0.000 0.429 212 T N 5.681 120.259 114.554 0.039 0.000 2.771 212 T HA 0.417 4.768 4.350 0.000 0.000 0.291 212 T C -0.114 174.645 174.700 0.097 0.000 0.954 212 T CA -0.347 61.784 62.100 0.051 0.000 1.045 212 T CB 1.312 70.192 68.868 0.021 0.000 0.917 212 T HN 0.165 nan 8.240 nan 0.000 0.484 213 V N 4.334 124.359 119.914 0.185 0.000 2.417 213 V HA 0.416 4.537 4.120 0.000 0.000 0.291 213 V C 0.235 176.438 176.094 0.182 0.000 1.024 213 V CA -0.715 61.693 62.300 0.179 0.000 0.861 213 V CB 1.632 33.581 31.823 0.210 0.000 0.985 213 V HN 1.030 nan 8.190 nan 0.000 0.436 214 D N 2.346 122.812 120.400 0.109 0.000 2.562 214 D HA 0.380 5.020 4.640 0.000 0.000 0.246 214 D C -0.076 176.269 176.300 0.075 0.000 1.347 214 D CA 0.192 54.249 54.000 0.095 0.000 0.800 214 D CB 0.911 41.752 40.800 0.069 0.000 1.111 214 D HN 0.588 nan 8.370 nan 0.000 0.508 215 A N 0.138 122.993 122.820 0.059 0.000 2.414 215 A HA 0.492 4.812 4.320 0.000 0.000 0.306 215 A C -0.957 176.634 177.584 0.012 0.000 1.054 215 A CA -0.774 51.292 52.037 0.050 0.000 0.724 215 A CB 1.234 20.268 19.000 0.056 0.000 1.267 215 A HN -0.006 nan 8.150 nan 0.000 0.418 216 D N 2.479 122.871 120.400 -0.015 0.000 2.346 216 D HA 0.059 4.699 4.640 0.000 0.000 0.267 216 D C 1.076 177.378 176.300 0.004 0.000 1.320 216 D CA 0.450 54.421 54.000 -0.049 0.000 0.951 216 D CB 0.749 41.449 40.800 -0.168 0.000 1.079 216 D HN 0.762 nan 8.370 nan 0.000 0.509 217 E N 1.303 121.494 120.200 -0.015 0.000 2.511 217 E HA -0.201 4.149 4.350 0.000 0.000 0.196 217 E C 1.096 177.752 176.600 0.092 0.000 1.066 217 E CA 0.382 56.787 56.400 0.009 0.000 0.871 217 E CB -0.065 29.601 29.700 -0.057 0.000 0.863 217 E HN 0.462 nan 8.360 nan 0.000 0.520 218 Y N 1.566 121.845 120.300 -0.035 0.000 2.510 218 Y HA 0.249 4.799 4.550 0.000 0.000 0.273 218 Y C 0.590 176.502 175.900 0.020 0.000 1.119 218 Y CA -0.794 57.300 58.100 -0.009 0.000 1.286 218 Y CB 0.355 38.806 38.460 -0.014 0.000 1.061 218 Y HN -0.104 nan 8.280 nan 0.000 0.542 219 I N 4.359 124.953 120.570 0.039 0.000 2.752 219 I HA -0.076 4.094 4.170 0.000 0.000 0.289 219 I C 0.188 176.322 176.117 0.030 0.000 1.197 219 I CA 0.521 61.813 61.300 -0.013 0.000 1.432 219 I CB 0.288 38.314 38.000 0.044 0.000 1.359 219 I HN 0.147 nan 8.210 nan 0.000 0.571 220 R N 4.877 125.347 120.500 -0.049 0.000 2.346 220 R HA 0.472 4.812 4.340 0.000 0.000 0.311 220 R C -0.991 175.371 176.300 0.104 0.000 0.983 220 R CA -0.956 55.170 56.100 0.043 0.000 0.880 220 R CB 0.778 31.038 30.300 -0.068 0.000 1.100 220 R HN 0.449 nan 8.270 nan 0.000 0.453 221 H N 1.166 120.207 119.070 -0.048 0.000 2.722 221 H HA 0.223 4.779 4.556 0.000 0.000 0.328 221 H C 1.275 176.585 175.328 -0.030 0.000 1.067 221 H CA 0.913 56.943 56.048 -0.030 0.000 1.447 221 H CB 1.210 30.960 29.762 -0.020 0.000 1.469 221 H HN 1.011 nan 8.280 nan 0.000 0.544 222 G N 1.899 110.716 108.800 0.029 0.000 2.225 222 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 222 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 222 G C 0.521 175.421 174.900 -0.000 0.000 1.024 222 G CA 0.100 45.207 45.100 0.012 0.000 0.784 222 G HN 0.972 nan 8.290 nan 0.000 0.507 223 A N 0.190 123.002 122.820 -0.013 0.000 2.584 223 A HA 0.506 4.826 4.320 0.000 0.000 0.239 223 A C 1.137 178.713 177.584 -0.014 0.000 1.043 223 A CA 1.648 53.673 52.037 -0.019 0.000 0.756 223 A CB 0.072 19.051 19.000 -0.035 0.000 0.963 223 A HN 2.055 nan 8.150 nan 0.000 0.511 224 T N 0.584 115.134 114.554 -0.007 0.000 2.944 224 T HA 0.465 4.815 4.350 0.000 0.000 0.284 224 T C 0.768 175.469 174.700 0.001 0.000 1.010 224 T CA -0.423 61.675 62.100 -0.003 0.000 1.025 224 T CB 0.971 69.839 68.868 -0.000 0.000 1.079 224 T HN 0.688 nan 8.240 nan 0.000 0.516 225 L N 0.619 121.844 121.223 0.004 0.000 2.270 225 L HA 0.221 4.561 4.340 0.000 0.000 0.210 225 L C 1.886 178.764 176.870 0.013 0.000 1.104 225 L CA 1.565 56.411 54.840 0.011 0.000 0.804 225 L CB -0.851 41.215 42.059 0.012 0.000 0.937 225 L HN 0.741 nan 8.230 nan 0.000 0.450 226 D N -0.630 119.775 120.400 0.009 0.000 2.097 226 D HA -0.150 4.490 4.640 0.000 0.000 0.197 226 D C 2.287 178.592 176.300 0.009 0.000 0.984 226 D CA 1.717 55.722 54.000 0.009 0.000 0.826 226 D CB -0.038 40.766 40.800 0.006 0.000 0.973 226 D HN 0.495 nan 8.370 nan 0.000 0.460 227 S N 0.601 116.305 115.700 0.007 0.000 2.368 227 S HA -0.210 4.260 4.470 0.000 0.000 0.225 227 S C 2.022 176.628 174.600 0.010 0.000 1.030 227 S CA 1.030 59.234 58.200 0.006 0.000 0.999 227 S CB -0.367 62.834 63.200 0.002 0.000 0.844 227 S HN 0.061 nan 8.310 nan 0.000 0.459 228 M N 2.969 122.577 119.600 0.013 0.000 2.082 228 M HA 0.058 4.538 4.480 0.000 0.000 0.258 228 M C 2.185 178.500 176.300 0.026 0.000 1.069 228 M CA 1.625 56.938 55.300 0.022 0.000 1.102 228 M CB -1.156 31.460 32.600 0.026 0.000 1.336 228 M HN 0.431 nan 8.290 nan 0.000 0.404 229 A N -1.121 121.713 122.820 0.022 0.000 2.119 229 A HA -0.105 4.215 4.320 0.000 0.000 0.217 229 A C 2.024 179.618 177.584 0.017 0.000 1.153 229 A CA 1.335 53.385 52.037 0.022 0.000 0.692 229 A CB -0.600 18.412 19.000 0.020 0.000 0.799 229 A HN 0.612 nan 8.150 nan 0.000 0.458 230 K N -0.545 119.863 120.400 0.013 0.000 2.361 230 K HA 0.227 4.548 4.320 0.000 0.000 0.196 230 K C -0.065 176.539 176.600 0.008 0.000 1.039 230 K CA -0.120 56.173 56.287 0.009 0.000 1.001 230 K CB -0.101 32.403 32.500 0.007 0.000 0.795 230 K HN 0.413 nan 8.250 nan 0.000 0.495 231 L N 1.666 122.895 121.223 0.011 0.000 2.467 231 L HA 0.070 4.410 4.340 0.000 0.000 0.270 231 L C 0.455 177.327 176.870 0.003 0.000 1.205 231 L CA -0.177 54.668 54.840 0.008 0.000 0.828 231 L CB 0.243 42.312 42.059 0.015 0.000 1.101 231 L HN -0.008 nan 8.230 nan 0.000 0.479 232 R N 1.915 122.410 120.500 -0.009 0.000 2.500 232 R HA 0.359 4.699 4.340 0.000 0.000 0.277 232 R C -2.301 173.982 176.300 -0.027 0.000 1.026 232 R CA -1.507 54.583 56.100 -0.017 0.000 1.058 232 R CB 0.572 30.857 30.300 -0.025 0.000 1.078 232 R HN 0.350 nan 8.270 nan 0.000 0.509 233 P HA 0.016 nan 4.420 nan 0.000 0.268 233 P C -0.629 176.607 177.300 -0.107 0.000 1.204 233 P CA 0.197 63.282 63.100 -0.026 0.000 0.768 233 P CB 1.164 32.862 31.700 -0.003 0.000 0.842 234 A N 2.081 124.774 122.820 -0.211 0.000 2.030 234 A HA 0.062 4.383 4.320 0.000 0.000 0.215 234 A C 1.156 178.235 177.584 -0.841 0.000 1.164 234 A CA 0.980 52.674 52.037 -0.571 0.000 0.697 234 A CB -0.772 17.712 19.000 -0.859 0.000 0.827 234 A HN 0.491 nan 8.150 nan 0.000 0.457 235 F N -0.921 118.971 119.950 -0.097 0.000 2.537 235 F HA 0.250 4.778 4.527 0.000 0.000 0.275 235 F C 0.476 176.224 175.800 -0.086 0.000 0.947 235 F CA -0.369 57.560 58.000 -0.118 0.000 1.238 235 F CB 0.086 38.980 39.000 -0.176 0.000 1.071 235 F HN -0.006 nan 8.300 nan 0.000 0.749 236 D N 1.062 121.525 120.400 0.103 0.000 2.347 236 D HA 0.151 4.792 4.640 0.000 0.000 0.235 236 D C 0.923 177.227 176.300 0.007 0.000 1.149 236 D CA 0.020 54.038 54.000 0.030 0.000 0.850 236 D CB 1.428 42.230 40.800 0.004 0.000 1.061 236 D HN -0.205 nan 8.370 nan 0.000 0.487 237 K N 2.208 122.607 120.400 -0.001 0.000 2.127 237 K HA -0.204 4.116 4.320 0.000 0.000 0.208 237 K C 0.818 177.414 176.600 -0.006 0.000 1.047 237 K CA 1.402 57.684 56.287 -0.009 0.000 0.927 237 K CB -0.040 32.458 32.500 -0.004 0.000 0.716 237 K HN 0.684 nan 8.250 nan 0.000 0.450 238 E N -1.158 119.041 120.200 -0.002 0.000 2.939 238 E HA 0.315 4.666 4.350 0.000 0.000 0.215 238 E C 0.481 177.081 176.600 0.001 0.000 1.025 238 E CA -0.438 55.962 56.400 -0.000 0.000 1.259 238 E CB 0.433 30.133 29.700 0.000 0.000 1.228 238 E HN 0.107 nan 8.360 nan 0.000 0.443 239 G N -0.116 108.686 108.800 0.004 0.000 2.531 239 G HA2 0.203 4.163 3.960 0.000 0.000 0.281 239 G HA3 0.203 4.163 3.960 0.000 0.000 0.281 239 G C 0.251 175.161 174.900 0.015 0.000 1.382 239 G CA 0.028 45.132 45.100 0.007 0.000 1.045 239 G HN 0.128 nan 8.290 nan 0.000 0.533 240 T N -1.661 112.906 114.554 0.022 0.000 2.969 240 T HA 0.226 4.576 4.350 0.000 0.000 0.258 240 T C 0.395 175.129 174.700 0.057 0.000 0.962 240 T CA -0.074 62.045 62.100 0.032 0.000 0.903 240 T CB 0.103 68.984 68.868 0.021 0.000 1.177 240 T HN 0.169 nan 8.240 nan 0.000 0.511 241 V N 3.735 123.697 119.914 0.080 0.000 2.498 241 V HA 0.543 4.663 4.120 0.000 0.000 0.279 241 V C 0.737 176.936 176.094 0.175 0.000 1.048 241 V CA -0.254 62.136 62.300 0.150 0.000 0.967 241 V CB 1.090 33.002 31.823 0.148 0.000 0.988 241 V HN 0.622 nan 8.190 nan 0.000 0.473 242 T N 1.461 116.119 114.554 0.174 0.000 2.858 242 T HA 0.682 5.033 4.350 0.000 0.000 0.285 242 T C 1.013 175.801 174.700 0.146 0.000 1.052 242 T CA -0.056 62.108 62.100 0.107 0.000 1.009 242 T CB 1.901 70.810 68.868 0.069 0.000 1.241 242 T HN 0.613 nan 8.240 nan 0.000 0.542 243 A N 0.075 122.938 122.820 0.072 0.000 1.969 243 A HA 0.248 4.568 4.320 0.000 0.000 0.218 243 A C 2.269 179.925 177.584 0.121 0.000 1.169 243 A CA 1.771 53.864 52.037 0.093 0.000 0.635 243 A CB -1.560 17.467 19.000 0.045 0.000 0.810 243 A HN 1.106 nan 8.150 nan 0.000 0.445 244 G N 0.741 109.597 108.800 0.092 0.000 2.403 244 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 244 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 244 G C 0.975 175.941 174.900 0.111 0.000 1.154 244 G CA 1.000 46.147 45.100 0.078 0.000 0.784 244 G HN 0.752 nan 8.290 nan 0.000 0.538 245 N N 0.207 118.996 118.700 0.149 0.000 2.273 245 N HA 0.503 5.243 4.740 0.000 0.000 0.231 245 N C -0.022 175.632 175.510 0.241 0.000 1.134 245 N CA 0.076 53.236 53.050 0.183 0.000 0.856 245 N CB 0.538 39.124 38.487 0.166 0.000 1.068 245 N HN 0.287 nan 8.380 nan 0.000 0.510 246 A N -0.167 122.800 122.820 0.246 0.000 2.413 246 A HA 0.734 5.054 4.320 0.000 0.000 0.307 246 A C 0.134 177.771 177.584 0.088 0.000 1.087 246 A CA -0.638 51.539 52.037 0.234 0.000 0.750 246 A CB 0.936 20.219 19.000 0.473 0.000 1.296 246 A HN 0.336 nan 8.150 nan 0.000 0.423 247 S N 0.562 116.203 115.700 -0.100 0.000 2.606 247 S HA 0.603 5.073 4.470 0.000 0.000 0.257 247 S C 0.679 175.325 174.600 0.077 0.000 1.327 247 S CA 0.060 58.271 58.200 0.018 0.000 0.984 247 S CB 0.660 63.833 63.200 -0.045 0.000 0.941 247 S HN 1.541 nan 8.310 nan 0.000 0.576 248 G N -0.845 107.988 108.800 0.056 0.000 2.753 248 G HA2 0.602 4.563 3.960 0.000 0.000 0.285 248 G HA3 0.602 4.563 3.960 0.000 0.000 0.285 248 G C -0.985 173.767 174.900 -0.247 0.000 1.344 248 G CA -1.290 43.739 45.100 -0.120 0.000 1.050 248 G HN 0.696 nan 8.290 nan 0.000 0.532 249 L N 0.715 121.720 121.223 -0.363 0.000 2.275 249 L HA 0.485 4.825 4.340 0.000 0.000 0.288 249 L C -0.508 176.151 176.870 -0.351 0.000 1.046 249 L CA -0.550 54.015 54.840 -0.459 0.000 0.805 249 L CB 1.354 42.858 42.059 -0.926 0.000 1.193 249 L HN 0.522 nan 8.230 nan 0.000 0.426 250 N N 0.916 119.486 118.700 -0.217 0.000 3.020 250 N HA 0.470 5.211 4.740 0.000 0.000 0.248 250 N C -1.947 173.554 175.510 -0.016 0.000 1.480 250 N CA -0.898 52.085 53.050 -0.111 0.000 0.874 250 N CB 1.599 39.978 38.487 -0.180 0.000 1.433 250 N HN 0.381 nan 8.380 nan 0.000 0.530 251 D N -0.630 119.802 120.400 0.053 0.000 2.433 251 D HA 0.790 5.430 4.640 0.000 0.000 0.236 251 D C -0.013 176.363 176.300 0.127 0.000 1.026 251 D CA -0.389 53.665 54.000 0.090 0.000 0.884 251 D CB 1.980 42.892 40.800 0.187 0.000 1.384 251 D HN 0.674 nan 8.370 nan 0.000 0.477 252 G N -0.946 107.852 108.800 -0.004 0.000 2.324 252 G HA2 0.623 4.583 3.960 0.000 0.000 0.293 252 G HA3 0.623 4.583 3.960 0.000 0.000 0.293 252 G C -2.017 172.805 174.900 -0.130 0.000 1.297 252 G CA -0.134 44.928 45.100 -0.063 0.000 0.853 252 G HN 0.694 nan 8.290 nan 0.000 0.535 253 A N -1.417 121.328 122.820 -0.126 0.000 2.606 253 A HA 1.159 5.479 4.320 0.000 0.000 0.293 253 A C -0.392 177.157 177.584 -0.058 0.000 1.082 253 A CA 0.340 52.314 52.037 -0.105 0.000 0.685 253 A CB 1.385 20.301 19.000 -0.139 0.000 1.284 253 A HN 2.663 nan 8.150 nan 0.000 0.408 254 A N -0.474 122.321 122.820 -0.041 0.000 2.604 254 A HA 1.054 5.374 4.320 0.000 0.000 0.295 254 A C -0.512 177.064 177.584 -0.014 0.000 1.067 254 A CA 0.194 52.224 52.037 -0.011 0.000 0.683 254 A CB 0.923 19.927 19.000 0.006 0.000 1.281 254 A HN 2.771 nan 8.150 nan 0.000 0.407 255 A N -0.325 122.500 122.820 0.008 0.000 2.536 255 A HA 1.064 5.384 4.320 0.000 0.000 0.293 255 A C -0.673 176.926 177.584 0.025 0.000 1.119 255 A CA -0.003 52.032 52.037 -0.003 0.000 0.654 255 A CB 0.547 19.536 19.000 -0.019 0.000 1.291 255 A HN 2.705 nan 8.150 nan 0.000 0.439 256 A N -0.360 122.462 122.820 0.004 0.000 2.515 256 A HA 0.737 5.057 4.320 0.000 0.000 0.298 256 A C -1.458 176.125 177.584 -0.002 0.000 1.059 256 A CA -0.348 51.696 52.037 0.011 0.000 0.698 256 A CB 1.266 20.266 19.000 -0.001 0.000 1.289 256 A HN 1.565 nan 8.150 nan 0.000 0.404 257 L N 2.951 124.179 121.223 0.008 0.000 2.265 257 L HA 0.505 4.846 4.340 0.000 0.000 0.289 257 L C -1.343 175.526 176.870 -0.002 0.000 1.033 257 L CA -0.785 54.057 54.840 0.004 0.000 0.814 257 L CB 0.641 42.708 42.059 0.013 0.000 1.203 257 L HN 0.550 nan 8.230 nan 0.000 0.423 258 L N 6.353 127.573 121.223 -0.006 0.000 2.331 258 L HA 0.680 5.020 4.340 0.000 0.000 0.275 258 L C -0.042 176.829 176.870 0.002 0.000 1.022 258 L CA -0.431 54.406 54.840 -0.005 0.000 0.812 258 L CB 1.486 43.538 42.059 -0.012 0.000 1.257 258 L HN 0.787 nan 8.230 nan 0.000 0.435 259 M N -0.076 119.527 119.600 0.005 0.000 2.790 259 M HA 0.445 4.926 4.480 0.000 0.000 0.272 259 M C -0.396 175.910 176.300 0.011 0.000 1.168 259 M CA -0.742 54.564 55.300 0.009 0.000 0.829 259 M CB 1.933 34.539 32.600 0.009 0.000 1.675 259 M HN 0.423 nan 8.290 nan 0.000 0.505 260 S N -0.297 115.411 115.700 0.013 0.000 2.573 260 S HA 0.110 4.580 4.470 0.000 0.000 0.277 260 S C 0.730 175.338 174.600 0.013 0.000 1.346 260 S CA 0.487 58.696 58.200 0.015 0.000 1.034 260 S CB 1.195 64.404 63.200 0.015 0.000 0.879 260 S HN 0.989 nan 8.310 nan 0.000 0.528 261 E N 2.122 122.331 120.200 0.015 0.000 2.097 261 E HA -0.234 4.116 4.350 0.000 0.000 0.196 261 E C 2.131 178.739 176.600 0.013 0.000 1.000 261 E CA 1.428 57.836 56.400 0.014 0.000 0.804 261 E CB -0.647 29.064 29.700 0.018 0.000 0.740 261 E HN 0.862 nan 8.360 nan 0.000 0.454 262 A N 1.149 123.977 122.820 0.013 0.000 1.859 262 A HA -0.308 4.012 4.320 0.000 0.000 0.217 262 A C 2.088 179.678 177.584 0.011 0.000 1.198 262 A CA 2.105 54.149 52.037 0.012 0.000 0.629 262 A CB -0.929 18.078 19.000 0.012 0.000 0.830 262 A HN 0.436 nan 8.150 nan 0.000 0.446 263 E N 0.177 120.383 120.200 0.011 0.000 2.065 263 E HA -0.180 4.171 4.350 0.000 0.000 0.201 263 E C 2.008 178.614 176.600 0.010 0.000 1.016 263 E CA 2.221 58.627 56.400 0.011 0.000 0.818 263 E CB -0.584 29.123 29.700 0.011 0.000 0.749 263 E HN 0.502 nan 8.360 nan 0.000 0.453 264 A N 0.007 122.833 122.820 0.009 0.000 1.892 264 A HA -0.255 4.065 4.320 0.000 0.000 0.218 264 A C 2.514 180.103 177.584 0.008 0.000 1.188 264 A CA 2.277 54.319 52.037 0.008 0.000 0.631 264 A CB -1.261 17.743 19.000 0.007 0.000 0.822 264 A HN 0.363 nan 8.150 nan 0.000 0.447 265 S N -0.882 114.823 115.700 0.009 0.000 2.353 265 S HA -0.204 4.266 4.470 0.000 0.000 0.222 265 S C 2.160 176.765 174.600 0.008 0.000 1.035 265 S CA 1.646 59.851 58.200 0.009 0.000 1.025 265 S CB -0.315 62.890 63.200 0.009 0.000 0.902 265 S HN 0.615 nan 8.310 nan 0.000 0.440 266 R N 0.131 120.636 120.500 0.009 0.000 2.127 266 R HA 0.010 4.350 4.340 0.000 0.000 0.238 266 R C 2.508 178.813 176.300 0.008 0.000 1.134 266 R CA 1.434 57.539 56.100 0.008 0.000 0.975 266 R CB -0.152 30.153 30.300 0.009 0.000 0.865 266 R HN 0.329 nan 8.270 nan 0.000 0.447 267 R N -1.348 119.157 120.500 0.009 0.000 2.200 267 R HA 0.060 4.400 4.340 0.000 0.000 0.208 267 R C 1.109 177.414 176.300 0.009 0.000 1.033 267 R CA 0.733 56.838 56.100 0.009 0.000 1.000 267 R CB 0.522 30.828 30.300 0.010 0.000 0.906 267 R HN 0.424 nan 8.270 nan 0.000 0.462 268 G N 0.657 109.462 108.800 0.009 0.000 2.157 268 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 268 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 268 G C 0.152 175.057 174.900 0.009 0.000 0.982 268 G CA -0.354 44.752 45.100 0.009 0.000 0.650 268 G HN 0.173 nan 8.290 nan 0.000 0.527 269 I N 1.556 122.132 120.570 0.009 0.000 2.496 269 I HA 0.233 4.403 4.170 0.000 0.000 0.285 269 I C 0.248 176.368 176.117 0.005 0.000 1.080 269 I CA -0.248 61.057 61.300 0.009 0.000 1.404 269 I CB 1.047 39.052 38.000 0.009 0.000 1.403 269 I HN 0.009 nan 8.210 nan 0.000 0.539 270 Q N 7.415 127.217 119.800 0.003 0.000 2.430 270 Q HA 0.378 4.719 4.340 0.000 0.000 0.245 270 Q C -2.269 173.723 176.000 -0.014 0.000 1.021 270 Q CA -1.889 53.912 55.803 -0.003 0.000 0.867 270 Q CB 0.666 29.403 28.738 -0.001 0.000 1.210 270 Q HN 0.329 nan 8.270 nan 0.000 0.487 271 P HA 0.036 nan 4.420 nan 0.000 0.270 271 P C 0.530 177.798 177.300 -0.054 0.000 1.223 271 P CA -0.479 62.604 63.100 -0.028 0.000 0.785 271 P CB 0.803 32.493 31.700 -0.015 0.000 0.923 272 L N 0.316 121.486 121.223 -0.089 0.000 2.418 272 L HA 0.323 4.663 4.340 0.000 0.000 0.218 272 L C 1.147 177.959 176.870 -0.098 0.000 1.125 272 L CA 1.186 55.935 54.840 -0.151 0.000 0.835 272 L CB -1.235 40.672 42.059 -0.252 0.000 0.953 272 L HN 0.704 nan 8.230 nan 0.000 0.454 273 G N -1.050 107.720 108.800 -0.049 0.000 2.328 273 G HA2 0.260 4.221 3.960 0.000 0.000 0.299 273 G HA3 0.260 4.221 3.960 0.000 0.000 0.299 273 G C -1.367 173.539 174.900 0.010 0.000 1.435 273 G CA -0.977 44.118 45.100 -0.009 0.000 0.865 273 G HN -0.053 nan 8.290 nan 0.000 0.601 274 R N 0.371 120.895 120.500 0.039 0.000 2.387 274 R HA 0.593 4.933 4.340 0.000 0.000 0.314 274 R C -0.136 176.194 176.300 0.049 0.000 0.958 274 R CA -0.906 55.220 56.100 0.044 0.000 0.846 274 R CB 0.827 31.162 30.300 0.057 0.000 1.147 274 R HN 0.427 nan 8.270 nan 0.000 0.447 275 I N 6.846 127.437 120.570 0.034 0.000 2.460 275 I HA -0.072 4.098 4.170 0.000 0.000 0.297 275 I C 1.713 177.840 176.117 0.015 0.000 1.139 275 I CA -0.063 61.256 61.300 0.032 0.000 1.340 275 I CB 0.995 39.018 38.000 0.038 0.000 1.444 275 I HN 0.629 nan 8.210 nan 0.000 0.557 276 V N 3.514 123.404 119.914 -0.040 0.000 2.488 276 V HA 0.041 4.161 4.120 0.000 0.000 0.246 276 V C 0.854 176.862 176.094 -0.143 0.000 1.046 276 V CA 1.491 63.721 62.300 -0.117 0.000 1.053 276 V CB 0.024 31.730 31.823 -0.194 0.000 0.679 276 V HN 0.776 nan 8.190 nan 0.000 0.458 277 S N -0.893 114.723 115.700 -0.139 0.000 2.611 277 S HA 0.636 5.106 4.470 0.000 0.000 0.268 277 S C -1.328 173.304 174.600 0.054 0.000 1.156 277 S CA -0.300 57.846 58.200 -0.090 0.000 0.817 277 S CB 1.429 64.479 63.200 -0.250 0.000 1.122 277 S HN 1.348 nan 8.310 nan 0.000 0.466 278 W N 0.011 121.263 121.300 -0.081 0.000 3.075 278 W HA 0.855 5.515 4.660 0.000 0.000 0.334 278 W C -1.611 174.890 176.519 -0.030 0.000 1.243 278 W CA -0.924 56.394 57.345 -0.046 0.000 1.170 278 W CB 1.054 30.499 29.460 -0.025 0.000 1.452 278 W HN 1.438 nan 8.180 nan 0.000 0.572 279 A N 1.229 124.002 122.820 -0.079 0.000 2.589 279 A HA 0.670 4.991 4.320 0.000 0.000 0.296 279 A C -1.624 176.000 177.584 0.066 0.000 1.062 279 A CA -0.477 51.348 52.037 -0.353 0.000 0.686 279 A CB 1.834 20.680 19.000 -0.256 0.000 1.282 279 A HN 0.689 nan 8.150 nan 0.000 0.404 280 T N 0.574 115.144 114.554 0.027 0.000 2.886 280 T HA 0.691 5.042 4.350 0.000 0.000 0.292 280 T C -1.449 173.289 174.700 0.063 0.000 1.012 280 T CA -0.258 61.944 62.100 0.169 0.000 0.982 280 T CB 1.063 70.135 68.868 0.340 0.000 1.018 280 T HN 1.223 nan 8.240 nan 0.000 0.451 281 V N 2.639 122.593 119.914 0.066 0.000 3.048 281 V HA 0.781 4.902 4.120 0.000 0.000 0.303 281 V C 0.628 176.753 176.094 0.051 0.000 1.214 281 V CA -0.936 61.387 62.300 0.038 0.000 0.984 281 V CB 2.214 34.047 31.823 0.016 0.000 1.054 281 V HN 1.053 nan 8.190 nan 0.000 0.430 282 G N 0.858 109.683 108.800 0.041 0.000 2.477 282 G HA2 0.804 4.764 3.960 0.000 0.000 0.304 282 G HA3 0.804 4.764 3.960 0.000 0.000 0.304 282 G C -0.574 174.347 174.900 0.035 0.000 1.175 282 G CA -0.036 45.091 45.100 0.044 0.000 0.907 282 G HN 1.438 nan 8.290 nan 0.000 0.509 283 V N -2.321 117.617 119.914 0.040 0.000 3.203 283 V HA 0.617 4.738 4.120 0.000 0.000 0.305 283 V C -1.022 175.092 176.094 0.034 0.000 1.361 283 V CA -1.204 61.117 62.300 0.036 0.000 1.066 283 V CB 1.633 33.483 31.823 0.046 0.000 1.085 283 V HN 0.623 nan 8.190 nan 0.000 0.456 284 D N 1.986 122.404 120.400 0.031 0.000 2.417 284 D HA 0.310 4.950 4.640 0.000 0.000 0.250 284 D C -1.456 174.877 176.300 0.055 0.000 1.166 284 D CA -1.525 52.493 54.000 0.031 0.000 0.881 284 D CB 1.817 42.629 40.800 0.019 0.000 1.164 284 D HN 0.401 nan 8.370 nan 0.000 0.467 285 P HA -0.207 nan 4.420 nan 0.000 0.216 285 P C 0.991 178.351 177.300 0.100 0.000 1.154 285 P CA 1.565 64.765 63.100 0.167 0.000 0.865 285 P CB 0.159 32.061 31.700 0.336 0.000 0.789 286 K N -0.260 120.118 120.400 -0.036 0.000 2.103 286 K HA -0.071 4.249 4.320 0.000 0.000 0.207 286 K C 1.261 177.845 176.600 -0.027 0.000 1.048 286 K CA 1.683 57.895 56.287 -0.125 0.000 0.930 286 K CB -0.533 31.797 32.500 -0.282 0.000 0.716 286 K HN 0.214 nan 8.250 nan 0.000 0.444 287 V N -0.529 119.386 119.914 0.002 0.000 2.843 287 V HA 0.132 4.252 4.120 0.000 0.000 0.366 287 V C 1.137 177.261 176.094 0.049 0.000 1.283 287 V CA -0.502 61.812 62.300 0.024 0.000 1.303 287 V CB -0.026 31.825 31.823 0.046 0.000 1.418 287 V HN 0.154 nan 8.190 nan 0.000 0.598 288 M N 0.816 120.451 119.600 0.059 0.000 2.337 288 M HA 0.081 4.561 4.480 0.000 0.000 0.261 288 M C 1.667 178.012 176.300 0.075 0.000 1.067 288 M CA 2.543 57.891 55.300 0.079 0.000 1.074 288 M CB -1.349 31.313 32.600 0.104 0.000 1.395 288 M HN 0.315 nan 8.290 nan 0.000 0.431 289 G N -0.284 108.553 108.800 0.062 0.000 2.625 289 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 289 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 289 G C 1.451 176.361 174.900 0.017 0.000 1.132 289 G CA 0.957 46.089 45.100 0.053 0.000 0.782 289 G HN 0.717 nan 8.290 nan 0.000 0.538 290 T N -2.606 111.969 114.554 0.035 0.000 3.100 290 T HA 0.227 4.577 4.350 0.000 0.000 0.253 290 T C 2.352 177.075 174.700 0.038 0.000 1.118 290 T CA 0.977 63.099 62.100 0.035 0.000 1.058 290 T CB 0.228 69.160 68.868 0.107 0.000 0.953 290 T HN 0.139 nan 8.240 nan 0.000 0.515 291 G N 3.088 111.918 108.800 0.050 0.000 2.624 291 G HA2 -0.223 3.738 3.960 0.000 0.000 0.221 291 G HA3 -0.223 3.738 3.960 0.000 0.000 0.221 291 G C -0.547 174.385 174.900 0.054 0.000 1.169 291 G CA 1.104 46.239 45.100 0.058 0.000 0.771 291 G HN 0.474 nan 8.290 nan 0.000 0.598 292 P HA -0.016 nan 4.420 nan 0.000 0.221 292 P C 1.792 179.116 177.300 0.039 0.000 1.145 292 P CA 0.578 63.723 63.100 0.075 0.000 0.795 292 P CB -0.036 31.725 31.700 0.103 0.000 0.775 293 I N 0.671 121.238 120.570 -0.005 0.000 2.045 293 I HA -0.179 3.991 4.170 0.000 0.000 0.233 293 I C -0.419 175.686 176.117 -0.022 0.000 1.048 293 I CA 2.095 63.366 61.300 -0.049 0.000 1.313 293 I CB -2.076 35.902 38.000 -0.037 0.000 1.043 293 I HN 0.014 nan 8.210 nan 0.000 0.393 294 P HA -0.211 nan 4.420 nan 0.000 0.215 294 P C 1.390 178.694 177.300 0.006 0.000 1.153 294 P CA 2.262 65.364 63.100 0.003 0.000 0.853 294 P CB -0.149 31.558 31.700 0.012 0.000 0.788 295 A N -0.134 122.702 122.820 0.027 0.000 1.877 295 A HA -0.171 4.149 4.320 0.000 0.000 0.216 295 A C 2.495 180.106 177.584 0.046 0.000 1.186 295 A CA 2.333 54.393 52.037 0.038 0.000 0.620 295 A CB -1.596 17.448 19.000 0.073 0.000 0.822 295 A HN 0.158 nan 8.150 nan 0.000 0.443 296 S N -0.315 115.431 115.700 0.076 0.000 2.353 296 S HA -0.205 4.266 4.470 0.000 0.000 0.222 296 S C 2.083 176.728 174.600 0.075 0.000 1.035 296 S CA 1.636 59.911 58.200 0.125 0.000 1.025 296 S CB -0.374 62.941 63.200 0.192 0.000 0.902 296 S HN 0.618 nan 8.310 nan 0.000 0.440 297 R N 1.161 121.676 120.500 0.024 0.000 2.083 297 R HA -0.074 4.266 4.340 0.000 0.000 0.237 297 R C 2.405 178.701 176.300 -0.006 0.000 1.137 297 R CA 1.237 57.342 56.100 0.008 0.000 0.951 297 R CB -0.298 29.993 30.300 -0.015 0.000 0.851 297 R HN 0.105 nan 8.270 nan 0.000 0.434 298 K N 1.180 121.563 120.400 -0.027 0.000 2.032 298 K HA -0.091 4.229 4.320 0.000 0.000 0.209 298 K C 1.931 178.470 176.600 -0.101 0.000 1.048 298 K CA 1.960 58.206 56.287 -0.069 0.000 0.927 298 K CB -0.504 31.942 32.500 -0.090 0.000 0.712 298 K HN 0.195 nan 8.250 nan 0.000 0.441 299 A N 0.975 123.748 122.820 -0.080 0.000 1.902 299 A HA -0.116 4.204 4.320 0.000 0.000 0.217 299 A C 2.481 179.988 177.584 -0.128 0.000 1.181 299 A CA 1.499 53.468 52.037 -0.113 0.000 0.623 299 A CB -0.605 18.374 19.000 -0.035 0.000 0.818 299 A HN 0.312 nan 8.150 nan 0.000 0.443 300 L N -0.823 120.376 121.223 -0.041 0.000 2.046 300 L HA -0.226 4.114 4.340 0.000 0.000 0.208 300 L C 2.656 179.506 176.870 -0.033 0.000 1.077 300 L CA 1.914 56.758 54.840 0.006 0.000 0.747 300 L CB -0.496 41.640 42.059 0.129 0.000 0.896 300 L HN 0.620 nan 8.230 nan 0.000 0.432 301 E N 0.399 120.578 120.200 -0.036 0.000 2.038 301 E HA -0.283 4.067 4.350 0.000 0.000 0.195 301 E C 2.363 178.913 176.600 -0.083 0.000 1.000 301 E CA 1.444 57.820 56.400 -0.041 0.000 0.803 301 E CB 0.013 29.684 29.700 -0.047 0.000 0.750 301 E HN 0.277 nan 8.360 nan 0.000 0.448 302 R N -0.541 119.878 120.500 -0.136 0.000 2.120 302 R HA -0.066 4.274 4.340 0.000 0.000 0.234 302 R C 2.103 178.284 176.300 -0.200 0.000 1.123 302 R CA 1.128 57.127 56.100 -0.168 0.000 0.975 302 R CB -0.103 30.060 30.300 -0.228 0.000 0.866 302 R HN 0.215 nan 8.270 nan 0.000 0.446 303 A N -0.808 121.837 122.820 -0.293 0.000 2.132 303 A HA 0.202 4.523 4.320 0.000 0.000 0.213 303 A C 1.422 178.831 177.584 -0.293 0.000 1.154 303 A CA 0.811 52.557 52.037 -0.485 0.000 0.753 303 A CB 0.028 18.394 19.000 -1.057 0.000 0.826 303 A HN 0.427 nan 8.150 nan 0.000 0.469 304 G N -2.730 106.016 108.800 -0.091 0.000 2.136 304 G HA2 -0.227 3.734 3.960 0.000 0.000 0.242 304 G HA3 -0.227 3.734 3.960 0.000 0.000 0.242 304 G C -0.207 174.857 174.900 0.273 0.000 0.989 304 G CA 0.256 45.403 45.100 0.078 0.000 0.682 304 G HN 0.351 nan 8.290 nan 0.000 0.522 305 W N 0.568 121.880 121.300 0.019 0.000 2.436 305 W HA 0.726 5.386 4.660 0.000 0.000 0.347 305 W C 0.664 177.202 176.519 0.032 0.000 1.136 305 W CA -1.496 55.866 57.345 0.028 0.000 1.286 305 W CB 0.674 30.156 29.460 0.038 0.000 1.253 305 W HN -0.060 nan 8.180 nan 0.000 0.617 306 K N 1.923 122.481 120.400 0.262 0.000 2.123 306 K HA 0.316 4.636 4.320 0.000 0.000 0.259 306 K C 1.329 178.033 176.600 0.173 0.000 0.960 306 K CA -0.786 55.596 56.287 0.158 0.000 0.872 306 K CB 2.015 34.569 32.500 0.091 0.000 1.079 306 K HN 0.276 nan 8.250 nan 0.000 0.440 307 I N 1.447 122.111 120.570 0.156 0.000 2.145 307 I HA -0.288 3.883 4.170 0.000 0.000 0.244 307 I C 2.138 178.358 176.117 0.171 0.000 1.075 307 I CA 1.979 63.397 61.300 0.197 0.000 1.332 307 I CB -0.681 37.410 38.000 0.153 0.000 1.033 307 I HN 0.955 nan 8.210 nan 0.000 0.410 308 G N 0.495 109.359 108.800 0.107 0.000 2.485 308 G HA2 -0.272 3.688 3.960 0.000 0.000 0.221 308 G HA3 -0.272 3.688 3.960 0.000 0.000 0.221 308 G C 1.163 176.073 174.900 0.016 0.000 1.115 308 G CA 0.941 46.079 45.100 0.064 0.000 0.751 308 G HN 0.348 nan 8.290 nan 0.000 0.567 309 D N 0.198 120.590 120.400 -0.013 0.000 2.264 309 D HA -0.004 4.636 4.640 0.000 0.000 0.208 309 D C 1.332 177.510 176.300 -0.203 0.000 0.966 309 D CA 0.156 54.066 54.000 -0.150 0.000 0.864 309 D CB -0.105 40.530 40.800 -0.275 0.000 0.933 309 D HN 0.265 nan 8.370 nan 0.000 0.499 310 L N 1.440 122.629 121.223 -0.057 0.000 2.455 310 L HA 0.038 4.379 4.340 0.000 0.000 0.272 310 L C 1.252 178.080 176.870 -0.070 0.000 1.174 310 L CA 0.015 54.826 54.840 -0.049 0.000 0.869 310 L CB 0.762 42.866 42.059 0.075 0.000 1.130 310 L HN -0.155 nan 8.230 nan 0.000 0.474 311 D N 2.337 122.678 120.400 -0.097 0.000 2.338 311 D HA 0.178 4.818 4.640 0.000 0.000 0.208 311 D C -0.089 176.166 176.300 -0.075 0.000 0.997 311 D CA 0.678 54.629 54.000 -0.082 0.000 0.880 311 D CB 1.029 41.776 40.800 -0.089 0.000 0.980 311 D HN 0.170 nan 8.370 nan 0.000 0.509 312 L N 0.728 121.903 121.223 -0.080 0.000 2.513 312 L HA 0.330 4.670 4.340 0.000 0.000 0.261 312 L C -1.602 175.182 176.870 -0.144 0.000 0.945 312 L CA -0.649 54.131 54.840 -0.100 0.000 0.848 312 L CB 2.495 44.515 42.059 -0.065 0.000 1.334 312 L HN -0.342 nan 8.230 nan 0.000 0.407 313 V N 2.791 122.562 119.914 -0.239 0.000 2.876 313 V HA 0.678 4.799 4.120 0.000 0.000 0.312 313 V C -0.982 174.956 176.094 -0.260 0.000 1.085 313 V CA -0.697 61.388 62.300 -0.358 0.000 0.945 313 V CB 2.195 33.514 31.823 -0.839 0.000 1.017 313 V HN 0.652 nan 8.190 nan 0.000 0.428 314 E N 2.555 122.640 120.200 -0.192 0.000 2.235 314 E HA 0.625 4.975 4.350 0.000 0.000 0.252 314 E C -0.763 175.791 176.600 -0.076 0.000 0.886 314 E CA -0.286 56.056 56.400 -0.096 0.000 0.767 314 E CB 1.956 31.638 29.700 -0.029 0.000 1.205 314 E HN 0.798 nan 8.360 nan 0.000 0.421 315 A N 3.984 126.775 122.820 -0.049 0.000 2.293 315 A HA 0.346 4.667 4.320 0.000 0.000 0.312 315 A C 0.153 177.767 177.584 0.050 0.000 1.309 315 A CA -0.772 51.297 52.037 0.053 0.000 0.839 315 A CB 0.245 19.346 19.000 0.169 0.000 1.155 315 A HN 0.479 nan 8.150 nan 0.000 0.501 316 N N 1.853 120.561 118.700 0.014 0.000 2.353 316 N HA -0.003 4.737 4.740 0.000 0.000 0.248 316 N C -0.200 175.282 175.510 -0.047 0.000 1.240 316 N CA 0.806 53.823 53.050 -0.055 0.000 0.862 316 N CB 0.411 38.828 38.487 -0.118 0.000 1.086 316 N HN 0.633 nan 8.380 nan 0.000 0.453 317 E N 2.267 122.423 120.200 -0.073 0.000 2.079 317 E HA 0.291 4.642 4.350 0.000 0.000 0.252 317 E C 0.093 176.591 176.600 -0.169 0.000 0.992 317 E CA -0.535 55.855 56.400 -0.016 0.000 0.829 317 E CB 0.698 30.483 29.700 0.142 0.000 1.158 317 E HN 0.645 nan 8.360 nan 0.000 0.435 318 A N 3.264 125.966 122.820 -0.197 0.000 1.897 318 A HA 0.077 4.397 4.320 0.000 0.000 0.215 318 A C 0.237 177.360 177.584 -0.768 0.000 1.181 318 A CA 0.984 52.798 52.037 -0.370 0.000 0.620 318 A CB 0.112 19.048 19.000 -0.107 0.000 0.821 318 A HN 0.452 nan 8.150 nan 0.000 0.443 319 F N -4.052 115.908 119.950 0.015 0.000 2.628 319 F HA 0.557 5.084 4.527 0.000 0.000 0.309 319 F C 0.977 176.732 175.800 -0.075 0.000 1.108 319 F CA -0.551 57.454 58.000 0.008 0.000 0.971 319 F CB 1.349 40.338 39.000 -0.019 0.000 1.279 319 F HN 0.045 nan 8.300 nan 0.000 0.441 320 A N 1.819 124.710 122.820 0.118 0.000 1.917 320 A HA -0.062 4.258 4.320 0.000 0.000 0.219 320 A C 2.231 179.666 177.584 -0.247 0.000 1.182 320 A CA 2.411 54.369 52.037 -0.133 0.000 0.633 320 A CB -1.073 17.962 19.000 0.058 0.000 0.819 320 A HN 0.969 nan 8.150 nan 0.000 0.448 321 A N 0.044 122.824 122.820 -0.068 0.000 1.908 321 A HA -0.213 4.108 4.320 0.000 0.000 0.218 321 A C 2.137 179.615 177.584 -0.177 0.000 1.181 321 A CA 2.193 54.164 52.037 -0.109 0.000 0.627 321 A CB -0.593 18.375 19.000 -0.054 0.000 0.818 321 A HN 0.752 nan 8.150 nan 0.000 0.445 322 Q N -0.248 119.491 119.800 -0.101 0.000 2.123 322 Q HA 0.246 4.586 4.340 0.000 0.000 0.199 322 Q C 1.857 177.719 176.000 -0.230 0.000 0.966 322 Q CA 1.838 57.558 55.803 -0.138 0.000 0.845 322 Q CB -0.958 27.777 28.738 -0.005 0.000 0.907 322 Q HN 0.434 nan 8.270 nan 0.000 0.439 323 A N 0.600 123.257 122.820 -0.272 0.000 1.902 323 A HA -0.163 4.157 4.320 0.000 0.000 0.217 323 A C 2.331 179.654 177.584 -0.435 0.000 1.181 323 A CA 1.425 53.255 52.037 -0.345 0.000 0.623 323 A CB -1.189 17.500 19.000 -0.519 0.000 0.818 323 A HN 0.604 nan 8.150 nan 0.000 0.443 324 C N -1.086 117.866 119.300 -0.580 0.000 2.436 324 C HA 0.048 4.508 4.460 0.000 0.000 0.277 324 C C 3.326 178.065 174.990 -0.418 0.000 1.241 324 C CA 0.751 59.522 59.018 -0.412 0.000 1.721 324 C CB -1.425 26.118 27.740 -0.327 0.000 2.043 324 C HN 0.716 nan 8.230 nan 0.000 0.472 325 A N 0.480 122.937 122.820 -0.605 0.000 1.884 325 A HA -0.189 4.131 4.320 0.000 0.000 0.219 325 A C 2.303 179.290 177.584 -0.994 0.000 1.197 325 A CA 2.601 53.911 52.037 -1.211 0.000 0.637 325 A CB -1.017 17.166 19.000 -1.361 0.000 0.827 325 A HN 0.373 nan 8.150 nan 0.000 0.450 326 V N 0.750 120.337 119.914 -0.545 0.000 2.255 326 V HA -0.306 3.814 4.120 0.000 0.000 0.247 326 V C 2.393 178.299 176.094 -0.313 0.000 1.051 326 V CA 2.367 64.469 62.300 -0.330 0.000 1.018 326 V CB -1.050 30.706 31.823 -0.111 0.000 0.641 326 V HN 0.586 nan 8.190 nan 0.000 0.445 327 N N -0.075 118.538 118.700 -0.145 0.000 2.084 327 N HA -0.166 4.574 4.740 0.000 0.000 0.190 327 N C 1.827 177.243 175.510 -0.157 0.000 1.030 327 N CA 1.435 54.475 53.050 -0.016 0.000 0.849 327 N CB -0.363 38.246 38.487 0.204 0.000 1.012 327 N HN 0.472 nan 8.380 nan 0.000 0.423 328 K N 0.733 121.021 120.400 -0.187 0.000 2.009 328 K HA -0.154 4.167 4.320 0.000 0.000 0.210 328 K C 1.669 178.215 176.600 -0.091 0.000 1.049 328 K CA 1.456 57.675 56.287 -0.113 0.000 0.929 328 K CB -0.158 32.265 32.500 -0.127 0.000 0.714 328 K HN 0.186 nan 8.250 nan 0.000 0.440 329 D N 0.615 120.888 120.400 -0.211 0.000 2.095 329 D HA -0.189 4.451 4.640 0.000 0.000 0.192 329 D C 2.025 178.230 176.300 -0.158 0.000 0.990 329 D CA 1.500 55.489 54.000 -0.018 0.000 0.836 329 D CB -0.107 40.699 40.800 0.010 0.000 0.979 329 D HN 0.170 nan 8.370 nan 0.000 0.447 330 L N 0.164 121.155 121.223 -0.386 0.000 2.189 330 L HA -0.118 4.223 4.340 0.000 0.000 0.214 330 L C 2.013 178.632 176.870 -0.418 0.000 1.097 330 L CA 1.089 55.587 54.840 -0.571 0.000 0.764 330 L CB -0.702 40.586 42.059 -1.284 0.000 0.900 330 L HN 0.407 nan 8.230 nan 0.000 0.436 331 G N -0.842 107.782 108.800 -0.293 0.000 2.166 331 G HA2 -0.279 3.682 3.960 0.000 0.000 0.260 331 G HA3 -0.279 3.682 3.960 0.000 0.000 0.260 331 G C -0.006 174.917 174.900 0.038 0.000 0.986 331 G CA 0.306 45.354 45.100 -0.087 0.000 0.683 331 G HN 0.431 nan 8.290 nan 0.000 0.527 332 W N 0.338 121.655 121.300 0.030 0.000 2.112 332 W HA 0.570 5.230 4.660 0.000 0.000 0.349 332 W C 0.143 176.679 176.519 0.028 0.000 1.289 332 W CA -2.208 55.156 57.345 0.030 0.000 1.256 332 W CB 0.205 29.686 29.460 0.035 0.000 1.148 332 W HN 0.103 nan 8.180 nan 0.000 0.590 333 D N 3.135 123.708 120.400 0.288 0.000 2.363 333 D HA 0.052 4.693 4.640 0.000 0.000 0.263 333 D C -1.212 175.169 176.300 0.135 0.000 1.258 333 D CA -1.881 52.215 54.000 0.160 0.000 0.907 333 D CB 1.010 41.864 40.800 0.089 0.000 1.107 333 D HN 0.003 nan 8.370 nan 0.000 0.495 334 P HA -0.260 nan 4.420 nan 0.000 0.217 334 P C 1.428 178.752 177.300 0.040 0.000 1.158 334 P CA 1.919 65.093 63.100 0.124 0.000 0.887 334 P CB -0.143 31.629 31.700 0.120 0.000 0.792 335 S N -0.303 115.411 115.700 0.024 0.000 2.484 335 S HA -0.180 4.290 4.470 0.000 0.000 0.250 335 S C 1.545 176.124 174.600 -0.035 0.000 0.995 335 S CA 1.434 59.629 58.200 -0.009 0.000 0.967 335 S CB -1.518 61.681 63.200 -0.003 0.000 0.752 335 S HN 0.415 nan 8.310 nan 0.000 0.517 336 I N -1.635 118.903 120.570 -0.054 0.000 3.974 336 I HA 0.491 4.662 4.170 0.000 0.000 0.334 336 I C -0.718 175.301 176.117 -0.164 0.000 1.437 336 I CA -0.678 60.565 61.300 -0.094 0.000 1.113 336 I CB 0.687 38.634 38.000 -0.088 0.000 1.063 336 I HN -0.002 nan 8.210 nan 0.000 0.400 337 V N 2.536 122.354 119.914 -0.159 0.000 2.398 337 V HA 0.375 4.495 4.120 0.000 0.000 0.286 337 V C 0.005 176.038 176.094 -0.101 0.000 1.026 337 V CA -0.606 61.572 62.300 -0.204 0.000 0.868 337 V CB 0.875 32.568 31.823 -0.217 0.000 0.982 337 V HN 0.497 nan 8.190 nan 0.000 0.443 338 N N 2.619 121.267 118.700 -0.087 0.000 2.714 338 N HA -0.156 4.585 4.740 0.000 0.000 0.252 338 N C 0.970 176.453 175.510 -0.046 0.000 1.014 338 N CA 0.846 53.871 53.050 -0.041 0.000 0.735 338 N CB -1.078 37.396 38.487 -0.023 0.000 0.924 338 N HN 0.491 nan 8.380 nan 0.000 0.540 339 V N -0.060 119.824 119.914 -0.050 0.000 2.324 339 V HA -0.251 3.869 4.120 0.000 0.000 0.250 339 V C 1.490 177.555 176.094 -0.049 0.000 1.060 339 V CA 1.998 64.264 62.300 -0.055 0.000 1.042 339 V CB -0.102 31.686 31.823 -0.057 0.000 0.650 339 V HN 0.537 nan 8.190 nan 0.000 0.450 340 N N 0.194 118.885 118.700 -0.014 0.000 2.320 340 N HA 0.354 5.094 4.740 0.000 0.000 0.237 340 N C 0.467 176.068 175.510 0.151 0.000 1.129 340 N CA 0.943 53.996 53.050 0.004 0.000 0.854 340 N CB 0.772 39.202 38.487 -0.095 0.000 1.083 340 N HN 0.554 nan 8.380 nan 0.000 0.504 341 G N -1.151 107.683 108.800 0.056 0.000 2.662 341 G HA2 0.161 4.122 3.960 0.000 0.000 0.686 341 G HA3 0.161 4.122 3.960 0.000 0.000 0.686 341 G C -0.335 174.589 174.900 0.040 0.000 1.271 341 G CA -0.620 44.505 45.100 0.042 0.000 0.816 341 G HN 0.439 nan 8.290 nan 0.000 0.608 342 G N -1.462 107.342 108.800 0.007 0.000 3.140 342 G HA2 0.844 4.804 3.960 0.000 0.000 0.271 342 G HA3 0.844 4.804 3.960 0.000 0.000 0.271 342 G C 1.201 176.109 174.900 0.014 0.000 1.370 342 G CA 0.955 46.065 45.100 0.017 0.000 1.014 342 G HN 2.044 nan 8.290 nan 0.000 0.541 343 A N -0.679 122.134 122.820 -0.011 0.000 1.986 343 A HA -0.056 4.264 4.320 0.000 0.000 0.220 343 A C 2.286 179.911 177.584 0.068 0.000 1.171 343 A CA 1.660 53.684 52.037 -0.022 0.000 0.640 343 A CB -0.631 18.257 19.000 -0.187 0.000 0.811 343 A HN 0.544 nan 8.150 nan 0.000 0.451 344 I N -0.742 119.875 120.570 0.079 0.000 2.335 344 I HA -0.297 3.874 4.170 0.000 0.000 0.251 344 I C 2.736 178.924 176.117 0.117 0.000 1.129 344 I CA 1.209 62.582 61.300 0.122 0.000 1.402 344 I CB -0.193 37.882 38.000 0.125 0.000 1.069 344 I HN 0.392 nan 8.210 nan 0.000 0.424 345 A N 0.472 123.331 122.820 0.064 0.000 1.909 345 A HA 0.138 4.458 4.320 0.000 0.000 0.209 345 A C 2.177 179.818 177.584 0.094 0.000 1.247 345 A CA 0.444 52.482 52.037 0.003 0.000 0.660 345 A CB -0.435 18.555 19.000 -0.017 0.000 0.910 345 A HN 0.266 nan 8.150 nan 0.000 0.465 346 I N -0.543 120.075 120.570 0.080 0.000 2.617 346 I HA 0.190 4.361 4.170 0.000 0.000 0.256 346 I C 1.277 177.477 176.117 0.138 0.000 1.167 346 I CA 0.933 62.257 61.300 0.038 0.000 1.469 346 I CB -0.458 37.485 38.000 -0.095 0.000 1.098 346 I HN 0.507 nan 8.210 nan 0.000 0.436 347 G N 0.536 109.450 108.800 0.189 0.000 2.570 347 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 347 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 347 G C -1.025 173.904 174.900 0.049 0.000 1.257 347 G CA -0.774 44.339 45.100 0.023 0.000 0.846 347 G HN 0.339 nan 8.290 nan 0.000 0.627 348 H N 1.280 120.261 119.070 -0.147 0.000 2.651 348 H HA 0.512 5.069 4.556 0.001 0.000 0.252 348 H C -2.438 172.821 175.328 -0.115 0.000 1.365 348 H CA -1.964 54.017 56.048 -0.113 0.000 1.539 348 H CB 1.510 31.197 29.762 -0.126 0.000 1.621 348 H HN 0.433 nan 8.280 nan 0.000 0.526 349 P HA 0.073 nan 4.420 nan 0.000 0.268 349 P C 1.381 178.635 177.300 -0.076 0.000 1.541 349 P CA -0.045 63.018 63.100 -0.063 0.000 1.093 349 P CB 0.278 31.964 31.700 -0.023 0.000 1.551 350 I N 2.667 123.105 120.570 -0.220 0.000 3.107 350 I HA -0.397 3.773 4.170 0.000 0.000 0.193 350 I C 2.512 178.588 176.117 -0.067 0.000 0.855 350 I CA 2.335 63.503 61.300 -0.219 0.000 1.147 350 I CB -1.831 36.037 38.000 -0.220 0.000 0.875 350 I HN 0.303 nan 8.210 nan 0.000 0.338 351 G N -0.431 108.331 108.800 -0.065 0.000 2.462 351 G HA2 -0.113 3.847 3.960 0.000 0.000 0.220 351 G HA3 -0.113 3.847 3.960 0.000 0.000 0.220 351 G C 1.561 176.440 174.900 -0.035 0.000 1.121 351 G CA 0.978 46.050 45.100 -0.045 0.000 0.758 351 G HN 0.661 nan 8.290 nan 0.000 0.559 352 A N -0.309 122.495 122.820 -0.028 0.000 2.220 352 A HA 0.416 4.736 4.320 0.000 0.000 0.211 352 A C 2.345 179.936 177.584 0.012 0.000 1.176 352 A CA 1.294 53.319 52.037 -0.020 0.000 0.834 352 A CB -0.227 18.753 19.000 -0.033 0.000 0.868 352 A HN 0.256 nan 8.150 nan 0.000 0.488 353 S N -0.024 115.710 115.700 0.056 0.000 2.400 353 S HA -0.112 4.359 4.470 0.000 0.000 0.232 353 S C 1.939 176.561 174.600 0.038 0.000 1.025 353 S CA 1.656 59.905 58.200 0.082 0.000 0.993 353 S CB -0.330 63.000 63.200 0.217 0.000 0.808 353 S HN 0.725 nan 8.310 nan 0.000 0.478 354 G N 0.178 108.997 108.800 0.032 0.000 2.421 354 G HA2 0.069 4.029 3.960 0.000 0.000 0.217 354 G HA3 0.069 4.029 3.960 0.000 0.000 0.217 354 G C 1.507 176.414 174.900 0.012 0.000 1.143 354 G CA 0.744 45.856 45.100 0.020 0.000 0.784 354 G HN 0.590 nan 8.290 nan 0.000 0.541 355 A N 0.292 123.114 122.820 0.002 0.000 1.970 355 A HA 0.145 4.465 4.320 0.000 0.000 0.216 355 A C 2.344 179.943 177.584 0.025 0.000 1.170 355 A CA 1.309 53.348 52.037 0.003 0.000 0.645 355 A CB -0.310 18.680 19.000 -0.016 0.000 0.816 355 A HN 0.213 nan 8.150 nan 0.000 0.447 356 R N 0.852 121.365 120.500 0.020 0.000 2.070 356 R HA -0.146 4.194 4.340 0.000 0.000 0.233 356 R C 2.127 178.451 176.300 0.041 0.000 1.137 356 R CA 2.071 58.186 56.100 0.025 0.000 0.945 356 R CB -0.830 29.476 30.300 0.010 0.000 0.845 356 R HN 0.736 nan 8.270 nan 0.000 0.430 357 I N -1.333 119.255 120.570 0.029 0.000 2.361 357 I HA -0.207 3.963 4.170 0.000 0.000 0.251 357 I C 2.304 178.452 176.117 0.052 0.000 1.133 357 I CA 1.304 62.625 61.300 0.035 0.000 1.413 357 I CB -0.376 37.632 38.000 0.012 0.000 1.073 357 I HN 0.110 nan 8.210 nan 0.000 0.424 358 L N 1.361 122.614 121.223 0.049 0.000 2.046 358 L HA -0.206 4.134 4.340 0.000 0.000 0.208 358 L C 2.458 179.379 176.870 0.085 0.000 1.077 358 L CA 1.759 56.630 54.840 0.051 0.000 0.747 358 L CB -0.689 41.392 42.059 0.036 0.000 0.896 358 L HN 0.453 nan 8.230 nan 0.000 0.432 359 N N -0.971 117.808 118.700 0.131 0.000 2.069 359 N HA -0.180 4.560 4.740 0.000 0.000 0.191 359 N C 1.576 177.275 175.510 0.315 0.000 1.031 359 N CA 2.088 55.296 53.050 0.263 0.000 0.852 359 N CB -0.033 38.587 38.487 0.223 0.000 1.018 359 N HN 0.370 nan 8.380 nan 0.000 0.423 360 T N 2.876 117.553 114.554 0.205 0.000 2.674 360 T HA -0.080 4.271 4.350 0.000 0.000 0.265 360 T C 1.994 176.791 174.700 0.163 0.000 1.039 360 T CA 0.409 62.638 62.100 0.214 0.000 1.150 360 T CB -0.331 68.645 68.868 0.180 0.000 0.864 360 T HN 0.169 nan 8.240 nan 0.000 0.427 361 L N 0.800 122.082 121.223 0.098 0.000 1.971 361 L HA -0.142 4.198 4.340 0.000 0.000 0.215 361 L C 2.469 179.358 176.870 0.032 0.000 1.072 361 L CA 1.864 56.733 54.840 0.047 0.000 0.758 361 L CB -0.633 41.444 42.059 0.029 0.000 0.889 361 L HN 0.334 nan 8.230 nan 0.000 0.433 362 L N -1.129 120.099 121.223 0.008 0.000 2.013 362 L HA -0.297 4.043 4.340 0.000 0.000 0.212 362 L C 2.521 179.264 176.870 -0.211 0.000 1.073 362 L CA 1.628 56.395 54.840 -0.121 0.000 0.753 362 L CB -0.591 41.344 42.059 -0.206 0.000 0.890 362 L HN 0.203 nan 8.230 nan 0.000 0.432 363 F N -0.330 119.634 119.950 0.025 0.000 2.456 363 F HA -0.137 4.391 4.527 0.000 0.000 0.298 363 F C 2.532 178.333 175.800 0.001 0.000 1.104 363 F CA 0.896 58.907 58.000 0.018 0.000 1.435 363 F CB -0.140 38.878 39.000 0.031 0.000 1.078 363 F HN 0.058 nan 8.300 nan 0.000 0.546 364 E N 0.453 120.725 120.200 0.121 0.000 2.112 364 E HA -0.135 4.215 4.350 0.000 0.000 0.190 364 E C 2.112 178.717 176.600 0.008 0.000 0.979 364 E CA 1.223 57.653 56.400 0.049 0.000 0.814 364 E CB -0.221 29.492 29.700 0.023 0.000 0.762 364 E HN 0.318 nan 8.360 nan 0.000 0.460 365 M N 0.312 119.906 119.600 -0.010 0.000 2.086 365 M HA -0.177 4.303 4.480 0.000 0.000 0.261 365 M C 2.363 178.644 176.300 -0.032 0.000 1.067 365 M CA 1.929 57.213 55.300 -0.028 0.000 1.116 365 M CB -0.354 32.226 32.600 -0.032 0.000 1.348 365 M HN 0.019 nan 8.290 nan 0.000 0.407 366 K N 1.253 121.625 120.400 -0.047 0.000 2.001 366 K HA -0.253 4.068 4.320 0.000 0.000 0.214 366 K C 2.067 178.663 176.600 -0.006 0.000 1.050 366 K CA 2.283 58.547 56.287 -0.038 0.000 0.934 366 K CB -0.330 32.136 32.500 -0.057 0.000 0.718 366 K HN 0.366 nan 8.250 nan 0.000 0.443 367 R N 1.008 121.518 120.500 0.018 0.000 2.105 367 R HA -0.178 4.162 4.340 0.000 0.000 0.239 367 R C 2.099 178.396 176.300 -0.006 0.000 1.135 367 R CA 2.030 58.139 56.100 0.014 0.000 0.967 367 R CB -0.538 29.776 30.300 0.024 0.000 0.861 367 R HN 0.388 nan 8.270 nan 0.000 0.442 368 R N -0.505 119.986 120.500 -0.014 0.000 2.312 368 R HA 0.255 4.595 4.340 0.000 0.000 0.205 368 R C 0.906 177.192 176.300 -0.024 0.000 0.904 368 R CA 0.453 56.540 56.100 -0.022 0.000 1.052 368 R CB 0.223 30.506 30.300 -0.029 0.000 1.014 368 R HN 0.354 nan 8.270 nan 0.000 0.503 369 G N 0.741 109.527 108.800 -0.023 0.000 2.143 369 G HA2 -0.338 3.622 3.960 0.000 0.000 0.248 369 G HA3 -0.338 3.622 3.960 0.000 0.000 0.248 369 G C 0.359 175.239 174.900 -0.034 0.000 0.991 369 G CA 0.094 45.178 45.100 -0.026 0.000 0.689 369 G HN 0.713 nan 8.290 nan 0.000 0.522 370 A N -0.848 121.950 122.820 -0.038 0.000 2.466 370 A HA 0.668 4.988 4.320 0.000 0.000 0.238 370 A C 1.338 178.891 177.584 -0.053 0.000 1.074 370 A CA 1.341 53.349 52.037 -0.049 0.000 0.774 370 A CB 0.272 19.244 19.000 -0.048 0.000 1.015 370 A HN 0.554 nan 8.150 nan 0.000 0.498 371 R N 0.177 120.631 120.500 -0.077 0.000 2.142 371 R HA 0.160 4.500 4.340 0.000 0.000 0.204 371 R C -0.112 176.131 176.300 -0.095 0.000 1.059 371 R CA 0.885 56.935 56.100 -0.082 0.000 1.055 371 R CB 0.073 30.306 30.300 -0.113 0.000 0.976 371 R HN 0.654 nan 8.270 nan 0.000 0.483 372 K N 0.528 120.820 120.400 -0.180 0.000 2.292 372 K HA 0.613 4.933 4.320 0.000 0.000 0.257 372 K C -0.518 176.067 176.600 -0.024 0.000 0.940 372 K CA -0.588 55.553 56.287 -0.243 0.000 0.811 372 K CB 2.285 34.245 32.500 -0.899 0.000 1.120 372 K HN 0.171 nan 8.250 nan 0.000 0.428 373 G N 1.808 110.727 108.800 0.198 0.000 2.642 373 G HA2 0.693 4.653 3.960 0.000 0.000 0.293 373 G HA3 0.693 4.653 3.960 0.000 0.000 0.293 373 G C -1.879 173.151 174.900 0.218 0.000 1.341 373 G CA -0.704 44.477 45.100 0.134 0.000 0.916 373 G HN 0.507 nan 8.290 nan 0.000 0.474 374 L N 0.464 121.748 121.223 0.102 0.000 2.455 374 L HA 0.852 5.192 4.340 0.000 0.000 0.264 374 L C -0.535 176.346 176.870 0.018 0.000 0.968 374 L CA -0.915 53.984 54.840 0.098 0.000 0.827 374 L CB 2.018 44.172 42.059 0.158 0.000 1.317 374 L HN 0.829 nan 8.230 nan 0.000 0.407 375 A N 2.920 125.771 122.820 0.051 0.000 2.331 375 A HA 0.785 5.106 4.320 0.000 0.000 0.320 375 A C -0.636 176.993 177.584 0.075 0.000 1.138 375 A CA -0.405 51.654 52.037 0.036 0.000 0.790 375 A CB 1.823 20.846 19.000 0.037 0.000 1.206 375 A HN 0.662 nan 8.150 nan 0.000 0.470 376 T N 1.400 116.003 114.554 0.081 0.000 2.900 376 T HA 0.709 5.060 4.350 0.000 0.000 0.303 376 T C -1.637 173.118 174.700 0.091 0.000 1.142 376 T CA -0.312 61.860 62.100 0.120 0.000 1.007 376 T CB 0.612 69.600 68.868 0.200 0.000 1.156 376 T HN 0.586 nan 8.240 nan 0.000 0.490 377 L N 2.711 123.988 121.223 0.090 0.000 2.472 377 L HA 0.612 4.952 4.340 0.000 0.000 0.260 377 L C 0.153 177.071 176.870 0.080 0.000 0.963 377 L CA -0.905 53.974 54.840 0.066 0.000 0.829 377 L CB 1.613 43.704 42.059 0.054 0.000 1.348 377 L HN 0.953 nan 8.230 nan 0.000 0.408 378 C N 1.185 120.529 119.300 0.073 0.000 2.459 378 C HA 0.841 5.301 4.460 0.000 0.000 0.374 378 C C 0.044 175.093 174.990 0.099 0.000 1.241 378 C CA -0.747 58.322 59.018 0.084 0.000 2.352 378 C CB -0.019 27.770 27.740 0.081 0.000 2.490 378 C HN 0.667 nan 8.230 nan 0.000 0.583 379 I N 2.360 122.990 120.570 0.100 0.000 2.533 379 I HA 0.452 4.622 4.170 0.000 0.000 0.290 379 I C 0.999 177.178 176.117 0.103 0.000 1.056 379 I CA -0.275 61.085 61.300 0.099 0.000 1.057 379 I CB 1.620 39.676 38.000 0.093 0.000 1.240 379 I HN 1.067 nan 8.210 nan 0.000 0.423 380 G N 2.841 111.698 108.800 0.094 0.000 2.484 380 G HA2 0.360 4.320 3.960 0.000 0.000 0.235 380 G HA3 0.360 4.320 3.960 0.000 0.000 0.235 380 G C 0.956 175.927 174.900 0.118 0.000 1.282 380 G CA 0.715 45.871 45.100 0.094 0.000 0.857 380 G HN 1.204 nan 8.290 nan 0.000 0.571 381 G N -0.273 108.628 108.800 0.169 0.000 2.195 381 G HA2 0.266 4.227 3.960 0.000 0.000 0.246 381 G HA3 0.266 4.227 3.960 0.000 0.000 0.246 381 G C 1.166 176.204 174.900 0.230 0.000 0.984 381 G CA 0.833 46.101 45.100 0.280 0.000 0.633 381 G HN 2.767 nan 8.290 nan 0.000 0.525 382 G N -0.840 108.053 108.800 0.156 0.000 2.683 382 G HA2 0.164 4.124 3.960 0.000 0.000 0.234 382 G HA3 0.164 4.124 3.960 0.000 0.000 0.234 382 G C -0.188 174.768 174.900 0.093 0.000 1.135 382 G CA 0.728 45.895 45.100 0.112 0.000 0.975 382 G HN 1.225 nan 8.290 nan 0.000 0.511 383 M N -0.878 118.778 119.600 0.094 0.000 2.683 383 M HA 0.728 5.209 4.480 0.000 0.000 0.274 383 M C 0.312 176.665 176.300 0.087 0.000 1.272 383 M CA -0.296 55.056 55.300 0.088 0.000 0.833 383 M CB 2.448 35.106 32.600 0.096 0.000 1.708 383 M HN 0.671 nan 8.290 nan 0.000 0.463 384 G N 0.053 108.906 108.800 0.088 0.000 2.642 384 G HA2 0.774 4.734 3.960 0.000 0.000 0.293 384 G HA3 0.774 4.734 3.960 0.000 0.000 0.293 384 G C -2.237 172.731 174.900 0.113 0.000 1.341 384 G CA -0.708 44.447 45.100 0.092 0.000 0.916 384 G HN 0.600 nan 8.290 nan 0.000 0.474 385 V N -0.462 119.526 119.914 0.123 0.000 2.851 385 V HA 0.870 4.991 4.120 0.000 0.000 0.307 385 V C -0.840 175.346 176.094 0.155 0.000 1.129 385 V CA 0.090 62.488 62.300 0.162 0.000 0.932 385 V CB 1.616 33.537 31.823 0.164 0.000 1.024 385 V HN 1.834 nan 8.190 nan 0.000 0.426 386 A N 6.569 129.499 122.820 0.184 0.000 2.539 386 A HA 0.981 5.301 4.320 0.000 0.000 0.296 386 A C -1.175 176.520 177.584 0.186 0.000 1.073 386 A CA -0.642 51.491 52.037 0.160 0.000 0.700 386 A CB 2.201 21.285 19.000 0.140 0.000 1.296 386 A HN 1.254 nan 8.150 nan 0.000 0.405 387 M N 1.170 120.856 119.600 0.144 0.000 2.324 387 M HA 0.512 4.993 4.480 0.000 0.000 0.288 387 M C -1.874 174.469 176.300 0.072 0.000 1.097 387 M CA -0.180 55.200 55.300 0.134 0.000 0.928 387 M CB 1.672 34.341 32.600 0.115 0.000 1.648 387 M HN 0.719 nan 8.290 nan 0.000 0.460 388 C N 5.250 124.547 119.300 -0.006 0.000 2.319 388 C HA 0.732 5.192 4.460 0.000 0.000 0.335 388 C C -0.455 174.517 174.990 -0.030 0.000 1.274 388 C CA -0.780 58.185 59.018 -0.088 0.000 1.806 388 C CB 0.448 27.879 27.740 -0.514 0.000 2.329 388 C HN 0.612 nan 8.230 nan 0.000 0.524 389 I N 2.693 123.356 120.570 0.155 0.000 2.545 389 I HA 0.471 4.641 4.170 0.000 0.000 0.292 389 I C -0.179 176.147 176.117 0.349 0.000 1.040 389 I CA -0.313 61.091 61.300 0.174 0.000 1.068 389 I CB 1.664 39.724 38.000 0.101 0.000 1.251 389 I HN 0.723 nan 8.210 nan 0.000 0.424 390 E N 3.506 123.878 120.200 0.286 0.000 2.199 390 E HA 0.412 4.763 4.350 0.000 0.000 0.265 390 E C -0.343 176.327 176.600 0.117 0.000 0.882 390 E CA -0.434 56.127 56.400 0.269 0.000 0.759 390 E CB 1.546 31.454 29.700 0.348 0.000 1.148 390 E HN 0.694 nan 8.360 nan 0.000 0.412 391 S N 3.918 119.655 115.700 0.060 0.000 2.584 391 S HA 0.307 4.778 4.470 0.000 0.000 0.270 391 S C 0.253 174.865 174.600 0.020 0.000 1.346 391 S CA -0.552 57.659 58.200 0.019 0.000 1.018 391 S CB 0.619 63.815 63.200 -0.008 0.000 0.899 391 S HN 0.489 nan 8.310 nan 0.000 0.542 392 L N 0.000 121.227 121.223 0.007 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.845 54.840 0.009 0.000 0.813 392 L CB 0.000 42.065 42.059 0.010 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502