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 1zzh_1_D DATA FIRST_RESID 4 DATA SEQUENCE ALREEAKGLF EVIPMQAPQX XXXXXVTRDK IDLGAMLFFD PRMSKSGVFS DATA SEQUENCE CQSCHNVGLG GVDGLETSIG HGWQKGPRNA PTALNAVFNV AQFWDGRAPD DATA SEQUENCE LAAQAXXXXX XXXXMNNTPE NLVATVQSMP GYVEAFAKAF PGQKDPISFD DATA SEQUENCE NFALAVEAFE ATLITPNSKF DQWLMGADGA MSADEKAGLK LFIDTGCAAC DATA SEQUENCE HNGINIGGNG YYPFGVVEKP XXXXXXXXXX GRFAVTATAD DEYVFRAGPL DATA SEQUENCE RNIALTAPYF HSGKVWDLRE AVSVMANSQL GATLDDTQVD QITAFLGTLT DATA SEQUENCE GEQPEVVHPI LPVRSAQTPR PEH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.642 177.584 0.096 0.000 1.274 4 A CA 0.000 52.068 52.037 0.052 0.000 0.836 4 A CB 0.000 19.032 19.000 0.052 0.000 0.831 5 L N 1.393 122.715 121.223 0.165 0.000 2.093 5 L HA 0.122 4.462 4.340 0.000 0.000 0.208 5 L C 2.223 179.306 176.870 0.355 0.000 1.085 5 L CA 2.863 57.852 54.840 0.248 0.000 0.755 5 L CB -0.617 41.623 42.059 0.300 0.000 0.904 5 L HN 0.540 nan 8.230 nan 0.000 0.435 6 R N -0.647 120.019 120.500 0.276 0.000 2.081 6 R HA -0.223 4.117 4.340 0.000 0.000 0.235 6 R C 2.227 178.548 176.300 0.035 0.000 1.131 6 R CA 1.555 57.664 56.100 0.015 0.000 0.960 6 R CB -0.226 29.795 30.300 -0.465 0.000 0.856 6 R HN 0.387 nan 8.270 nan 0.000 0.436 7 E N 0.858 121.071 120.200 0.021 0.000 2.058 7 E HA -0.248 4.103 4.350 0.000 0.000 0.194 7 E C 1.702 178.332 176.600 0.051 0.000 0.997 7 E CA 2.002 58.410 56.400 0.013 0.000 0.801 7 E CB -0.099 29.605 29.700 0.006 0.000 0.746 7 E HN 0.511 nan 8.360 nan 0.000 0.450 8 E N -0.637 119.616 120.200 0.089 0.000 2.051 8 E HA -0.184 4.166 4.350 0.000 0.000 0.192 8 E C 1.945 178.624 176.600 0.131 0.000 0.991 8 E CA 1.169 57.623 56.400 0.091 0.000 0.799 8 E CB -0.277 29.483 29.700 0.100 0.000 0.748 8 E HN 0.286 nan 8.360 nan 0.000 0.449 9 A N 1.208 124.187 122.820 0.264 0.000 1.933 9 A HA -0.180 4.140 4.320 0.000 0.000 0.218 9 A C 2.054 179.839 177.584 0.336 0.000 1.175 9 A CA 1.558 53.868 52.037 0.455 0.000 0.628 9 A CB -0.398 19.043 19.000 0.735 0.000 0.814 9 A HN 0.160 nan 8.150 nan 0.000 0.444 10 K N -0.850 119.660 120.400 0.183 0.000 2.280 10 K HA -0.100 4.220 4.320 0.000 0.000 0.202 10 K C 1.748 178.368 176.600 0.033 0.000 1.047 10 K CA 0.848 57.187 56.287 0.086 0.000 0.942 10 K CB -0.261 32.243 32.500 0.008 0.000 0.739 10 K HN 0.501 nan 8.250 nan 0.000 0.457 11 G N -0.068 108.735 108.800 0.004 0.000 2.777 11 G HA2 -0.031 3.929 3.960 0.000 0.000 0.211 11 G HA3 -0.031 3.929 3.960 0.000 0.000 0.211 11 G C 1.184 176.006 174.900 -0.131 0.000 1.149 11 G CA 0.033 45.105 45.100 -0.047 0.000 0.785 11 G HN 0.101 nan 8.290 nan 0.000 0.536 12 L N -1.490 119.574 121.223 -0.264 0.000 2.642 12 L HA 0.460 4.800 4.340 0.000 0.000 0.233 12 L C -0.048 176.368 176.870 -0.757 0.000 1.077 12 L CA -0.020 54.436 54.840 -0.641 0.000 0.879 12 L CB 0.394 41.803 42.059 -1.084 0.000 1.151 12 L HN 0.058 nan 8.230 nan 0.000 0.495 13 F N -1.204 118.851 119.950 0.175 0.000 2.675 13 F HA 0.539 5.067 4.527 0.000 0.000 0.324 13 F C -0.243 175.614 175.800 0.094 0.000 1.106 13 F CA -0.943 57.169 58.000 0.186 0.000 0.970 13 F CB 1.376 40.598 39.000 0.369 0.000 1.385 13 F HN -0.305 nan 8.300 nan 0.000 0.489 14 E N 0.022 120.391 120.200 0.282 0.000 2.369 14 E HA 0.540 4.890 4.350 0.000 0.000 0.270 14 E C -1.574 175.053 176.600 0.045 0.000 0.909 14 E CA -1.130 55.321 56.400 0.085 0.000 0.775 14 E CB 3.347 33.042 29.700 -0.008 0.000 1.270 14 E HN 0.416 nan 8.360 nan 0.000 0.445 15 V N 2.126 122.012 119.914 -0.046 0.000 2.904 15 V HA 0.290 4.410 4.120 0.000 0.000 0.305 15 V C -0.384 175.644 176.094 -0.109 0.000 1.067 15 V CA -0.548 61.708 62.300 -0.073 0.000 1.044 15 V CB 0.934 32.696 31.823 -0.102 0.000 1.050 15 V HN 0.506 nan 8.190 nan 0.000 0.475 16 I N 6.522 127.045 120.570 -0.078 0.000 2.416 16 I HA 0.337 4.507 4.170 0.000 0.000 0.288 16 I C -1.845 174.226 176.117 -0.075 0.000 1.051 16 I CA -1.912 59.331 61.300 -0.096 0.000 1.375 16 I CB 0.890 38.904 38.000 0.025 0.000 1.407 16 I HN 0.608 nan 8.210 nan 0.000 0.516 17 P HA 0.058 nan 4.420 nan 0.000 0.272 17 P C 0.748 178.052 177.300 0.005 0.000 1.240 17 P CA -0.486 62.584 63.100 -0.049 0.000 0.791 17 P CB 1.048 32.714 31.700 -0.056 0.000 0.978 18 M N 0.129 119.727 119.600 -0.005 0.000 2.213 18 M HA -0.141 4.339 4.480 0.000 0.000 0.263 18 M C 0.711 177.018 176.300 0.012 0.000 1.062 18 M CA 2.022 57.321 55.300 -0.000 0.000 1.105 18 M CB -0.176 32.418 32.600 -0.010 0.000 1.385 18 M HN 0.520 nan 8.290 nan 0.000 0.417 19 Q N -0.471 119.344 119.800 0.024 0.000 2.309 19 Q HA 0.650 4.990 4.340 0.000 0.000 0.273 19 Q C -1.302 174.744 176.000 0.077 0.000 1.040 19 Q CA -0.745 55.077 55.803 0.030 0.000 0.834 19 Q CB 1.560 30.299 28.738 0.002 0.000 1.345 19 Q HN 0.163 nan 8.270 nan 0.000 0.414 20 A N 3.411 126.295 122.820 0.108 0.000 2.466 20 A HA 0.406 4.727 4.320 0.000 0.000 0.238 20 A C -1.957 175.683 177.584 0.093 0.000 1.074 20 A CA -1.074 51.078 52.037 0.192 0.000 0.774 20 A CB -0.362 18.659 19.000 0.034 0.000 1.015 20 A HN 0.683 nan 8.150 nan 0.000 0.498 21 P HA 0.066 nan 4.420 nan 0.000 0.256 21 P C -0.412 176.904 177.300 0.025 0.000 1.688 21 P CA -0.155 62.979 63.100 0.057 0.000 1.162 21 P CB 0.260 32.000 31.700 0.067 0.000 1.870 30 T N 2.458 116.937 114.554 -0.125 0.000 4.280 30 T HA 0.564 4.914 4.350 0.000 0.000 0.245 30 T C 0.804 175.450 174.700 -0.090 0.000 1.100 30 T CA 1.757 63.789 62.100 -0.113 0.000 1.137 30 T CB -0.325 68.496 68.868 -0.079 0.000 1.296 30 T HN 1.500 nan 8.240 nan 0.000 0.998 31 R N 0.781 121.219 120.500 -0.103 0.000 1.769 31 R HA 0.020 4.360 4.340 0.000 0.000 0.030 31 R C 1.163 177.410 176.300 -0.089 0.000 0.820 31 R CA 0.170 56.226 56.100 -0.075 0.000 3.450 31 R CB -0.947 29.317 30.300 -0.060 0.000 0.830 31 R HN 0.375 nan 8.270 nan 0.000 0.571 32 D N 0.938 121.266 120.400 -0.119 0.000 2.289 32 D HA 0.121 4.761 4.640 0.000 0.000 0.207 32 D C 2.172 178.354 176.300 -0.196 0.000 0.966 32 D CA 1.754 55.675 54.000 -0.131 0.000 0.868 32 D CB 0.481 41.208 40.800 -0.123 0.000 0.943 32 D HN 0.695 nan 8.370 nan 0.000 0.514 33 K N 0.750 121.003 120.400 -0.245 0.000 2.098 33 K HA 0.062 4.382 4.320 0.000 0.000 0.203 33 K C 2.101 178.600 176.600 -0.168 0.000 1.051 33 K CA 0.393 56.493 56.287 -0.312 0.000 0.957 33 K CB -0.895 31.380 32.500 -0.375 0.000 0.738 33 K HN 0.096 nan 8.250 nan 0.000 0.447 34 I N 1.547 122.059 120.570 -0.097 0.000 2.163 34 I HA -0.276 3.894 4.170 0.000 0.000 0.243 34 I C 1.941 178.057 176.117 -0.001 0.000 1.085 34 I CA 1.553 62.856 61.300 0.006 0.000 1.347 34 I CB -0.285 37.730 38.000 0.024 0.000 1.044 34 I HN 0.356 nan 8.210 nan 0.000 0.408 35 D N 0.674 121.042 120.400 -0.054 0.000 2.123 35 D HA -0.189 4.451 4.640 0.000 0.000 0.196 35 D C 2.003 178.237 176.300 -0.111 0.000 0.992 35 D CA 1.185 55.137 54.000 -0.080 0.000 0.833 35 D CB -0.310 40.445 40.800 -0.074 0.000 0.954 35 D HN 0.194 nan 8.370 nan 0.000 0.455 36 L N 0.848 121.995 121.223 -0.126 0.000 2.056 36 L HA 0.019 4.359 4.340 0.000 0.000 0.207 36 L C 2.189 178.968 176.870 -0.150 0.000 1.078 36 L CA 2.105 56.863 54.840 -0.137 0.000 0.749 36 L CB -0.971 40.922 42.059 -0.277 0.000 0.901 36 L HN 0.038 nan 8.230 nan 0.000 0.433 37 G N -0.933 107.775 108.800 -0.153 0.000 2.418 37 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 37 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 37 G C 1.621 176.363 174.900 -0.263 0.000 1.158 37 G CA 0.925 45.955 45.100 -0.117 0.000 0.771 37 G HN 0.661 nan 8.290 nan 0.000 0.545 38 A N 0.820 123.333 122.820 -0.512 0.000 1.883 38 A HA -0.083 4.238 4.320 0.000 0.000 0.217 38 A C 2.497 179.911 177.584 -0.284 0.000 1.186 38 A CA 2.081 53.543 52.037 -0.959 0.000 0.624 38 A CB -0.431 18.180 19.000 -0.649 0.000 0.822 38 A HN 0.400 nan 8.150 nan 0.000 0.444 39 M N -0.618 118.902 119.600 -0.132 0.000 2.065 39 M HA -0.148 4.332 4.480 0.000 0.000 0.259 39 M C 2.206 178.622 176.300 0.193 0.000 1.069 39 M CA 1.628 56.955 55.300 0.044 0.000 1.110 39 M CB -0.672 31.986 32.600 0.097 0.000 1.328 39 M HN 0.375 nan 8.290 nan 0.000 0.405 40 L N -1.078 120.230 121.223 0.142 0.000 2.042 40 L HA -0.221 4.119 4.340 0.000 0.000 0.210 40 L C 2.528 179.468 176.870 0.116 0.000 1.076 40 L CA 1.346 56.236 54.840 0.083 0.000 0.749 40 L CB -0.784 41.077 42.059 -0.330 0.000 0.893 40 L HN 0.198 nan 8.230 nan 0.000 0.432 41 F N -0.048 119.859 119.950 -0.071 0.000 2.171 41 F HA -0.211 4.316 4.527 0.000 0.000 0.300 41 F C 1.846 177.580 175.800 -0.111 0.000 1.090 41 F CA 1.479 59.435 58.000 -0.072 0.000 1.293 41 F CB -0.041 38.867 39.000 -0.154 0.000 1.013 41 F HN -0.102 nan 8.300 nan 0.000 0.486 42 F N -0.622 119.359 119.950 0.051 0.000 2.727 42 F HA 0.120 4.647 4.527 0.000 0.000 0.302 42 F C 0.561 176.392 175.800 0.052 0.000 1.097 42 F CA -0.124 57.880 58.000 0.007 0.000 1.330 42 F CB -0.219 38.655 39.000 -0.210 0.000 1.084 42 F HN -0.252 nan 8.300 nan 0.000 0.578 43 D N 2.196 122.734 120.400 0.230 0.000 2.347 43 D HA 0.114 4.754 4.640 0.000 0.000 0.235 43 D C -1.647 174.759 176.300 0.177 0.000 1.149 43 D CA -2.136 52.007 54.000 0.238 0.000 0.850 43 D CB 1.550 42.549 40.800 0.331 0.000 1.061 43 D HN 0.021 nan 8.370 nan 0.000 0.487 44 P HA -0.024 nan 4.420 nan 0.000 0.233 44 P C 0.864 178.227 177.300 0.104 0.000 1.167 44 P CA 0.309 63.476 63.100 0.112 0.000 0.770 44 P CB 0.464 32.214 31.700 0.083 0.000 0.837 45 R N -0.971 119.607 120.500 0.130 0.000 2.307 45 R HA 0.171 4.511 4.340 0.000 0.000 0.199 45 R C 1.849 178.218 176.300 0.114 0.000 1.000 45 R CA 0.446 56.616 56.100 0.116 0.000 1.023 45 R CB -0.354 30.030 30.300 0.140 0.000 0.908 45 R HN 0.135 nan 8.270 nan 0.000 0.473 46 M N 0.316 119.999 119.600 0.139 0.000 2.558 46 M HA 0.020 4.500 4.480 0.000 0.000 0.255 46 M C 0.832 177.184 176.300 0.086 0.000 1.113 46 M CA 0.595 55.975 55.300 0.132 0.000 1.097 46 M CB -0.344 32.392 32.600 0.227 0.000 1.426 46 M HN -0.068 nan 8.290 nan 0.000 0.488 47 S N -0.515 115.236 115.700 0.085 0.000 2.578 47 S HA 0.347 4.817 4.470 0.000 0.000 0.283 47 S C 0.967 175.597 174.600 0.051 0.000 1.195 47 S CA -0.677 57.568 58.200 0.074 0.000 1.050 47 S CB 2.418 65.696 63.200 0.129 0.000 1.012 47 S HN 0.044 nan 8.310 nan 0.000 0.511 48 K N 1.993 122.414 120.400 0.035 0.000 2.044 48 K HA -0.146 4.175 4.320 0.000 0.000 0.210 48 K C 2.225 178.838 176.600 0.021 0.000 1.049 48 K CA 2.266 58.565 56.287 0.019 0.000 0.927 48 K CB -0.782 31.724 32.500 0.010 0.000 0.713 48 K HN 0.820 nan 8.250 nan 0.000 0.443 49 S N -1.665 114.053 115.700 0.031 0.000 2.489 49 S HA 0.088 4.558 4.470 0.000 0.000 0.228 49 S C 1.490 176.084 174.600 -0.010 0.000 0.995 49 S CA 0.612 58.818 58.200 0.009 0.000 0.934 49 S CB -0.199 63.006 63.200 0.008 0.000 0.771 49 S HN 0.532 nan 8.310 nan 0.000 0.522 50 G N 0.464 109.269 108.800 0.009 0.000 2.148 50 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 50 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 50 G C 0.672 175.550 174.900 -0.036 0.000 0.981 50 G CA 0.709 45.813 45.100 0.007 0.000 0.670 50 G HN 1.432 nan 8.290 nan 0.000 0.528 51 V N -2.539 117.308 119.914 -0.111 0.000 3.379 51 V HA 0.669 4.789 4.120 0.000 0.000 0.249 51 V C 0.815 176.712 176.094 -0.328 0.000 1.184 51 V CA 0.417 62.553 62.300 -0.273 0.000 1.106 51 V CB -0.005 31.536 31.823 -0.470 0.000 0.826 51 V HN 0.302 nan 8.190 nan 0.000 0.465 52 F N 2.263 122.205 119.950 -0.013 0.000 2.436 52 F HA 0.729 5.256 4.527 0.000 0.000 0.340 52 F C 0.595 176.370 175.800 -0.043 0.000 1.113 52 F CA -0.135 57.842 58.000 -0.038 0.000 1.022 52 F CB 1.987 40.946 39.000 -0.068 0.000 1.128 52 F HN 0.238 nan 8.300 nan 0.000 0.466 53 S N 0.541 116.329 115.700 0.146 0.000 2.689 53 S HA 0.333 4.803 4.470 0.000 0.000 0.306 53 S C 0.644 175.148 174.600 -0.161 0.000 1.104 53 S CA -0.928 57.272 58.200 0.001 0.000 0.973 53 S CB 1.126 64.332 63.200 0.009 0.000 1.121 53 S HN 0.790 nan 8.310 nan 0.000 0.523 54 C N 0.760 119.808 119.300 -0.420 0.000 2.398 54 C HA -0.106 4.355 4.460 0.000 0.000 0.276 54 C C 2.867 177.478 174.990 -0.632 0.000 1.222 54 C CA 1.426 60.051 59.018 -0.656 0.000 1.746 54 C CB -1.806 25.000 27.740 -1.556 0.000 2.039 54 C HN 1.064 nan 8.230 nan 0.000 0.470 55 Q N 2.348 121.645 119.800 -0.838 0.000 2.133 55 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 55 Q C 2.060 178.004 176.000 -0.094 0.000 0.991 55 Q CA 2.643 58.228 55.803 -0.363 0.000 0.867 55 Q CB -0.709 27.641 28.738 -0.646 0.000 0.911 55 Q HN 0.657 nan 8.270 nan 0.000 0.417 56 S N -1.109 114.559 115.700 -0.053 0.000 2.365 56 S HA -0.195 4.275 4.470 0.000 0.000 0.225 56 S C 1.865 176.470 174.600 0.009 0.000 1.039 56 S CA 1.450 59.696 58.200 0.078 0.000 1.033 56 S CB -0.526 62.845 63.200 0.284 0.000 0.887 56 S HN 0.641 nan 8.310 nan 0.000 0.447 57 C N -0.133 119.076 119.300 -0.152 0.000 2.735 57 C HA 0.224 4.684 4.460 0.000 0.000 0.271 57 C C 0.868 175.612 174.990 -0.410 0.000 1.281 57 C CA -0.434 58.389 59.018 -0.325 0.000 1.719 57 C CB -0.775 26.645 27.740 -0.533 0.000 2.024 57 C HN 0.550 nan 8.230 nan 0.000 0.566 58 H N 1.145 120.229 119.070 0.025 0.000 2.429 58 H HA 0.203 4.759 4.556 0.000 0.000 0.237 58 H C -0.122 175.304 175.328 0.164 0.000 1.378 58 H CA -0.252 55.870 56.048 0.123 0.000 1.170 58 H CB -0.441 29.456 29.762 0.226 0.000 1.671 58 H HN 0.328 nan 8.280 nan 0.000 0.541 59 N N 2.198 120.997 118.700 0.164 0.000 2.414 59 N HA -0.077 4.663 4.740 0.000 0.000 0.268 59 N C 1.561 177.183 175.510 0.187 0.000 1.286 59 N CA 0.177 53.325 53.050 0.162 0.000 0.896 59 N CB 1.031 39.591 38.487 0.122 0.000 1.093 59 N HN 0.270 nan 8.380 nan 0.000 0.480 60 V N 2.295 122.344 119.914 0.224 0.000 3.241 60 V HA 0.082 4.202 4.120 0.000 0.000 0.269 60 V C 1.584 177.779 176.094 0.168 0.000 1.151 60 V CA 1.705 64.125 62.300 0.201 0.000 1.158 60 V CB -0.558 31.433 31.823 0.281 0.000 0.764 60 V HN 0.573 nan 8.190 nan 0.000 0.508 61 G N -0.497 108.403 108.800 0.168 0.000 2.921 61 G HA2 0.293 4.253 3.960 0.000 0.000 0.213 61 G HA3 0.293 4.253 3.960 0.000 0.000 0.213 61 G C 0.774 175.735 174.900 0.103 0.000 1.143 61 G CA -0.137 45.042 45.100 0.133 0.000 0.764 61 G HN 0.483 nan 8.290 nan 0.000 0.542 62 L N 1.557 122.843 121.223 0.104 0.000 3.030 62 L HA 0.324 4.665 4.340 0.000 0.000 0.252 62 L C 1.342 178.258 176.870 0.076 0.000 1.316 62 L CA -0.167 54.723 54.840 0.083 0.000 0.975 62 L CB 0.427 42.534 42.059 0.080 0.000 1.357 62 L HN 0.251 nan 8.230 nan 0.000 0.534 63 G N 0.176 109.017 108.800 0.070 0.000 2.321 63 G HA2 -0.312 3.648 3.960 0.000 0.000 0.287 63 G HA3 -0.312 3.648 3.960 0.000 0.000 0.287 63 G C 1.018 175.965 174.900 0.077 0.000 1.018 63 G CA 0.566 45.701 45.100 0.059 0.000 0.855 63 G HN 0.879 nan 8.290 nan 0.000 0.507 64 G N -3.171 105.694 108.800 0.107 0.000 2.203 64 G HA2 -0.009 3.951 3.960 0.000 0.000 0.263 64 G HA3 -0.009 3.951 3.960 0.000 0.000 0.263 64 G C 0.464 175.489 174.900 0.209 0.000 1.012 64 G CA 0.911 46.108 45.100 0.163 0.000 0.749 64 G HN 1.617 nan 8.290 nan 0.000 0.512 65 V N -0.510 119.483 119.914 0.133 0.000 3.184 65 V HA 0.678 4.798 4.120 0.000 0.000 0.308 65 V C 0.937 177.049 176.094 0.029 0.000 1.243 65 V CA 0.236 62.588 62.300 0.087 0.000 1.058 65 V CB 1.809 33.663 31.823 0.051 0.000 1.183 65 V HN 0.292 nan 8.190 nan 0.000 0.471 66 D N -0.633 119.757 120.400 -0.016 0.000 2.441 66 D HA 0.194 4.834 4.640 0.000 0.000 0.210 66 D C 1.247 177.561 176.300 0.023 0.000 1.102 66 D CA 0.713 54.708 54.000 -0.009 0.000 0.840 66 D CB 0.545 41.309 40.800 -0.059 0.000 0.990 66 D HN 1.117 nan 8.370 nan 0.000 0.505 67 G N 0.659 109.462 108.800 0.005 0.000 2.168 67 G HA2 -0.259 3.702 3.960 0.000 0.000 0.257 67 G HA3 -0.259 3.702 3.960 0.000 0.000 0.257 67 G C -0.058 174.892 174.900 0.083 0.000 0.997 67 G CA 0.728 45.849 45.100 0.034 0.000 0.708 67 G HN 0.420 nan 8.290 nan 0.000 0.520 68 L N -0.912 120.319 121.223 0.013 0.000 2.322 68 L HA 0.488 4.828 4.340 0.000 0.000 0.269 68 L C 1.612 178.440 176.870 -0.071 0.000 1.012 68 L CA -1.137 53.739 54.840 0.059 0.000 0.815 68 L CB 0.960 43.050 42.059 0.052 0.000 1.295 68 L HN 0.074 nan 8.230 nan 0.000 0.438 69 E N 0.367 120.566 120.200 -0.002 0.000 2.058 69 E HA -0.118 4.232 4.350 0.000 0.000 0.194 69 E C 0.258 176.799 176.600 -0.098 0.000 0.997 69 E CA 1.783 58.118 56.400 -0.108 0.000 0.801 69 E CB 0.109 29.831 29.700 0.037 0.000 0.746 69 E HN 0.814 nan 8.360 nan 0.000 0.450 70 T N -2.235 112.298 114.554 -0.035 0.000 2.762 70 T HA 0.514 4.864 4.350 0.000 0.000 0.301 70 T C -0.586 174.099 174.700 -0.025 0.000 1.299 70 T CA -0.525 61.558 62.100 -0.028 0.000 1.005 70 T CB 2.225 71.078 68.868 -0.024 0.000 1.377 70 T HN 0.157 nan 8.240 nan 0.000 0.504 71 S N -0.337 115.341 115.700 -0.036 0.000 2.661 71 S HA 0.748 5.218 4.470 0.000 0.000 0.268 71 S C -1.898 172.644 174.600 -0.097 0.000 1.162 71 S CA -1.134 57.011 58.200 -0.092 0.000 0.817 71 S CB 0.897 63.995 63.200 -0.170 0.000 1.141 71 S HN 0.979 nan 8.310 nan 0.000 0.477 72 I N 0.862 121.328 120.570 -0.172 0.000 2.529 72 I HA 0.594 4.764 4.170 0.000 0.000 0.284 72 I C 0.439 176.390 176.117 -0.277 0.000 1.088 72 I CA -0.648 60.554 61.300 -0.163 0.000 1.062 72 I CB 1.993 39.931 38.000 -0.104 0.000 1.218 72 I HN 1.050 nan 8.210 nan 0.000 0.442 73 G N 4.758 113.359 108.800 -0.332 0.000 4.000 73 G HA2 0.264 4.225 3.960 0.000 0.000 0.260 73 G HA3 0.264 4.225 3.960 0.000 0.000 0.260 73 G C -0.084 174.297 174.900 -0.864 0.000 1.047 73 G CA 0.010 44.787 45.100 -0.539 0.000 0.860 73 G HN 0.537 nan 8.290 nan 0.000 0.464 74 H N -0.743 118.074 119.070 -0.422 0.000 2.865 74 H HA 0.333 4.889 4.556 0.000 0.000 0.362 74 H C 1.080 176.099 175.328 -0.514 0.000 1.114 74 H CA -0.097 55.563 56.048 -0.646 0.000 1.208 74 H CB 1.911 30.718 29.762 -1.592 0.000 1.727 74 H HN 0.064 nan 8.280 nan 0.000 0.534 75 G N 1.531 110.238 108.800 -0.154 0.000 2.442 75 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 75 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 75 G C 1.392 176.302 174.900 0.016 0.000 1.141 75 G CA 0.904 45.979 45.100 -0.042 0.000 0.763 75 G HN 0.791 nan 8.290 nan 0.000 0.554 76 W N 0.812 122.158 121.300 0.077 0.000 2.421 76 W HA 0.166 4.826 4.660 0.000 0.000 0.270 76 W C 0.976 177.504 176.519 0.014 0.000 1.233 76 W CA -0.244 57.090 57.345 -0.018 0.000 1.226 76 W CB -0.588 28.803 29.460 -0.114 0.000 1.121 76 W HN 0.133 nan 8.180 nan 0.000 0.579 77 Q N 1.745 121.453 119.800 -0.153 0.000 2.310 77 Q HA -0.088 4.252 4.340 0.000 0.000 0.315 77 Q C 0.962 177.034 176.000 0.119 0.000 1.081 77 Q CA 0.524 56.346 55.803 0.031 0.000 0.981 77 Q CB 0.631 29.307 28.738 -0.104 0.000 1.184 77 Q HN 0.031 nan 8.270 nan 0.000 0.389 78 K N 1.598 122.107 120.400 0.182 0.000 2.417 78 K HA 0.233 4.553 4.320 0.000 0.000 0.196 78 K C 0.281 176.954 176.600 0.123 0.000 1.023 78 K CA 0.515 56.890 56.287 0.147 0.000 1.122 78 K CB 0.652 33.264 32.500 0.187 0.000 0.850 78 K HN 0.782 nan 8.250 nan 0.000 0.521 79 G N 1.251 110.114 108.800 0.106 0.000 2.368 79 G HA2 -0.003 3.957 3.960 0.000 0.000 0.302 79 G HA3 -0.003 3.957 3.960 0.000 0.000 0.302 79 G C -3.226 171.721 174.900 0.078 0.000 1.329 79 G CA -1.213 43.937 45.100 0.082 0.000 0.935 79 G HN -0.236 nan 8.290 nan 0.000 0.590 80 P HA 0.296 nan 4.420 nan 0.000 0.260 80 P C -0.325 177.003 177.300 0.046 0.000 1.185 80 P CA 0.303 63.424 63.100 0.034 0.000 0.763 80 P CB 0.384 32.096 31.700 0.020 0.000 0.776 81 R N 2.437 122.971 120.500 0.057 0.000 2.837 81 R HA 0.329 4.669 4.340 0.000 0.000 0.271 81 R C -0.106 176.242 176.300 0.079 0.000 0.993 81 R CA -0.928 55.195 56.100 0.038 0.000 0.931 81 R CB 1.432 31.829 30.300 0.162 0.000 1.206 81 R HN 0.409 nan 8.270 nan 0.000 0.474 82 N N 1.213 119.945 118.700 0.053 0.000 2.431 82 N HA 0.059 4.799 4.740 0.000 0.000 0.265 82 N C -0.777 174.971 175.510 0.397 0.000 1.184 82 N CA 0.094 53.233 53.050 0.149 0.000 0.943 82 N CB 0.961 39.498 38.487 0.084 0.000 1.080 82 N HN 0.565 nan 8.380 nan 0.000 0.477 83 A N 5.986 128.933 122.820 0.212 0.000 2.522 83 A HA 0.213 4.533 4.320 0.000 0.000 0.256 83 A C -1.985 175.748 177.584 0.250 0.000 1.086 83 A CA -0.938 51.232 52.037 0.222 0.000 0.763 83 A CB -0.048 18.945 19.000 -0.011 0.000 1.024 83 A HN 0.570 nan 8.150 nan 0.000 0.502 84 P HA 0.145 nan 4.420 nan 0.000 0.277 84 P C 0.204 177.636 177.300 0.219 0.000 1.240 84 P CA -0.161 63.047 63.100 0.179 0.000 0.798 84 P CB 0.807 32.523 31.700 0.027 0.000 0.979 85 T N 0.692 115.323 114.554 0.129 0.000 2.932 85 T HA 0.224 4.575 4.350 0.000 0.000 0.312 85 T C 1.515 176.251 174.700 0.061 0.000 1.071 85 T CA 0.243 62.418 62.100 0.126 0.000 1.128 85 T CB -0.065 68.840 68.868 0.062 0.000 0.984 85 T HN 0.412 nan 8.240 nan 0.000 0.549 86 A N 4.988 127.842 122.820 0.057 0.000 2.072 86 A HA 0.300 4.620 4.320 0.000 0.000 0.216 86 A C 1.109 178.627 177.584 -0.110 0.000 1.156 86 A CA 0.180 52.172 52.037 -0.075 0.000 0.701 86 A CB -0.391 18.606 19.000 -0.006 0.000 0.816 86 A HN 0.793 nan 8.150 nan 0.000 0.458 87 L N 1.304 122.489 121.223 -0.062 0.000 2.615 87 L HA -0.010 4.330 4.340 0.000 0.000 0.271 87 L C 0.244 177.062 176.870 -0.087 0.000 1.183 87 L CA -0.075 54.714 54.840 -0.085 0.000 0.933 87 L CB -0.295 41.744 42.059 -0.033 0.000 1.199 87 L HN 0.475 nan 8.230 nan 0.000 0.487 88 N N 1.344 119.957 118.700 -0.146 0.000 2.900 88 N HA -0.266 4.475 4.740 0.000 0.000 0.240 88 N C 1.238 176.622 175.510 -0.210 0.000 0.953 88 N CA 1.227 54.195 53.050 -0.137 0.000 0.950 88 N CB -0.778 37.779 38.487 0.117 0.000 1.102 88 N HN 0.814 nan 8.380 nan 0.000 0.593 89 A N 0.837 123.532 122.820 -0.208 0.000 2.032 89 A HA -0.129 4.192 4.320 0.000 0.000 0.221 89 A C 2.320 179.750 177.584 -0.257 0.000 1.165 89 A CA 2.250 54.170 52.037 -0.194 0.000 0.645 89 A CB -0.649 18.242 19.000 -0.182 0.000 0.807 89 A HN 0.612 nan 8.150 nan 0.000 0.453 90 V N -3.957 115.709 119.914 -0.414 0.000 2.720 90 V HA -0.181 3.939 4.120 0.000 0.000 0.256 90 V C 1.988 177.863 176.094 -0.365 0.000 1.082 90 V CA 1.841 63.874 62.300 -0.444 0.000 1.101 90 V CB -1.315 30.154 31.823 -0.591 0.000 0.693 90 V HN 0.487 nan 8.190 nan 0.000 0.479 91 F N 0.372 120.274 119.950 -0.080 0.000 2.789 91 F HA 0.291 4.818 4.527 0.000 0.000 0.300 91 F C 1.193 176.950 175.800 -0.072 0.000 1.132 91 F CA -0.423 57.539 58.000 -0.063 0.000 1.404 91 F CB -0.208 38.767 39.000 -0.043 0.000 1.114 91 F HN 0.189 nan 8.300 nan 0.000 0.584 92 N N 0.972 119.682 118.700 0.017 0.000 2.520 92 N HA 0.016 4.756 4.740 0.000 0.000 0.273 92 N C 1.034 176.491 175.510 -0.089 0.000 1.155 92 N CA 0.079 53.098 53.050 -0.052 0.000 0.967 92 N CB 2.237 40.643 38.487 -0.134 0.000 1.092 92 N HN 0.039 nan 8.380 nan 0.000 0.457 93 V N 1.134 120.996 119.914 -0.086 0.000 2.825 93 V HA 0.271 4.392 4.120 0.000 0.000 0.246 93 V C 0.535 176.546 176.094 -0.139 0.000 1.068 93 V CA 0.762 63.009 62.300 -0.088 0.000 1.088 93 V CB -0.073 31.723 31.823 -0.046 0.000 0.733 93 V HN 0.638 nan 8.190 nan 0.000 0.468 94 A N 0.575 123.274 122.820 -0.201 0.000 2.253 94 A HA 0.592 4.912 4.320 0.000 0.000 0.316 94 A C 0.309 177.670 177.584 -0.372 0.000 1.327 94 A CA -0.427 51.449 52.037 -0.269 0.000 0.917 94 A CB 0.672 19.303 19.000 -0.615 0.000 1.162 94 A HN 0.603 nan 8.150 nan 0.000 0.535 95 Q N 1.613 121.069 119.800 -0.574 0.000 2.198 95 Q HA 0.279 4.619 4.340 0.000 0.000 0.209 95 Q C -1.165 174.282 176.000 -0.923 0.000 0.848 95 Q CA 0.264 55.593 55.803 -0.789 0.000 0.974 95 Q CB 0.406 28.587 28.738 -0.929 0.000 1.115 95 Q HN 0.789 nan 8.270 nan 0.000 0.494 96 F N -2.237 117.697 119.950 -0.026 0.000 2.579 96 F HA 0.285 4.812 4.527 0.000 0.000 0.324 96 F C 0.509 176.466 175.800 0.262 0.000 1.058 96 F CA -1.246 56.776 58.000 0.037 0.000 0.944 96 F CB 0.931 39.844 39.000 -0.145 0.000 1.245 96 F HN -0.065 nan 8.300 nan 0.000 0.477 97 W N 0.543 122.113 121.300 0.450 0.000 2.443 97 W HA -0.050 4.610 4.660 0.000 0.000 0.296 97 W C 0.160 176.770 176.519 0.152 0.000 1.202 97 W CA 0.980 58.539 57.345 0.356 0.000 1.312 97 W CB 0.386 30.078 29.460 0.387 0.000 1.120 97 W HN 0.530 nan 8.180 nan 0.000 0.536 98 D N -2.341 118.189 120.400 0.217 0.000 2.692 98 D HA 0.532 5.172 4.640 0.000 0.000 0.290 98 D C -0.225 175.756 176.300 -0.531 0.000 1.281 98 D CA -0.031 53.693 54.000 -0.460 0.000 0.804 98 D CB 1.101 41.145 40.800 -1.259 0.000 1.331 98 D HN 0.092 nan 8.370 nan 0.000 0.432 99 G N -0.522 107.630 108.800 -1.080 0.000 2.359 99 G HA2 0.275 4.235 3.960 0.000 0.000 0.293 99 G HA3 0.275 4.235 3.960 0.000 0.000 0.293 99 G C -1.505 172.833 174.900 -0.936 0.000 1.300 99 G CA -1.136 43.447 45.100 -0.862 0.000 0.888 99 G HN 0.536 nan 8.290 nan 0.000 0.541 100 R N 0.500 120.738 120.500 -0.436 0.000 2.298 100 R HA 0.503 4.843 4.340 0.000 0.000 0.310 100 R C 1.651 177.776 176.300 -0.293 0.000 1.068 100 R CA 0.261 56.207 56.100 -0.257 0.000 0.957 100 R CB 1.378 31.629 30.300 -0.081 0.000 1.003 100 R HN 0.854 nan 8.270 nan 0.000 0.454 101 A N 6.799 129.462 122.820 -0.261 0.000 1.894 101 A HA -0.212 4.108 4.320 0.000 0.000 0.220 101 A C -0.567 176.899 177.584 -0.197 0.000 1.237 101 A CA 1.690 53.583 52.037 -0.239 0.000 0.660 101 A CB -1.384 17.526 19.000 -0.149 0.000 0.835 101 A HN 0.605 nan 8.150 nan 0.000 0.461 102 P HA -0.145 nan 4.420 nan 0.000 0.214 102 P C 0.579 177.802 177.300 -0.128 0.000 1.163 102 P CA 1.614 64.649 63.100 -0.107 0.000 0.889 102 P CB -0.198 31.456 31.700 -0.077 0.000 0.790 103 D N -0.628 119.682 120.400 -0.151 0.000 2.106 103 D HA -0.157 4.483 4.640 0.000 0.000 0.191 103 D C 2.044 178.208 176.300 -0.226 0.000 0.997 103 D CA 1.124 55.022 54.000 -0.170 0.000 0.834 103 D CB -1.060 39.633 40.800 -0.179 0.000 0.956 103 D HN 0.154 nan 8.370 nan 0.000 0.448 104 L N 0.497 121.538 121.223 -0.303 0.000 2.083 104 L HA -0.163 4.177 4.340 0.000 0.000 0.209 104 L C 2.520 179.289 176.870 -0.168 0.000 1.083 104 L CA 1.109 55.743 54.840 -0.343 0.000 0.752 104 L CB -0.452 41.234 42.059 -0.621 0.000 0.899 104 L HN 0.001 nan 8.230 nan 0.000 0.433 105 A N 0.060 122.793 122.820 -0.145 0.000 1.883 105 A HA -0.203 4.117 4.320 0.000 0.000 0.217 105 A C 2.486 180.047 177.584 -0.038 0.000 1.186 105 A CA 1.999 53.998 52.037 -0.064 0.000 0.624 105 A CB -0.721 18.241 19.000 -0.063 0.000 0.822 105 A HN 0.413 nan 8.150 nan 0.000 0.444 106 A N -1.417 121.367 122.820 -0.060 0.000 1.930 106 A HA -0.099 4.221 4.320 0.000 0.000 0.215 106 A C 2.128 179.687 177.584 -0.041 0.000 1.176 106 A CA 1.482 53.493 52.037 -0.043 0.000 0.632 106 A CB -0.520 18.450 19.000 -0.050 0.000 0.819 106 A HN 0.623 nan 8.150 nan 0.000 0.445 107 Q N -0.474 119.272 119.800 -0.090 0.000 2.152 107 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 107 Q C 1.090 177.104 176.000 0.023 0.000 0.985 107 Q CA 1.095 56.816 55.803 -0.136 0.000 0.863 107 Q CB -0.240 28.249 28.738 -0.416 0.000 0.904 107 Q HN 0.698 nan 8.270 nan 0.000 0.422 119 N N 0.470 119.145 118.700 -0.042 0.000 2.802 119 N HA 0.409 5.149 4.740 0.000 0.000 0.254 119 N C 1.169 176.658 175.510 -0.035 0.000 1.012 119 N CA 1.676 54.707 53.050 -0.032 0.000 0.986 119 N CB -0.634 37.840 38.487 -0.022 0.000 1.711 119 N HN 1.975 nan 8.380 nan 0.000 0.581 120 N N 2.230 120.912 118.700 -0.030 0.000 2.348 120 N HA 0.326 5.066 4.740 0.000 0.000 0.286 120 N C 0.738 176.210 175.510 -0.064 0.000 1.371 120 N CA 0.663 53.689 53.050 -0.039 0.000 0.966 120 N CB -1.461 37.011 38.487 -0.025 0.000 1.356 120 N HN 0.965 nan 8.380 nan 0.000 0.490 121 T N -0.205 114.299 114.554 -0.084 0.000 2.855 121 T HA 0.179 4.529 4.350 0.000 0.000 0.314 121 T C -1.411 173.176 174.700 -0.189 0.000 1.077 121 T CA -0.759 61.263 62.100 -0.130 0.000 1.095 121 T CB 0.833 69.632 68.868 -0.115 0.000 0.987 121 T HN 0.265 nan 8.240 nan 0.000 0.546 122 P HA -0.073 nan 4.420 nan 0.000 0.218 122 P C 1.248 178.414 177.300 -0.224 0.000 1.146 122 P CA 0.954 63.784 63.100 -0.450 0.000 0.813 122 P CB 0.049 31.247 31.700 -0.835 0.000 0.778 123 E N -0.901 119.192 120.200 -0.179 0.000 2.031 123 E HA -0.185 4.165 4.350 0.000 0.000 0.193 123 E C 1.914 178.446 176.600 -0.112 0.000 0.994 123 E CA 1.216 57.543 56.400 -0.122 0.000 0.800 123 E CB -1.139 28.502 29.700 -0.098 0.000 0.752 123 E HN 0.327 nan 8.360 nan 0.000 0.447 124 N N -0.081 118.554 118.700 -0.109 0.000 2.043 124 N HA -0.165 4.576 4.740 0.000 0.000 0.193 124 N C 1.818 177.254 175.510 -0.124 0.000 1.037 124 N CA 0.890 53.884 53.050 -0.094 0.000 0.851 124 N CB -0.076 38.365 38.487 -0.076 0.000 1.027 124 N HN 0.050 nan 8.380 nan 0.000 0.422 125 L N 0.685 121.803 121.223 -0.174 0.000 1.971 125 L HA -0.217 4.123 4.340 0.000 0.000 0.215 125 L C 2.440 179.111 176.870 -0.331 0.000 1.072 125 L CA 1.187 55.843 54.840 -0.308 0.000 0.758 125 L CB -0.638 41.151 42.059 -0.450 0.000 0.889 125 L HN 0.113 nan 8.230 nan 0.000 0.433 126 V N 0.000 119.764 119.914 -0.251 0.000 2.332 126 V HA -0.337 3.783 4.120 0.000 0.000 0.248 126 V C 2.724 178.718 176.094 -0.166 0.000 1.055 126 V CA 1.869 64.045 62.300 -0.207 0.000 1.038 126 V CB -1.071 30.677 31.823 -0.125 0.000 0.651 126 V HN 0.522 nan 8.190 nan 0.000 0.450 127 A N -0.190 122.556 122.820 -0.124 0.000 1.858 127 A HA -0.233 4.087 4.320 0.000 0.000 0.216 127 A C 2.417 179.965 177.584 -0.061 0.000 1.190 127 A CA 2.588 54.577 52.037 -0.080 0.000 0.617 127 A CB -1.114 17.848 19.000 -0.063 0.000 0.827 127 A HN 0.493 nan 8.150 nan 0.000 0.443 128 T N -0.180 114.334 114.554 -0.067 0.000 2.607 128 T HA -0.163 4.187 4.350 0.000 0.000 0.267 128 T C 1.902 176.609 174.700 0.011 0.000 1.049 128 T CA 1.856 63.946 62.100 -0.016 0.000 1.162 128 T CB -0.609 68.246 68.868 -0.023 0.000 0.863 128 T HN 0.142 nan 8.240 nan 0.000 0.424 129 V N 1.402 121.261 119.914 -0.091 0.000 2.287 129 V HA -0.216 3.904 4.120 0.000 0.000 0.248 129 V C 2.665 178.751 176.094 -0.014 0.000 1.053 129 V CA 1.982 64.207 62.300 -0.125 0.000 1.027 129 V CB -0.768 30.903 31.823 -0.253 0.000 0.646 129 V HN 0.382 nan 8.190 nan 0.000 0.447 130 Q N 1.283 121.026 119.800 -0.094 0.000 2.112 130 Q HA -0.217 4.124 4.340 0.000 0.000 0.206 130 Q C 2.240 178.250 176.000 0.016 0.000 0.987 130 Q CA 2.356 58.119 55.803 -0.066 0.000 0.858 130 Q CB -0.569 28.119 28.738 -0.083 0.000 0.905 130 Q HN 0.798 nan 8.270 nan 0.000 0.420 131 S N -1.324 114.397 115.700 0.035 0.000 2.595 131 S HA -0.004 4.466 4.470 0.000 0.000 0.235 131 S C 0.548 175.205 174.600 0.096 0.000 0.974 131 S CA 0.258 58.492 58.200 0.056 0.000 0.942 131 S CB -0.200 63.028 63.200 0.047 0.000 0.766 131 S HN 0.312 nan 8.310 nan 0.000 0.536 132 M N 1.167 120.862 119.600 0.158 0.000 2.134 132 M HA 0.376 4.857 4.480 0.000 0.000 0.310 132 M C -2.325 174.065 176.300 0.150 0.000 0.966 132 M CA -2.294 53.106 55.300 0.168 0.000 0.922 132 M CB 2.136 34.888 32.600 0.252 0.000 1.537 132 M HN -0.147 nan 8.290 nan 0.000 0.424 133 P HA -0.176 nan 4.420 nan 0.000 0.216 133 P C 1.381 178.731 177.300 0.083 0.000 1.154 133 P CA 1.641 64.787 63.100 0.077 0.000 0.865 133 P CB 0.159 31.887 31.700 0.047 0.000 0.789 134 G N -1.851 106.972 108.800 0.039 0.000 2.418 134 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 134 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 134 G C 1.410 176.345 174.900 0.060 0.000 1.158 134 G CA 0.551 45.643 45.100 -0.013 0.000 0.771 134 G HN 0.284 nan 8.290 nan 0.000 0.545 135 Y N 0.012 120.413 120.300 0.167 0.000 2.293 135 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 135 Y C 3.004 179.117 175.900 0.355 0.000 1.137 135 Y CA 0.279 58.556 58.100 0.294 0.000 1.202 135 Y CB 0.175 38.810 38.460 0.291 0.000 0.990 135 Y HN 0.063 nan 8.280 nan 0.000 0.537 136 V N 0.702 120.823 119.914 0.345 0.000 2.307 136 V HA -0.302 3.818 4.120 0.000 0.000 0.245 136 V C 2.146 178.392 176.094 0.252 0.000 1.045 136 V CA 2.335 64.777 62.300 0.237 0.000 1.024 136 V CB -0.646 31.258 31.823 0.134 0.000 0.651 136 V HN 0.538 nan 8.190 nan 0.000 0.449 137 E N 1.121 121.438 120.200 0.195 0.000 2.208 137 E HA -0.103 4.247 4.350 0.000 0.000 0.193 137 E C 2.069 178.774 176.600 0.176 0.000 0.988 137 E CA 1.197 57.688 56.400 0.153 0.000 0.828 137 E CB -0.329 29.426 29.700 0.092 0.000 0.763 137 E HN 0.478 nan 8.360 nan 0.000 0.478 138 A N 0.758 123.710 122.820 0.220 0.000 1.930 138 A HA -0.060 4.261 4.320 0.000 0.000 0.217 138 A C 1.807 179.507 177.584 0.192 0.000 1.175 138 A CA 0.966 53.108 52.037 0.175 0.000 0.627 138 A CB -0.755 18.361 19.000 0.195 0.000 0.815 138 A HN 0.328 nan 8.150 nan 0.000 0.443 139 F N 0.050 120.136 119.950 0.227 0.000 2.259 139 F HA 0.023 4.550 4.527 0.000 0.000 0.298 139 F C 2.685 178.670 175.800 0.308 0.000 1.088 139 F CA 0.700 58.893 58.000 0.321 0.000 1.358 139 F CB -0.311 38.847 39.000 0.264 0.000 1.040 139 F HN 0.262 nan 8.300 nan 0.000 0.505 140 A N 0.303 123.341 122.820 0.364 0.000 1.858 140 A HA -0.220 4.101 4.320 0.000 0.000 0.216 140 A C 2.245 179.926 177.584 0.160 0.000 1.190 140 A CA 1.804 53.985 52.037 0.240 0.000 0.617 140 A CB -0.604 18.497 19.000 0.168 0.000 0.827 140 A HN 0.315 nan 8.150 nan 0.000 0.443 141 K N -0.308 120.153 120.400 0.100 0.000 2.057 141 K HA -0.045 4.275 4.320 0.000 0.000 0.207 141 K C 2.233 178.798 176.600 -0.059 0.000 1.049 141 K CA 1.149 57.448 56.287 0.020 0.000 0.931 141 K CB -0.328 32.171 32.500 -0.001 0.000 0.714 141 K HN 0.436 nan 8.250 nan 0.000 0.440 142 A N 0.745 123.494 122.820 -0.118 0.000 2.015 142 A HA -0.052 4.268 4.320 0.000 0.000 0.219 142 A C 0.549 177.695 177.584 -0.731 0.000 1.163 142 A CA 0.976 52.736 52.037 -0.462 0.000 0.646 142 A CB -0.104 18.528 19.000 -0.614 0.000 0.806 142 A HN 0.233 nan 8.150 nan 0.000 0.448 143 F N -1.590 118.378 119.950 0.029 0.000 2.660 143 F HA 0.360 4.887 4.527 0.000 0.000 0.352 143 F C -1.989 173.846 175.800 0.059 0.000 1.257 143 F CA -1.998 56.033 58.000 0.051 0.000 1.200 143 F CB 1.044 40.098 39.000 0.091 0.000 1.473 143 F HN -0.027 nan 8.300 nan 0.000 0.561 144 P HA -0.172 nan 4.420 nan 0.000 0.219 144 P C 0.682 178.049 177.300 0.112 0.000 1.151 144 P CA 1.395 64.555 63.100 0.101 0.000 0.850 144 P CB 0.310 32.042 31.700 0.054 0.000 0.784 145 G N -2.265 106.615 108.800 0.133 0.000 2.626 145 G HA2 0.635 4.595 3.960 0.000 0.000 0.304 145 G HA3 0.635 4.595 3.960 0.000 0.000 0.304 145 G C -1.327 173.641 174.900 0.113 0.000 1.385 145 G CA 0.194 45.358 45.100 0.106 0.000 0.957 145 G HN 0.286 nan 8.290 nan 0.000 0.504 146 Q N -0.675 119.177 119.800 0.088 0.000 3.017 146 Q HA 0.599 4.939 4.340 0.000 0.000 0.202 146 Q C 0.473 176.503 176.000 0.051 0.000 1.020 146 Q CA 0.616 56.459 55.803 0.066 0.000 1.058 146 Q CB -0.592 28.185 28.738 0.066 0.000 2.095 146 Q HN 1.808 nan 8.270 nan 0.000 0.536 147 K N -0.439 119.981 120.400 0.034 0.000 2.209 147 K HA 0.360 4.680 4.320 0.000 0.000 0.204 147 K C 1.014 177.625 176.600 0.019 0.000 1.048 147 K CA 2.938 59.240 56.287 0.025 0.000 0.940 147 K CB -0.224 32.286 32.500 0.017 0.000 0.729 147 K HN 2.253 nan 8.250 nan 0.000 0.451 148 D N 0.189 120.596 120.400 0.011 0.000 2.823 148 D HA 0.346 4.986 4.640 0.000 0.000 0.255 148 D C -1.684 174.603 176.300 -0.023 0.000 1.257 148 D CA -0.113 53.882 54.000 -0.008 0.000 0.803 148 D CB 0.748 41.533 40.800 -0.026 0.000 1.384 148 D HN 0.133 nan 8.370 nan 0.000 0.541 149 P HA -0.089 nan 4.420 nan 0.000 0.221 149 P C 0.590 177.874 177.300 -0.027 0.000 1.141 149 P CA 0.479 63.597 63.100 0.030 0.000 0.794 149 P CB 0.320 32.159 31.700 0.232 0.000 0.764 150 I N 1.199 121.678 120.570 -0.152 0.000 2.243 150 I HA 0.063 4.233 4.170 0.000 0.000 0.297 150 I C 0.580 176.551 176.117 -0.244 0.000 1.161 150 I CA -0.091 60.927 61.300 -0.470 0.000 1.298 150 I CB -0.168 37.492 38.000 -0.568 0.000 1.475 150 I HN 0.033 nan 8.210 nan 0.000 0.561 151 S N 4.302 119.925 115.700 -0.129 0.000 2.549 151 S HA 0.352 4.822 4.470 0.000 0.000 0.280 151 S C 0.499 175.156 174.600 0.095 0.000 1.109 151 S CA -0.793 57.395 58.200 -0.022 0.000 0.905 151 S CB 1.693 64.878 63.200 -0.024 0.000 1.081 151 S HN 0.457 nan 8.310 nan 0.000 0.477 152 F N 2.169 122.113 119.950 -0.009 0.000 2.115 152 F HA -0.172 4.355 4.527 0.000 0.000 0.300 152 F C 1.718 177.611 175.800 0.155 0.000 1.092 152 F CA 2.324 60.356 58.000 0.053 0.000 1.245 152 F CB -0.440 38.560 39.000 -0.000 0.000 0.995 152 F HN 0.732 nan 8.300 nan 0.000 0.481 153 D N 0.152 120.590 120.400 0.062 0.000 2.104 153 D HA -0.220 4.421 4.640 0.000 0.000 0.194 153 D C 1.935 178.195 176.300 -0.067 0.000 0.994 153 D CA 1.518 55.498 54.000 -0.034 0.000 0.830 153 D CB -0.580 40.245 40.800 0.043 0.000 0.959 153 D HN 0.406 nan 8.370 nan 0.000 0.452 154 N N 0.320 118.967 118.700 -0.087 0.000 2.188 154 N HA -0.140 4.600 4.740 0.000 0.000 0.184 154 N C 1.837 177.406 175.510 0.100 0.000 1.018 154 N CA 0.297 53.217 53.050 -0.217 0.000 0.858 154 N CB -0.517 37.477 38.487 -0.822 0.000 0.989 154 N HN 0.187 nan 8.380 nan 0.000 0.426 155 F N 2.061 122.048 119.950 0.062 0.000 2.091 155 F HA -0.241 4.286 4.527 0.000 0.000 0.299 155 F C 2.347 178.110 175.800 -0.063 0.000 1.103 155 F CA 1.711 59.773 58.000 0.104 0.000 1.228 155 F CB -0.272 38.758 39.000 0.050 0.000 0.984 155 F HN 0.030 nan 8.300 nan 0.000 0.477 156 A N 0.411 123.185 122.820 -0.077 0.000 1.873 156 A HA -0.134 4.186 4.320 0.000 0.000 0.215 156 A C 2.270 179.831 177.584 -0.039 0.000 1.186 156 A CA 1.702 53.669 52.037 -0.118 0.000 0.616 156 A CB -1.219 17.634 19.000 -0.245 0.000 0.823 156 A HN 0.479 nan 8.150 nan 0.000 0.442 157 L N -0.717 120.514 121.223 0.014 0.000 2.043 157 L HA -0.271 4.069 4.340 0.000 0.000 0.212 157 L C 3.100 180.007 176.870 0.063 0.000 1.075 157 L CA 1.233 56.121 54.840 0.080 0.000 0.752 157 L CB -0.575 41.604 42.059 0.200 0.000 0.891 157 L HN 0.478 nan 8.230 nan 0.000 0.432 158 A N -0.515 122.341 122.820 0.059 0.000 1.873 158 A HA -0.134 4.186 4.320 0.000 0.000 0.215 158 A C 2.309 179.855 177.584 -0.062 0.000 1.186 158 A CA 1.639 53.642 52.037 -0.056 0.000 0.616 158 A CB -0.781 18.106 19.000 -0.188 0.000 0.823 158 A HN 0.187 nan 8.150 nan 0.000 0.442 159 V N -0.059 119.800 119.914 -0.091 0.000 2.407 159 V HA -0.235 3.885 4.120 0.000 0.000 0.248 159 V C 2.579 178.724 176.094 0.086 0.000 1.055 159 V CA 2.399 64.716 62.300 0.028 0.000 1.049 159 V CB -0.714 31.122 31.823 0.021 0.000 0.662 159 V HN 0.618 nan 8.190 nan 0.000 0.455 160 E N 0.477 120.691 120.200 0.023 0.000 2.051 160 E HA -0.180 4.171 4.350 0.000 0.000 0.192 160 E C 2.241 178.817 176.600 -0.040 0.000 0.991 160 E CA 1.612 58.006 56.400 -0.010 0.000 0.799 160 E CB -0.607 29.084 29.700 -0.015 0.000 0.748 160 E HN 0.526 nan 8.360 nan 0.000 0.449 161 A N 0.089 122.895 122.820 -0.023 0.000 1.873 161 A HA -0.221 4.099 4.320 0.000 0.000 0.218 161 A C 2.229 179.790 177.584 -0.039 0.000 1.193 161 A CA 1.761 53.772 52.037 -0.043 0.000 0.629 161 A CB -1.084 17.885 19.000 -0.050 0.000 0.826 161 A HN 0.446 nan 8.150 nan 0.000 0.447 162 F N 1.125 120.994 119.950 -0.135 0.000 2.102 162 F HA -0.157 4.370 4.527 0.000 0.000 0.298 162 F C 2.203 177.869 175.800 -0.225 0.000 1.105 162 F CA 2.148 60.050 58.000 -0.163 0.000 1.239 162 F CB -0.479 38.431 39.000 -0.149 0.000 0.991 162 F HN 0.395 nan 8.300 nan 0.000 0.474 163 E N 0.229 120.221 120.200 -0.346 0.000 2.171 163 E HA -0.234 4.116 4.350 0.000 0.000 0.197 163 E C 2.246 178.570 176.600 -0.460 0.000 0.997 163 E CA 1.018 57.136 56.400 -0.470 0.000 0.810 163 E CB -0.488 29.081 29.700 -0.219 0.000 0.738 163 E HN 0.509 nan 8.360 nan 0.000 0.467 164 A N 0.737 123.350 122.820 -0.346 0.000 2.172 164 A HA -0.107 4.213 4.320 0.000 0.000 0.216 164 A C 2.177 179.572 177.584 -0.313 0.000 1.154 164 A CA 1.243 53.088 52.037 -0.320 0.000 0.701 164 A CB -0.364 18.510 19.000 -0.210 0.000 0.789 164 A HN 0.112 nan 8.150 nan 0.000 0.465 165 T N -0.004 114.309 114.554 -0.402 0.000 3.014 165 T HA 0.151 4.502 4.350 0.000 0.000 0.263 165 T C 0.724 175.185 174.700 -0.398 0.000 1.078 165 T CA 0.358 62.233 62.100 -0.375 0.000 1.135 165 T CB -0.254 68.346 68.868 -0.447 0.000 0.895 165 T HN 0.351 nan 8.240 nan 0.000 0.480 166 L N 3.610 124.522 121.223 -0.519 0.000 2.480 166 L HA 0.432 4.772 4.340 0.000 0.000 0.243 166 L C -0.086 176.630 176.870 -0.257 0.000 1.315 166 L CA -0.312 54.286 54.840 -0.403 0.000 1.231 166 L CB -0.858 40.901 42.059 -0.499 0.000 1.444 166 L HN 0.300 nan 8.230 nan 0.000 0.409 167 I N -1.605 118.864 120.570 -0.169 0.000 2.646 167 I HA 0.577 4.747 4.170 0.000 0.000 0.299 167 I C 0.235 176.342 176.117 -0.016 0.000 1.036 167 I CA -0.536 60.729 61.300 -0.059 0.000 1.074 167 I CB 2.380 40.398 38.000 0.030 0.000 1.258 167 I HN 0.132 nan 8.210 nan 0.000 0.430 168 T N 1.851 116.419 114.554 0.024 0.000 3.378 168 T HA 0.486 4.836 4.350 0.000 0.000 0.359 168 T C -2.297 172.418 174.700 0.026 0.000 1.815 168 T CA -1.619 60.490 62.100 0.015 0.000 1.509 168 T CB 0.088 68.960 68.868 0.006 0.000 1.049 168 T HN 0.519 nan 8.240 nan 0.000 0.705 169 P HA 0.190 nan 4.420 nan 0.000 0.275 169 P C 0.407 177.711 177.300 0.006 0.000 1.266 169 P CA -0.129 62.980 63.100 0.015 0.000 0.793 169 P CB 0.492 32.198 31.700 0.010 0.000 1.074 170 N N -1.706 116.994 118.700 -0.000 0.000 2.776 170 N HA -0.128 4.612 4.740 0.000 0.000 0.249 170 N C -0.177 175.340 175.510 0.012 0.000 1.111 170 N CA 0.220 53.270 53.050 0.001 0.000 0.711 170 N CB -0.966 37.521 38.487 -0.000 0.000 1.065 170 N HN 0.606 nan 8.380 nan 0.000 0.556 171 S N -0.901 114.811 115.700 0.021 0.000 2.589 171 S HA 0.392 4.862 4.470 0.000 0.000 0.265 171 S C 1.712 176.347 174.600 0.058 0.000 1.342 171 S CA 0.514 58.733 58.200 0.032 0.000 1.005 171 S CB 1.480 64.705 63.200 0.041 0.000 0.909 171 S HN 0.503 nan 8.310 nan 0.000 0.555 172 K N 0.726 121.163 120.400 0.061 0.000 2.103 172 K HA -0.079 4.241 4.320 0.000 0.000 0.207 172 K C 1.771 178.482 176.600 0.185 0.000 1.048 172 K CA 1.899 58.241 56.287 0.092 0.000 0.930 172 K CB -1.440 31.095 32.500 0.058 0.000 0.716 172 K HN 0.725 nan 8.250 nan 0.000 0.444 173 F N 2.629 122.588 119.950 0.014 0.000 2.075 173 F HA -0.120 4.407 4.527 0.000 0.000 0.297 173 F C 1.648 177.555 175.800 0.178 0.000 1.113 173 F CA 2.004 60.054 58.000 0.083 0.000 1.218 173 F CB -0.334 38.638 39.000 -0.047 0.000 0.984 173 F HN 0.334 nan 8.300 nan 0.000 0.472 174 D N 0.105 120.466 120.400 -0.065 0.000 2.123 174 D HA -0.214 4.427 4.640 0.000 0.000 0.196 174 D C 2.286 178.521 176.300 -0.108 0.000 0.992 174 D CA 1.517 55.410 54.000 -0.177 0.000 0.833 174 D CB -0.575 40.185 40.800 -0.067 0.000 0.954 174 D HN 0.488 nan 8.370 nan 0.000 0.455 175 Q N -0.866 118.929 119.800 -0.007 0.000 2.061 175 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 175 Q C 2.139 178.151 176.000 0.020 0.000 0.984 175 Q CA 1.370 57.179 55.803 0.010 0.000 0.846 175 Q CB -0.292 28.477 28.738 0.052 0.000 0.902 175 Q HN 0.432 nan 8.270 nan 0.000 0.421 176 W N 1.187 122.434 121.300 -0.088 0.000 2.358 176 W HA -0.152 4.508 4.660 0.000 0.000 0.303 176 W C 1.631 178.073 176.519 -0.129 0.000 1.208 176 W CA 1.039 58.343 57.345 -0.067 0.000 1.274 176 W CB -0.246 29.218 29.460 0.006 0.000 1.138 176 W HN 0.042 nan 8.180 nan 0.000 0.515 177 L N 0.332 121.443 121.223 -0.186 0.000 2.127 177 L HA -0.225 4.115 4.340 0.000 0.000 0.211 177 L C 2.178 178.818 176.870 -0.382 0.000 1.089 177 L CA 1.310 55.899 54.840 -0.418 0.000 0.757 177 L CB -0.475 41.340 42.059 -0.406 0.000 0.899 177 L HN 0.074 nan 8.230 nan 0.000 0.434 178 M N -1.304 118.136 119.600 -0.268 0.000 2.633 178 M HA 0.063 4.544 4.480 0.000 0.000 0.226 178 M C 1.183 177.355 176.300 -0.214 0.000 1.137 178 M CA 0.773 55.951 55.300 -0.203 0.000 1.020 178 M CB 0.277 32.797 32.600 -0.133 0.000 1.675 178 M HN 0.426 nan 8.290 nan 0.000 0.500 179 G N 0.031 108.639 108.800 -0.320 0.000 2.231 179 G HA2 -0.174 3.786 3.960 0.000 0.000 0.206 179 G HA3 -0.174 3.786 3.960 0.000 0.000 0.206 179 G C 0.294 175.063 174.900 -0.217 0.000 0.996 179 G CA -0.147 44.785 45.100 -0.281 0.000 0.645 179 G HN 0.573 nan 8.290 nan 0.000 0.498 180 A N 1.104 123.830 122.820 -0.157 0.000 2.906 180 A HA 0.503 4.824 4.320 0.000 0.000 0.289 180 A C 1.335 178.950 177.584 0.050 0.000 1.675 180 A CA 0.964 52.982 52.037 -0.031 0.000 1.372 180 A CB -0.274 18.745 19.000 0.032 0.000 1.091 180 A HN 0.210 nan 8.150 nan 0.000 0.579 181 D N 2.354 122.760 120.400 0.011 0.000 2.220 181 D HA -0.169 4.471 4.640 0.000 0.000 0.198 181 D C 1.805 178.264 176.300 0.264 0.000 1.001 181 D CA 2.119 56.206 54.000 0.144 0.000 0.875 181 D CB 0.022 40.868 40.800 0.077 0.000 0.921 181 D HN 0.613 nan 8.370 nan 0.000 0.454 182 G N -0.696 108.203 108.800 0.166 0.000 3.189 182 G HA2 0.240 4.201 3.960 0.000 0.000 0.225 182 G HA3 0.240 4.201 3.960 0.000 0.000 0.225 182 G C 1.423 176.408 174.900 0.140 0.000 1.159 182 G CA 0.501 45.684 45.100 0.138 0.000 0.763 182 G HN 0.304 nan 8.290 nan 0.000 0.549 183 A N 0.247 123.189 122.820 0.203 0.000 2.015 183 A HA 0.372 4.692 4.320 0.000 0.000 0.219 183 A C 1.312 178.978 177.584 0.136 0.000 1.163 183 A CA 0.676 52.814 52.037 0.168 0.000 0.646 183 A CB -0.119 19.006 19.000 0.207 0.000 0.806 183 A HN 0.399 nan 8.150 nan 0.000 0.448 184 M N -0.509 119.167 119.600 0.127 0.000 2.664 184 M HA 0.380 4.860 4.480 0.000 0.000 0.314 184 M C 0.219 176.510 176.300 -0.015 0.000 1.200 184 M CA -0.572 54.725 55.300 -0.005 0.000 0.916 184 M CB 2.118 34.602 32.600 -0.194 0.000 1.717 184 M HN 0.242 nan 8.290 nan 0.000 0.470 185 S N 0.581 116.260 115.700 -0.036 0.000 2.693 185 S HA 0.601 5.072 4.470 0.000 0.000 0.276 185 S C 0.917 175.489 174.600 -0.048 0.000 1.192 185 S CA -0.177 58.009 58.200 -0.024 0.000 0.994 185 S CB 1.373 64.561 63.200 -0.019 0.000 1.012 185 S HN 0.766 nan 8.310 nan 0.000 0.550 186 A N 1.088 123.892 122.820 -0.027 0.000 1.865 186 A HA -0.128 4.192 4.320 0.000 0.000 0.217 186 A C 1.874 179.428 177.584 -0.050 0.000 1.191 186 A CA 1.946 53.964 52.037 -0.032 0.000 0.623 186 A CB -1.415 17.577 19.000 -0.012 0.000 0.826 186 A HN 0.920 nan 8.150 nan 0.000 0.444 187 D N -0.314 120.063 120.400 -0.039 0.000 2.116 187 D HA -0.170 4.471 4.640 0.000 0.000 0.193 187 D C 1.929 178.195 176.300 -0.056 0.000 0.998 187 D CA 1.700 55.676 54.000 -0.039 0.000 0.836 187 D CB -0.456 40.328 40.800 -0.026 0.000 0.951 187 D HN 0.676 nan 8.370 nan 0.000 0.449 188 E N 0.520 120.684 120.200 -0.060 0.000 2.160 188 E HA -0.169 4.181 4.350 0.000 0.000 0.195 188 E C 2.009 178.526 176.600 -0.139 0.000 0.991 188 E CA 0.814 57.179 56.400 -0.059 0.000 0.810 188 E CB 0.012 29.679 29.700 -0.055 0.000 0.742 188 E HN 0.324 nan 8.360 nan 0.000 0.466 189 K N 0.466 120.743 120.400 -0.205 0.000 2.167 189 K HA 0.025 4.345 4.320 0.000 0.000 0.203 189 K C 2.212 178.671 176.600 -0.236 0.000 1.052 189 K CA 0.789 56.886 56.287 -0.316 0.000 0.956 189 K CB 0.007 32.341 32.500 -0.277 0.000 0.735 189 K HN 0.024 nan 8.250 nan 0.000 0.451 190 A N 1.482 124.216 122.820 -0.144 0.000 1.933 190 A HA -0.087 4.233 4.320 0.000 0.000 0.218 190 A C 2.404 179.914 177.584 -0.125 0.000 1.175 190 A CA 1.862 53.837 52.037 -0.103 0.000 0.628 190 A CB -1.137 17.826 19.000 -0.060 0.000 0.814 190 A HN 0.408 nan 8.150 nan 0.000 0.444 191 G N -0.453 108.269 108.800 -0.130 0.000 2.422 191 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 191 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 191 G C 1.440 176.123 174.900 -0.363 0.000 1.140 191 G CA 1.140 46.173 45.100 -0.110 0.000 0.775 191 G HN 0.466 nan 8.290 nan 0.000 0.545 192 L N 0.593 121.413 121.223 -0.672 0.000 2.027 192 L HA 0.182 4.522 4.340 0.000 0.000 0.206 192 L C 2.582 179.195 176.870 -0.429 0.000 1.074 192 L CA 2.134 56.295 54.840 -1.131 0.000 0.745 192 L CB -0.582 40.889 42.059 -0.979 0.000 0.898 192 L HN 0.134 nan 8.230 nan 0.000 0.433 193 K N -0.269 119.987 120.400 -0.240 0.000 2.026 193 K HA -0.117 4.203 4.320 0.000 0.000 0.208 193 K C 2.030 178.596 176.600 -0.057 0.000 1.048 193 K CA 1.848 58.079 56.287 -0.093 0.000 0.929 193 K CB -0.576 31.887 32.500 -0.062 0.000 0.713 193 K HN 0.413 nan 8.250 nan 0.000 0.439 194 L N -0.446 120.740 121.223 -0.062 0.000 2.017 194 L HA -0.159 4.181 4.340 0.000 0.000 0.208 194 L C 2.293 179.166 176.870 0.004 0.000 1.073 194 L CA 1.446 56.272 54.840 -0.024 0.000 0.745 194 L CB -0.603 41.448 42.059 -0.013 0.000 0.894 194 L HN 0.157 nan 8.230 nan 0.000 0.432 195 F N 1.038 120.894 119.950 -0.156 0.000 2.065 195 F HA -0.287 4.240 4.527 0.000 0.000 0.298 195 F C 2.341 178.120 175.800 -0.036 0.000 1.112 195 F CA 1.712 59.651 58.000 -0.101 0.000 1.212 195 F CB -0.210 38.658 39.000 -0.221 0.000 0.975 195 F HN -0.120 nan 8.300 nan 0.000 0.476 196 I N 0.074 120.699 120.570 0.092 0.000 2.113 196 I HA -0.324 3.846 4.170 0.000 0.000 0.238 196 I C 2.154 178.241 176.117 -0.049 0.000 1.070 196 I CA 1.721 63.048 61.300 0.045 0.000 1.332 196 I CB -0.748 37.317 38.000 0.109 0.000 1.044 196 I HN 0.103 nan 8.210 nan 0.000 0.402 197 D N 0.595 120.976 120.400 -0.032 0.000 2.133 197 D HA -0.162 4.478 4.640 0.000 0.000 0.195 197 D C 2.125 178.386 176.300 -0.065 0.000 0.997 197 D CA 1.713 55.688 54.000 -0.041 0.000 0.840 197 D CB -0.523 40.261 40.800 -0.027 0.000 0.947 197 D HN 0.301 nan 8.370 nan 0.000 0.452 198 T N -1.006 113.498 114.554 -0.084 0.000 3.007 198 T HA 0.162 4.512 4.350 0.000 0.000 0.270 198 T C 1.566 176.188 174.700 -0.131 0.000 1.107 198 T CA 1.217 63.260 62.100 -0.095 0.000 1.118 198 T CB 0.145 68.960 68.868 -0.089 0.000 0.889 198 T HN 0.401 nan 8.240 nan 0.000 0.506 199 G N -0.235 108.464 108.800 -0.169 0.000 2.211 199 G HA2 -0.298 3.662 3.960 0.000 0.000 0.201 199 G HA3 -0.298 3.662 3.960 0.000 0.000 0.201 199 G C 1.258 176.003 174.900 -0.259 0.000 0.997 199 G CA -0.019 44.974 45.100 -0.178 0.000 0.652 199 G HN 0.555 nan 8.290 nan 0.000 0.500 200 C N 1.479 120.526 119.300 -0.421 0.000 2.398 200 C HA 0.218 4.678 4.460 0.000 0.000 0.276 200 C C 3.324 178.028 174.990 -0.478 0.000 1.222 200 C CA 1.767 60.423 59.018 -0.603 0.000 1.746 200 C CB -1.435 25.412 27.740 -1.488 0.000 2.039 200 C HN 1.198 nan 8.230 nan 0.000 0.470 201 A N 0.866 123.390 122.820 -0.494 0.000 2.131 201 A HA 0.134 4.454 4.320 0.000 0.000 0.220 201 A C 2.321 179.886 177.584 -0.031 0.000 1.158 201 A CA 1.838 53.875 52.037 -0.001 0.000 0.665 201 A CB -0.713 18.357 19.000 0.116 0.000 0.795 201 A HN 0.700 nan 8.150 nan 0.000 0.460 202 A N -1.675 121.077 122.820 -0.113 0.000 2.019 202 A HA -0.090 4.230 4.320 0.000 0.000 0.219 202 A C 2.010 179.541 177.584 -0.088 0.000 1.164 202 A CA 1.765 53.747 52.037 -0.092 0.000 0.644 202 A CB -0.666 18.267 19.000 -0.112 0.000 0.805 202 A HN 0.633 nan 8.150 nan 0.000 0.449 203 C N -2.592 116.601 119.300 -0.179 0.000 2.937 203 C HA 0.268 4.728 4.460 0.000 0.000 0.426 203 C C 0.705 175.542 174.990 -0.255 0.000 1.321 203 C CA -0.498 58.347 59.018 -0.288 0.000 2.082 203 C CB -0.555 26.725 27.740 -0.767 0.000 2.834 203 C HN 0.580 nan 8.230 nan 0.000 0.593 204 H N 3.127 122.253 119.070 0.093 0.000 2.565 204 H HA 0.301 4.858 4.556 0.000 0.000 0.231 204 H C -0.502 175.080 175.328 0.424 0.000 1.692 204 H CA 0.235 56.435 56.048 0.253 0.000 1.269 204 H CB -0.143 29.840 29.762 0.368 0.000 1.615 204 H HN 0.687 nan 8.280 nan 0.000 0.554 205 N N -0.387 118.527 118.700 0.358 0.000 3.201 205 N HA 0.581 5.321 4.740 0.000 0.000 0.344 205 N C 0.424 176.117 175.510 0.306 0.000 1.465 205 N CA -0.181 53.097 53.050 0.380 0.000 0.731 205 N CB 1.150 39.679 38.487 0.071 0.000 1.677 205 N HN 0.380 nan 8.380 nan 0.000 0.631 206 G N -0.788 108.157 108.800 0.241 0.000 2.660 206 G HA2 -0.220 3.740 3.960 0.000 0.000 0.247 206 G HA3 -0.220 3.740 3.960 0.000 0.000 0.247 206 G C 0.246 175.292 174.900 0.243 0.000 1.328 206 G CA -0.176 45.029 45.100 0.175 0.000 0.884 206 G HN 0.997 nan 8.290 nan 0.000 0.531 207 I N -0.054 120.585 120.570 0.115 0.000 2.454 207 I HA -0.075 4.095 4.170 0.000 0.000 0.254 207 I C 1.681 177.861 176.117 0.105 0.000 1.156 207 I CA 1.756 63.089 61.300 0.057 0.000 1.433 207 I CB -0.082 37.825 38.000 -0.156 0.000 1.082 207 I HN 0.424 nan 8.210 nan 0.000 0.432 208 N N 1.047 119.828 118.700 0.135 0.000 2.230 208 N HA 0.128 4.869 4.740 0.000 0.000 0.202 208 N C 0.103 175.691 175.510 0.130 0.000 1.119 208 N CA -0.029 53.097 53.050 0.126 0.000 0.851 208 N CB 0.355 38.913 38.487 0.118 0.000 0.990 208 N HN 0.161 nan 8.380 nan 0.000 0.497 209 I N -0.070 120.638 120.570 0.231 0.000 6.833 209 I HA -0.231 3.939 4.170 0.000 0.000 0.126 209 I C 0.750 177.048 176.117 0.302 0.000 1.810 209 I CA 1.026 62.500 61.300 0.290 0.000 2.119 209 I CB -1.820 36.168 38.000 -0.019 0.000 3.512 209 I HN 0.324 nan 8.210 nan 0.000 0.194 210 G N -0.191 108.769 108.800 0.267 0.000 2.347 210 G HA2 0.600 4.560 3.960 0.000 0.000 0.341 210 G HA3 0.600 4.560 3.960 0.000 0.000 0.341 210 G C 0.453 175.399 174.900 0.077 0.000 1.287 210 G CA -0.033 45.194 45.100 0.211 0.000 0.984 210 G HN 1.733 nan 8.290 nan 0.000 0.526 211 G N -1.058 107.734 108.800 -0.013 0.000 2.160 211 G HA2 -0.180 3.781 3.960 0.000 0.000 0.244 211 G HA3 -0.180 3.781 3.960 0.000 0.000 0.244 211 G C 0.638 175.455 174.900 -0.138 0.000 1.022 211 G CA 1.217 46.250 45.100 -0.112 0.000 0.741 211 G HN 1.259 nan 8.290 nan 0.000 0.508 212 N N -0.358 118.265 118.700 -0.129 0.000 2.503 212 N HA 0.257 4.997 4.740 0.000 0.000 0.210 212 N C 1.143 176.533 175.510 -0.199 0.000 1.077 212 N CA 1.091 54.070 53.050 -0.117 0.000 0.855 212 N CB 0.816 39.287 38.487 -0.027 0.000 1.323 212 N HN 0.799 nan 8.380 nan 0.000 0.452 213 G N -0.527 108.131 108.800 -0.236 0.000 2.680 213 G HA2 0.621 4.581 3.960 0.000 0.000 0.290 213 G HA3 0.621 4.581 3.960 0.000 0.000 0.290 213 G C -1.883 172.685 174.900 -0.554 0.000 1.355 213 G CA -0.373 44.513 45.100 -0.356 0.000 0.903 213 G HN -0.053 nan 8.290 nan 0.000 0.474 214 Y N -1.029 119.038 120.300 -0.389 0.000 2.487 214 Y HA 0.723 5.273 4.550 0.000 0.000 0.337 214 Y C -0.727 174.772 175.900 -0.667 0.000 1.076 214 Y CA -0.664 57.272 58.100 -0.272 0.000 1.115 214 Y CB 2.173 40.536 38.460 -0.160 0.000 1.235 214 Y HN 0.473 nan 8.280 nan 0.000 0.468 215 Y N 0.697 121.183 120.300 0.310 0.000 2.562 215 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 215 Y C -2.331 173.715 175.900 0.243 0.000 1.045 215 Y CA -2.965 55.313 58.100 0.296 0.000 1.028 215 Y CB 2.055 40.767 38.460 0.421 0.000 1.297 215 Y HN 0.335 nan 8.280 nan 0.000 0.463 216 P HA 0.098 nan 4.420 nan 0.000 0.249 216 P C -1.109 175.846 177.300 -0.576 0.000 1.686 216 P CA 0.736 63.715 63.100 -0.201 0.000 0.873 216 P CB -0.764 30.739 31.700 -0.330 0.000 1.828 217 F N -0.344 119.788 119.950 0.302 0.000 2.599 217 F HA 0.735 5.262 4.527 0.000 0.000 0.311 217 F C 0.613 176.453 175.800 0.067 0.000 1.076 217 F CA -0.713 57.389 58.000 0.169 0.000 0.937 217 F CB 2.325 41.400 39.000 0.124 0.000 1.282 217 F HN -0.079 nan 8.300 nan 0.000 0.460 218 G N 0.428 109.254 108.800 0.043 0.000 2.733 218 G HA2 0.550 4.510 3.960 0.000 0.000 0.297 218 G HA3 0.550 4.510 3.960 0.000 0.000 0.297 218 G C -2.173 172.601 174.900 -0.211 0.000 1.422 218 G CA -0.761 44.103 45.100 -0.393 0.000 0.942 218 G HN 0.489 nan 8.290 nan 0.000 0.510 219 V N 1.244 121.005 119.914 -0.256 0.000 2.461 219 V HA 0.529 4.649 4.120 0.000 0.000 0.275 219 V C 0.608 176.663 176.094 -0.065 0.000 1.047 219 V CA -0.354 61.768 62.300 -0.296 0.000 0.955 219 V CB 0.943 32.234 31.823 -0.887 0.000 0.988 219 V HN 0.886 nan 8.190 nan 0.000 0.471 220 V N 1.909 121.832 119.914 0.015 0.000 2.769 220 V HA 0.632 4.753 4.120 0.000 0.000 0.312 220 V C -0.258 175.932 176.094 0.161 0.000 1.061 220 V CA -0.997 61.351 62.300 0.080 0.000 0.931 220 V CB 1.852 33.698 31.823 0.038 0.000 1.010 220 V HN 0.865 nan 8.190 nan 0.000 0.433 221 E N 2.296 122.589 120.200 0.155 0.000 2.259 221 E HA 0.262 4.612 4.350 0.000 0.000 0.281 221 E C -0.285 176.247 176.600 -0.113 0.000 1.037 221 E CA -0.492 55.903 56.400 -0.008 0.000 0.854 221 E CB 0.806 30.538 29.700 0.053 0.000 1.051 221 E HN 0.678 nan 8.360 nan 0.000 0.409 222 K N 4.852 125.117 120.400 -0.224 0.000 2.326 222 K HA 0.177 4.497 4.320 0.000 0.000 0.275 222 K C -2.033 174.491 176.600 -0.126 0.000 1.018 222 K CA -1.398 54.804 56.287 -0.141 0.000 0.962 222 K CB 0.565 32.979 32.500 -0.144 0.000 0.953 222 K HN 0.450 nan 8.250 nan 0.000 0.475 235 R N -1.230 119.227 120.500 -0.071 0.000 2.312 235 R HA 0.454 4.794 4.340 0.000 0.000 0.205 235 R C -0.442 175.427 176.300 -0.719 0.000 0.904 235 R CA 0.317 56.189 56.100 -0.380 0.000 1.052 235 R CB 0.015 30.025 30.300 -0.484 0.000 1.014 235 R HN 0.292 nan 8.270 nan 0.000 0.503 236 F N -0.725 119.238 119.950 0.021 0.000 2.620 236 F HA 0.743 5.270 4.527 0.000 0.000 0.320 236 F C -0.278 175.499 175.800 -0.038 0.000 1.069 236 F CA -1.089 56.903 58.000 -0.013 0.000 0.953 236 F CB 2.092 41.085 39.000 -0.012 0.000 1.322 236 F HN -0.163 nan 8.300 nan 0.000 0.479 237 A N 0.215 123.103 122.820 0.113 0.000 2.604 237 A HA 0.689 5.009 4.320 0.000 0.000 0.295 237 A C -1.938 175.634 177.584 -0.020 0.000 1.067 237 A CA -0.742 51.314 52.037 0.032 0.000 0.683 237 A CB 1.228 20.242 19.000 0.024 0.000 1.281 237 A HN 0.493 nan 8.150 nan 0.000 0.407 238 V N 2.786 122.682 119.914 -0.029 0.000 2.405 238 V HA 0.454 4.574 4.120 0.000 0.000 0.264 238 V C 0.560 176.704 176.094 0.085 0.000 1.048 238 V CA 0.589 62.880 62.300 -0.015 0.000 0.966 238 V CB 0.424 32.212 31.823 -0.057 0.000 1.015 238 V HN 1.028 nan 8.190 nan 0.000 0.477 239 T N 2.774 117.399 114.554 0.119 0.000 2.918 239 T HA 0.817 5.167 4.350 0.000 0.000 0.286 239 T C 0.046 174.888 174.700 0.238 0.000 1.026 239 T CA -0.532 61.659 62.100 0.152 0.000 1.031 239 T CB 1.902 70.812 68.868 0.069 0.000 1.046 239 T HN 0.797 nan 8.240 nan 0.000 0.479 240 A N 2.432 125.366 122.820 0.190 0.000 2.386 240 A HA 0.565 4.885 4.320 0.000 0.000 0.248 240 A C 1.082 178.644 177.584 -0.037 0.000 1.082 240 A CA -0.499 51.510 52.037 -0.047 0.000 0.789 240 A CB -0.515 18.443 19.000 -0.070 0.000 1.025 240 A HN 1.141 nan 8.150 nan 0.000 0.490 241 T N -0.536 113.973 114.554 -0.075 0.000 2.802 241 T HA 0.418 4.768 4.350 0.000 0.000 0.305 241 T C 1.477 176.186 174.700 0.015 0.000 1.053 241 T CA -0.032 62.104 62.100 0.059 0.000 1.058 241 T CB 0.749 69.749 68.868 0.220 0.000 0.988 241 T HN 1.285 nan 8.240 nan 0.000 0.539 242 A N 0.464 123.290 122.820 0.010 0.000 1.917 242 A HA -0.052 4.268 4.320 0.000 0.000 0.219 242 A C 1.062 178.644 177.584 -0.004 0.000 1.182 242 A CA 1.664 53.692 52.037 -0.014 0.000 0.633 242 A CB -0.577 18.393 19.000 -0.050 0.000 0.819 242 A HN 0.956 nan 8.150 nan 0.000 0.448 243 D N -2.276 118.138 120.400 0.022 0.000 2.879 243 D HA 0.282 4.923 4.640 0.000 0.000 0.236 243 D C -1.046 175.276 176.300 0.036 0.000 1.171 243 D CA -0.478 53.537 54.000 0.025 0.000 0.868 243 D CB 1.477 42.297 40.800 0.033 0.000 1.598 243 D HN -0.044 nan 8.370 nan 0.000 0.497 244 D N 1.615 122.010 120.400 -0.009 0.000 2.384 244 D HA -0.115 4.525 4.640 0.000 0.000 0.222 244 D C 1.443 177.737 176.300 -0.011 0.000 0.976 244 D CA 0.717 54.697 54.000 -0.034 0.000 0.915 244 D CB 0.310 41.083 40.800 -0.045 0.000 0.896 244 D HN 0.555 nan 8.370 nan 0.000 0.523 245 E N -0.797 119.412 120.200 0.015 0.000 2.112 245 E HA -0.134 4.216 4.350 0.000 0.000 0.190 245 E C 0.146 176.742 176.600 -0.007 0.000 0.979 245 E CA 0.263 56.662 56.400 -0.001 0.000 0.814 245 E CB -0.004 29.704 29.700 0.014 0.000 0.762 245 E HN 0.277 nan 8.360 nan 0.000 0.460 246 Y N 1.439 121.703 120.300 -0.060 0.000 2.402 246 Y HA 0.309 4.859 4.550 0.000 0.000 0.333 246 Y C -0.445 175.431 175.900 -0.040 0.000 1.076 246 Y CA -0.477 57.583 58.100 -0.067 0.000 1.299 246 Y CB 0.726 39.166 38.460 -0.034 0.000 1.197 246 Y HN -0.050 nan 8.280 nan 0.000 0.517 247 V N 3.137 122.763 119.914 -0.480 0.000 3.078 247 V HA 0.622 4.742 4.120 0.000 0.000 0.311 247 V C -1.336 174.621 176.094 -0.229 0.000 1.138 247 V CA -1.366 60.844 62.300 -0.150 0.000 1.007 247 V CB 1.998 33.779 31.823 -0.069 0.000 1.045 247 V HN 0.561 nan 8.190 nan 0.000 0.432 248 F N 1.401 121.478 119.950 0.213 0.000 2.492 248 F HA 0.674 5.201 4.527 0.000 0.000 0.327 248 F C 0.486 176.587 175.800 0.503 0.000 1.079 248 F CA -0.650 57.581 58.000 0.385 0.000 0.967 248 F CB 1.834 41.046 39.000 0.354 0.000 1.169 248 F HN 0.650 nan 8.300 nan 0.000 0.472 249 R N 2.341 123.249 120.500 0.681 0.000 2.389 249 R HA 0.554 4.895 4.340 0.000 0.000 0.295 249 R C -0.825 175.648 176.300 0.288 0.000 1.075 249 R CA -0.359 55.876 56.100 0.225 0.000 1.005 249 R CB 0.935 31.180 30.300 -0.091 0.000 0.987 249 R HN 0.767 nan 8.270 nan 0.000 0.452 250 A N 4.270 127.208 122.820 0.196 0.000 2.671 250 A HA 0.301 4.621 4.320 0.000 0.000 0.306 250 A C 0.603 178.238 177.584 0.085 0.000 1.473 250 A CA -0.066 52.051 52.037 0.134 0.000 1.155 250 A CB -0.033 18.853 19.000 -0.190 0.000 1.123 250 A HN 0.880 nan 8.150 nan 0.000 0.545 251 G N 3.178 112.081 108.800 0.172 0.000 2.614 251 G HA2 0.416 4.376 3.960 0.000 0.000 0.239 251 G HA3 0.416 4.376 3.960 0.000 0.000 0.239 251 G C -2.278 172.712 174.900 0.150 0.000 1.240 251 G CA -0.946 44.166 45.100 0.020 0.000 0.842 251 G HN 0.557 nan 8.290 nan 0.000 0.584 252 P HA 0.074 nan 4.420 nan 0.000 0.271 252 P C 0.587 177.902 177.300 0.025 0.000 1.220 252 P CA -0.039 63.100 63.100 0.066 0.000 0.768 252 P CB 1.122 32.832 31.700 0.016 0.000 0.848 253 L N 1.745 122.964 121.223 -0.007 0.000 2.592 253 L HA 0.165 4.506 4.340 0.000 0.000 0.227 253 L C 1.506 178.267 176.870 -0.182 0.000 1.127 253 L CA -0.028 54.731 54.840 -0.136 0.000 0.884 253 L CB -0.368 41.544 42.059 -0.244 0.000 1.065 253 L HN 0.305 nan 8.230 nan 0.000 0.457 254 R N 1.665 122.095 120.500 -0.116 0.000 2.570 254 R HA 0.005 4.345 4.340 0.000 0.000 0.277 254 R C 0.458 176.707 176.300 -0.085 0.000 1.039 254 R CA 0.014 56.046 56.100 -0.113 0.000 1.065 254 R CB 0.191 30.469 30.300 -0.037 0.000 0.964 254 R HN 0.248 nan 8.270 nan 0.000 0.428 255 N N 1.087 119.729 118.700 -0.097 0.000 2.778 255 N HA -0.287 4.453 4.740 0.000 0.000 0.249 255 N C 0.878 176.364 175.510 -0.041 0.000 1.069 255 N CA 1.109 54.125 53.050 -0.057 0.000 0.831 255 N CB -0.999 37.476 38.487 -0.019 0.000 1.142 255 N HN 0.700 nan 8.380 nan 0.000 0.573 256 I N 0.664 121.186 120.570 -0.080 0.000 2.399 256 I HA -0.281 3.889 4.170 0.000 0.000 0.254 256 I C 2.125 178.266 176.117 0.039 0.000 1.146 256 I CA 1.865 63.146 61.300 -0.032 0.000 1.412 256 I CB -0.083 37.806 38.000 -0.185 0.000 1.076 256 I HN 0.317 nan 8.210 nan 0.000 0.432 257 A N 0.410 123.206 122.820 -0.040 0.000 2.076 257 A HA -0.129 4.191 4.320 0.000 0.000 0.220 257 A C 2.025 179.649 177.584 0.066 0.000 1.160 257 A CA 1.388 53.426 52.037 0.002 0.000 0.653 257 A CB -0.566 18.403 19.000 -0.052 0.000 0.801 257 A HN 0.594 nan 8.150 nan 0.000 0.455 258 L N -1.042 120.213 121.223 0.054 0.000 2.664 258 L HA 0.079 4.419 4.340 0.000 0.000 0.233 258 L C 1.489 178.387 176.870 0.047 0.000 1.113 258 L CA 0.895 55.765 54.840 0.050 0.000 0.896 258 L CB 0.024 42.103 42.059 0.034 0.000 1.163 258 L HN 0.421 nan 8.230 nan 0.000 0.497 259 T N -2.118 112.480 114.554 0.072 0.000 3.264 259 T HA 0.533 4.883 4.350 0.000 0.000 0.257 259 T C 0.578 175.141 174.700 -0.229 0.000 0.976 259 T CA -0.314 61.791 62.100 0.007 0.000 0.908 259 T CB 0.069 68.974 68.868 0.061 0.000 1.082 259 T HN 0.126 nan 8.240 nan 0.000 0.567 260 A N 3.135 125.709 122.820 -0.411 0.000 2.425 260 A HA 0.605 4.925 4.320 0.000 0.000 0.242 260 A C -1.773 175.331 177.584 -0.801 0.000 1.077 260 A CA -1.357 50.056 52.037 -1.041 0.000 0.781 260 A CB 0.109 18.780 19.000 -0.547 0.000 1.020 260 A HN 0.454 nan 8.150 nan 0.000 0.494 261 P HA 0.344 nan 4.420 nan 0.000 0.279 261 P C -1.141 175.392 177.300 -1.278 0.000 1.282 261 P CA 0.066 62.219 63.100 -1.579 0.000 0.788 261 P CB 0.393 30.866 31.700 -2.044 0.000 1.139 262 Y N -2.071 117.911 120.300 -0.529 0.000 2.567 262 Y HA 0.563 5.113 4.550 0.000 0.000 0.333 262 Y C 0.389 176.053 175.900 -0.393 0.000 1.106 262 Y CA -0.420 57.379 58.100 -0.501 0.000 1.157 262 Y CB 0.837 38.845 38.460 -0.753 0.000 1.277 262 Y HN 0.306 nan 8.280 nan 0.000 0.490 263 F N -0.190 119.872 119.950 0.186 0.000 2.183 263 F HA -0.301 4.226 4.527 0.000 0.000 0.318 263 F C 1.612 177.307 175.800 -0.176 0.000 1.287 263 F CA 0.356 58.418 58.000 0.103 0.000 0.912 263 F CB -0.142 38.809 39.000 -0.081 0.000 4.135 263 F HN 0.898 nan 8.300 nan 0.000 0.138 264 H N 0.256 119.014 119.070 -0.519 0.000 2.426 264 H HA -0.160 4.396 4.556 0.000 0.000 0.298 264 H C 1.757 176.807 175.328 -0.463 0.000 1.107 264 H CA 2.040 57.375 56.048 -1.189 0.000 1.298 264 H CB -0.714 28.341 29.762 -1.178 0.000 1.377 264 H HN 0.562 nan 8.280 nan 0.000 0.519 265 S N -0.349 114.762 115.700 -0.981 0.000 2.470 265 S HA 0.172 4.642 4.470 0.000 0.000 0.225 265 S C 1.852 176.270 174.600 -0.303 0.000 1.006 265 S CA 0.546 58.402 58.200 -0.575 0.000 0.934 265 S CB -0.444 62.429 63.200 -0.546 0.000 0.778 265 S HN 0.857 nan 8.310 nan 0.000 0.517 266 G N 1.783 110.407 108.800 -0.292 0.000 2.221 266 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 266 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 266 G C 0.549 175.220 174.900 -0.382 0.000 1.041 266 G CA 0.646 45.537 45.100 -0.349 0.000 0.807 266 G HN 0.569 nan 8.290 nan 0.000 0.502 267 K N -0.833 119.412 120.400 -0.259 0.000 2.356 267 K HA 0.259 4.579 4.320 0.000 0.000 0.195 267 K C 1.320 177.818 176.600 -0.170 0.000 1.037 267 K CA 0.865 57.096 56.287 -0.094 0.000 1.014 267 K CB 0.680 33.251 32.500 0.118 0.000 0.815 267 K HN 0.748 nan 8.250 nan 0.000 0.507 268 V N -1.502 118.164 119.914 -0.413 0.000 2.383 268 V HA 0.222 4.342 4.120 0.000 0.000 0.275 268 V C -0.047 175.918 176.094 -0.214 0.000 1.036 268 V CA -0.764 61.367 62.300 -0.281 0.000 0.889 268 V CB 0.682 32.338 31.823 -0.278 0.000 0.985 268 V HN 0.209 nan 8.190 nan 0.000 0.459 269 W N 1.546 122.829 121.300 -0.028 0.000 2.704 269 W HA 0.294 4.955 4.660 0.000 0.000 0.266 269 W C 0.936 177.501 176.519 0.077 0.000 1.266 269 W CA 0.476 57.786 57.345 -0.057 0.000 1.377 269 W CB 0.232 29.671 29.460 -0.035 0.000 1.082 269 W HN 0.710 nan 8.180 nan 0.000 0.608 270 D N 0.647 121.245 120.400 0.330 0.000 2.277 270 D HA 0.041 4.681 4.640 0.000 0.000 0.249 270 D C 1.051 177.480 176.300 0.216 0.000 1.134 270 D CA -0.099 54.057 54.000 0.260 0.000 0.863 270 D CB 1.421 42.330 40.800 0.181 0.000 1.143 270 D HN -0.106 nan 8.370 nan 0.000 0.458 271 L N 5.255 126.571 121.223 0.155 0.000 2.017 271 L HA -0.088 4.252 4.340 0.000 0.000 0.208 271 L C 2.188 178.955 176.870 -0.173 0.000 1.073 271 L CA 1.626 56.322 54.840 -0.240 0.000 0.745 271 L CB -0.530 41.378 42.059 -0.252 0.000 0.894 271 L HN 0.499 nan 8.230 nan 0.000 0.432 272 R N 0.117 120.585 120.500 -0.054 0.000 2.103 272 R HA -0.259 4.081 4.340 0.000 0.000 0.242 272 R C 2.221 178.527 176.300 0.009 0.000 1.142 272 R CA 2.215 58.301 56.100 -0.024 0.000 0.960 272 R CB -0.504 29.802 30.300 0.010 0.000 0.858 272 R HN 0.709 nan 8.270 nan 0.000 0.439 273 E N -0.544 119.686 120.200 0.050 0.000 2.072 273 E HA -0.118 4.232 4.350 0.000 0.000 0.191 273 E C 1.822 178.491 176.600 0.115 0.000 0.985 273 E CA 1.015 57.478 56.400 0.106 0.000 0.801 273 E CB -0.100 29.698 29.700 0.164 0.000 0.750 273 E HN 0.414 nan 8.360 nan 0.000 0.452 274 A N 0.619 123.454 122.820 0.026 0.000 1.908 274 A HA -0.163 4.157 4.320 0.000 0.000 0.218 274 A C 2.400 180.034 177.584 0.083 0.000 1.181 274 A CA 1.578 53.613 52.037 -0.004 0.000 0.627 274 A CB -0.760 17.915 19.000 -0.541 0.000 0.818 274 A HN 0.234 nan 8.150 nan 0.000 0.445 275 V N -0.528 119.364 119.914 -0.037 0.000 2.343 275 V HA -0.211 3.909 4.120 0.000 0.000 0.247 275 V C 2.820 178.950 176.094 0.060 0.000 1.051 275 V CA 2.315 64.615 62.300 0.000 0.000 1.036 275 V CB -0.740 31.064 31.823 -0.031 0.000 0.654 275 V HN 0.677 nan 8.190 nan 0.000 0.451 276 S N 0.161 115.902 115.700 0.067 0.000 2.348 276 S HA -0.171 4.299 4.470 0.000 0.000 0.221 276 S C 2.136 176.796 174.600 0.099 0.000 1.033 276 S CA 1.910 60.156 58.200 0.077 0.000 1.010 276 S CB -0.342 62.906 63.200 0.080 0.000 0.891 276 S HN 0.559 nan 8.310 nan 0.000 0.442 277 V N -0.069 119.937 119.914 0.153 0.000 2.594 277 V HA -0.058 4.062 4.120 0.000 0.000 0.253 277 V C 2.093 178.236 176.094 0.082 0.000 1.069 277 V CA 2.261 64.644 62.300 0.139 0.000 1.082 277 V CB -0.683 31.252 31.823 0.186 0.000 0.680 277 V HN 0.601 nan 8.190 nan 0.000 0.469 278 M N 0.356 120.030 119.600 0.123 0.000 2.357 278 M HA 0.337 4.817 4.480 0.000 0.000 0.266 278 M C 2.202 178.514 176.300 0.020 0.000 1.095 278 M CA 1.624 56.970 55.300 0.076 0.000 1.156 278 M CB -0.281 32.414 32.600 0.158 0.000 1.365 278 M HN 0.400 nan 8.290 nan 0.000 0.447 279 A N 0.665 123.503 122.820 0.030 0.000 1.858 279 A HA -0.089 4.231 4.320 0.000 0.000 0.216 279 A C 0.973 178.553 177.584 -0.007 0.000 1.190 279 A CA 1.507 53.546 52.037 0.004 0.000 0.617 279 A CB -0.835 18.175 19.000 0.017 0.000 0.827 279 A HN 0.600 nan 8.150 nan 0.000 0.443 280 N N 1.005 119.711 118.700 0.010 0.000 3.178 280 N HA 0.194 4.934 4.740 0.000 0.000 0.300 280 N C -0.319 175.188 175.510 -0.005 0.000 1.242 280 N CA 0.801 53.854 53.050 0.005 0.000 1.192 280 N CB 0.044 38.544 38.487 0.021 0.000 1.463 280 N HN 0.566 nan 8.380 nan 0.000 0.539 281 S N -0.679 115.003 115.700 -0.029 0.000 2.643 281 S HA 0.122 4.592 4.470 0.000 0.000 0.270 281 S C 0.834 175.386 174.600 -0.080 0.000 1.166 281 S CA -0.745 57.425 58.200 -0.050 0.000 0.815 281 S CB 1.369 64.525 63.200 -0.072 0.000 1.139 281 S HN 0.188 nan 8.310 nan 0.000 0.472 282 Q N 0.797 120.537 119.800 -0.099 0.000 2.364 282 Q HA -0.003 4.337 4.340 0.000 0.000 0.209 282 Q C 1.550 177.437 176.000 -0.188 0.000 0.977 282 Q CA 1.310 57.045 55.803 -0.112 0.000 0.885 282 Q CB -0.791 27.901 28.738 -0.077 0.000 0.941 282 Q HN 0.789 nan 8.270 nan 0.000 0.464 283 L N 0.024 121.087 121.223 -0.267 0.000 2.240 283 L HA 0.122 4.462 4.340 0.000 0.000 0.211 283 L C 1.720 178.479 176.870 -0.185 0.000 1.106 283 L CA 0.739 55.398 54.840 -0.301 0.000 0.793 283 L CB -0.424 41.415 42.059 -0.366 0.000 0.927 283 L HN 0.261 nan 8.230 nan 0.000 0.446 284 G N -0.607 108.114 108.800 -0.131 0.000 3.227 284 G HA2 0.699 4.659 3.960 0.000 0.000 0.171 284 G HA3 0.699 4.659 3.960 0.000 0.000 0.171 284 G C -0.726 174.129 174.900 -0.076 0.000 1.463 284 G CA 0.443 45.485 45.100 -0.097 0.000 1.016 284 G HN 0.309 nan 8.290 nan 0.000 0.594 285 A N -2.468 120.321 122.820 -0.053 0.000 2.540 285 A HA 0.640 4.960 4.320 0.000 0.000 0.291 285 A C -0.629 176.940 177.584 -0.024 0.000 1.083 285 A CA -0.363 51.651 52.037 -0.039 0.000 0.650 285 A CB 0.336 19.312 19.000 -0.040 0.000 1.292 285 A HN 0.652 nan 8.150 nan 0.000 0.435 286 T N 1.673 116.216 114.554 -0.018 0.000 2.769 286 T HA 0.494 4.845 4.350 0.000 0.000 0.293 286 T C -0.364 174.331 174.700 -0.008 0.000 0.931 286 T CA 0.719 62.813 62.100 -0.009 0.000 1.139 286 T CB -0.904 67.960 68.868 -0.007 0.000 0.881 286 T HN 0.373 nan 8.240 nan 0.000 0.532 287 L N 3.936 125.157 121.223 -0.003 0.000 2.386 287 L HA 0.504 4.844 4.340 0.000 0.000 0.271 287 L C 0.163 177.036 176.870 0.005 0.000 0.993 287 L CA -1.311 53.530 54.840 0.000 0.000 0.819 287 L CB 1.962 44.023 42.059 0.003 0.000 1.294 287 L HN 0.600 nan 8.230 nan 0.000 0.414 288 D N -0.527 119.876 120.400 0.004 0.000 2.478 288 D HA 0.047 4.687 4.640 0.000 0.000 0.269 288 D C 0.599 176.905 176.300 0.009 0.000 1.232 288 D CA -0.461 53.543 54.000 0.007 0.000 1.059 288 D CB 0.644 41.447 40.800 0.005 0.000 1.104 288 D HN 0.523 nan 8.370 nan 0.000 0.566 289 D N -0.985 119.421 120.400 0.010 0.000 2.106 289 D HA -0.189 4.451 4.640 0.000 0.000 0.191 289 D C 1.748 178.053 176.300 0.008 0.000 0.997 289 D CA 2.235 56.242 54.000 0.012 0.000 0.834 289 D CB -0.489 40.319 40.800 0.012 0.000 0.956 289 D HN 0.464 nan 8.370 nan 0.000 0.448 290 T N 0.307 114.864 114.554 0.005 0.000 2.684 290 T HA -0.183 4.167 4.350 0.000 0.000 0.267 290 T C 2.012 176.712 174.700 0.001 0.000 1.036 290 T CA 1.581 63.682 62.100 0.002 0.000 1.148 290 T CB -0.320 68.547 68.868 -0.000 0.000 0.863 290 T HN 0.342 nan 8.240 nan 0.000 0.436 291 Q N 0.280 120.081 119.800 0.001 0.000 2.061 291 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 291 Q C 2.579 178.584 176.000 0.009 0.000 0.984 291 Q CA 1.305 57.109 55.803 0.002 0.000 0.846 291 Q CB -0.572 28.166 28.738 0.001 0.000 0.902 291 Q HN 0.333 nan 8.270 nan 0.000 0.421 292 V N 1.711 121.632 119.914 0.012 0.000 2.295 292 V HA -0.263 3.857 4.120 0.000 0.000 0.246 292 V C 1.741 177.842 176.094 0.011 0.000 1.049 292 V CA 2.013 64.323 62.300 0.017 0.000 1.024 292 V CB -0.564 31.271 31.823 0.019 0.000 0.648 292 V HN 0.349 nan 8.190 nan 0.000 0.447 293 D N -0.368 120.036 120.400 0.006 0.000 2.158 293 D HA -0.217 4.423 4.640 0.000 0.000 0.197 293 D C 2.335 178.632 176.300 -0.005 0.000 0.995 293 D CA 1.469 55.469 54.000 -0.001 0.000 0.846 293 D CB -0.166 40.633 40.800 -0.001 0.000 0.941 293 D HN 0.578 nan 8.370 nan 0.000 0.456 294 Q N -0.158 119.642 119.800 -0.001 0.000 2.123 294 Q HA -0.019 4.322 4.340 0.000 0.000 0.199 294 Q C 2.532 178.544 176.000 0.020 0.000 0.966 294 Q CA 0.555 56.356 55.803 -0.003 0.000 0.845 294 Q CB 0.154 28.884 28.738 -0.013 0.000 0.907 294 Q HN 0.353 nan 8.270 nan 0.000 0.439 295 I N 0.686 121.279 120.570 0.039 0.000 2.252 295 I HA -0.257 3.913 4.170 0.000 0.000 0.245 295 I C 2.762 178.912 176.117 0.055 0.000 1.102 295 I CA 1.548 62.910 61.300 0.103 0.000 1.385 295 I CB -0.487 37.594 38.000 0.135 0.000 1.064 295 I HN 0.295 nan 8.210 nan 0.000 0.414 296 T N 0.163 114.711 114.554 -0.011 0.000 2.915 296 T HA -0.092 4.258 4.350 0.000 0.000 0.269 296 T C 1.899 176.536 174.700 -0.105 0.000 1.071 296 T CA 1.290 63.340 62.100 -0.084 0.000 1.132 296 T CB -0.097 68.726 68.868 -0.075 0.000 0.878 296 T HN 0.364 nan 8.240 nan 0.000 0.479 297 A N 0.608 123.395 122.820 -0.055 0.000 1.930 297 A HA 0.126 4.446 4.320 0.000 0.000 0.217 297 A C 2.027 179.561 177.584 -0.084 0.000 1.175 297 A CA 1.487 53.488 52.037 -0.061 0.000 0.627 297 A CB -1.074 17.907 19.000 -0.031 0.000 0.815 297 A HN 0.661 nan 8.150 nan 0.000 0.443 298 F N 0.827 120.642 119.950 -0.226 0.000 2.146 298 F HA -0.093 4.434 4.527 0.000 0.000 0.298 298 F C 1.768 177.328 175.800 -0.400 0.000 1.096 298 F CA 1.431 59.231 58.000 -0.332 0.000 1.275 298 F CB -0.482 38.283 39.000 -0.391 0.000 1.008 298 F HN 0.124 nan 8.300 nan 0.000 0.480 299 L N 0.352 121.153 121.223 -0.702 0.000 2.079 299 L HA -0.172 4.169 4.340 0.000 0.000 0.210 299 L C 2.714 179.242 176.870 -0.569 0.000 1.081 299 L CA 1.373 55.723 54.840 -0.817 0.000 0.752 299 L CB -1.626 40.123 42.059 -0.517 0.000 0.896 299 L HN 0.400 nan 8.230 nan 0.000 0.433 300 G N -1.697 106.884 108.800 -0.365 0.000 2.509 300 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 300 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 300 G C 1.509 176.265 174.900 -0.240 0.000 1.124 300 G CA 0.939 45.894 45.100 -0.242 0.000 0.776 300 G HN 0.225 nan 8.290 nan 0.000 0.547 301 T N 0.657 115.010 114.554 -0.335 0.000 3.113 301 T HA 0.132 4.483 4.350 0.000 0.000 0.263 301 T C 1.892 176.448 174.700 -0.241 0.000 1.143 301 T CA 0.203 62.154 62.100 -0.248 0.000 1.090 301 T CB -0.170 68.557 68.868 -0.236 0.000 0.922 301 T HN 0.211 nan 8.240 nan 0.000 0.521 302 L N 0.823 121.823 121.223 -0.370 0.000 2.628 302 L HA 0.196 4.536 4.340 0.000 0.000 0.229 302 L C 0.523 177.304 176.870 -0.148 0.000 1.137 302 L CA 0.004 54.673 54.840 -0.284 0.000 0.909 302 L CB -0.117 41.666 42.059 -0.459 0.000 1.137 302 L HN 0.026 nan 8.230 nan 0.000 0.470 303 T N 0.971 115.454 114.554 -0.118 0.000 2.737 303 T HA 0.437 4.787 4.350 0.000 0.000 0.296 303 T C 0.616 175.297 174.700 -0.031 0.000 0.922 303 T CA -0.246 61.815 62.100 -0.066 0.000 1.079 303 T CB 1.465 70.300 68.868 -0.056 0.000 0.892 303 T HN 0.327 nan 8.240 nan 0.000 0.514 304 G N 1.314 110.105 108.800 -0.016 0.000 2.552 304 G HA2 0.609 4.569 3.960 0.000 0.000 0.324 304 G HA3 0.609 4.569 3.960 0.000 0.000 0.324 304 G C -0.214 174.687 174.900 0.001 0.000 1.217 304 G CA -0.867 44.232 45.100 -0.001 0.000 0.989 304 G HN 0.865 nan 8.290 nan 0.000 0.490 305 E N 0.755 120.957 120.200 0.004 0.000 2.406 305 E HA 0.261 4.612 4.350 0.000 0.000 0.258 305 E C 0.427 177.028 176.600 0.003 0.000 1.043 305 E CA -0.311 56.092 56.400 0.004 0.000 0.929 305 E CB -0.127 29.575 29.700 0.003 0.000 0.969 305 E HN 0.413 nan 8.360 nan 0.000 0.462 306 Q N 2.121 121.926 119.800 0.007 0.000 2.364 306 Q HA 0.230 4.570 4.340 0.000 0.000 0.267 306 Q C -1.957 174.046 176.000 0.005 0.000 0.999 306 Q CA -1.676 54.132 55.803 0.009 0.000 0.886 306 Q CB 0.337 29.088 28.738 0.023 0.000 1.243 306 Q HN 0.476 nan 8.270 nan 0.000 0.415 307 P HA 0.131 nan 4.420 nan 0.000 0.271 307 P C -0.626 176.687 177.300 0.022 0.000 1.216 307 P CA 0.111 63.203 63.100 -0.014 0.000 0.771 307 P CB 0.368 32.031 31.700 -0.062 0.000 0.864 308 E N 2.498 122.711 120.200 0.022 0.000 2.105 308 E HA 0.409 4.759 4.350 0.000 0.000 0.285 308 E C -0.618 176.015 176.600 0.054 0.000 1.055 308 E CA -0.548 55.876 56.400 0.039 0.000 0.843 308 E CB 0.285 30.000 29.700 0.025 0.000 1.067 308 E HN 0.335 nan 8.360 nan 0.000 0.398 309 V N 3.213 123.182 119.914 0.091 0.000 2.448 309 V HA 0.351 4.472 4.120 0.000 0.000 0.295 309 V C 0.213 176.338 176.094 0.052 0.000 1.025 309 V CA -0.968 61.401 62.300 0.116 0.000 0.859 309 V CB 1.827 33.807 31.823 0.263 0.000 0.988 309 V HN 0.674 nan 8.190 nan 0.000 0.431 310 V N 3.894 123.800 119.914 -0.014 0.000 2.530 310 V HA 0.148 4.268 4.120 0.000 0.000 0.282 310 V C 0.339 176.300 176.094 -0.222 0.000 1.048 310 V CA -0.399 61.863 62.300 -0.063 0.000 0.997 310 V CB 0.676 32.465 31.823 -0.055 0.000 0.987 310 V HN 0.925 nan 8.190 nan 0.000 0.477 311 H N 7.843 126.742 119.070 -0.285 0.000 3.026 311 H HA 0.190 4.747 4.556 0.000 0.000 0.289 311 H C -1.956 173.126 175.328 -0.410 0.000 1.022 311 H CA -1.095 54.642 56.048 -0.518 0.000 1.477 311 H CB 0.682 30.284 29.762 -0.267 0.000 1.510 311 H HN 0.511 nan 8.280 nan 0.000 0.535 312 P HA -0.015 nan 4.420 nan 0.000 0.269 312 P C -0.460 176.769 177.300 -0.119 0.000 1.215 312 P CA -0.267 62.619 63.100 -0.357 0.000 0.780 312 P CB 1.103 32.564 31.700 -0.397 0.000 0.898 313 I N 3.029 123.561 120.570 -0.064 0.000 2.291 313 I HA 0.166 4.336 4.170 0.000 0.000 0.292 313 I C 0.914 177.003 176.117 -0.047 0.000 1.064 313 I CA -0.581 60.712 61.300 -0.012 0.000 1.269 313 I CB -0.467 37.518 38.000 -0.026 0.000 1.418 313 I HN 0.241 nan 8.210 nan 0.000 0.485 314 L N 8.698 129.915 121.223 -0.009 0.000 2.456 314 L HA 0.210 4.550 4.340 0.000 0.000 0.272 314 L C -1.584 175.220 176.870 -0.111 0.000 1.189 314 L CA -1.475 53.334 54.840 -0.052 0.000 0.846 314 L CB -0.175 41.916 42.059 0.053 0.000 1.111 314 L HN 0.386 nan 8.230 nan 0.000 0.475 315 P HA 0.076 nan 4.420 nan 0.000 0.269 315 P C -0.495 176.750 177.300 -0.092 0.000 1.209 315 P CA -0.346 62.620 63.100 -0.224 0.000 0.776 315 P CB 0.798 32.234 31.700 -0.439 0.000 0.876 316 V N 3.417 123.305 119.914 -0.042 0.000 2.843 316 V HA 0.071 4.191 4.120 0.000 0.000 0.305 316 V C 1.522 177.633 176.094 0.027 0.000 1.065 316 V CA -0.244 62.056 62.300 -0.000 0.000 1.116 316 V CB -0.166 31.658 31.823 0.002 0.000 0.968 316 V HN 0.676 nan 8.190 nan 0.000 0.487 317 R N 2.873 123.399 120.500 0.043 0.000 2.577 317 R HA 0.622 4.962 4.340 0.000 0.000 0.269 317 R C 0.063 176.390 176.300 0.045 0.000 1.084 317 R CA -0.251 55.885 56.100 0.059 0.000 1.163 317 R CB 0.849 31.184 30.300 0.059 0.000 1.100 317 R HN 0.786 nan 8.270 nan 0.000 0.547 318 S N -0.171 115.558 115.700 0.048 0.000 2.709 318 S HA 0.516 4.987 4.470 0.000 0.000 0.302 318 S C 0.851 175.469 174.600 0.029 0.000 1.127 318 S CA -0.512 57.709 58.200 0.035 0.000 0.905 318 S CB 1.694 64.917 63.200 0.038 0.000 1.151 318 S HN 0.748 nan 8.310 nan 0.000 0.510 319 A N 0.157 122.991 122.820 0.022 0.000 2.076 319 A HA -0.043 4.277 4.320 0.000 0.000 0.220 319 A C 1.853 179.447 177.584 0.016 0.000 1.160 319 A CA 1.560 53.607 52.037 0.017 0.000 0.653 319 A CB -0.960 18.048 19.000 0.013 0.000 0.801 319 A HN 0.721 nan 8.150 nan 0.000 0.455 320 Q N -0.227 119.584 119.800 0.019 0.000 2.425 320 Q HA 0.083 4.423 4.340 0.000 0.000 0.204 320 Q C 0.185 176.196 176.000 0.018 0.000 0.933 320 Q CA 0.504 56.316 55.803 0.015 0.000 0.939 320 Q CB -0.282 28.464 28.738 0.013 0.000 1.044 320 Q HN 0.497 nan 8.270 nan 0.000 0.513 321 T N 3.251 117.823 114.554 0.029 0.000 2.817 321 T HA 0.177 4.527 4.350 0.000 0.000 0.295 321 T C -2.370 172.345 174.700 0.025 0.000 0.958 321 T CA -1.084 61.038 62.100 0.037 0.000 1.157 321 T CB 0.565 69.466 68.868 0.056 0.000 0.898 321 T HN -0.015 nan 8.240 nan 0.000 0.536 322 P HA 0.076 nan 4.420 nan 0.000 0.264 322 P C 0.253 177.562 177.300 0.015 0.000 1.183 322 P CA -0.033 63.072 63.100 0.009 0.000 0.763 322 P CB 0.496 32.196 31.700 -0.000 0.000 0.807 323 R N 3.993 124.499 120.500 0.010 0.000 2.615 323 R HA 0.337 4.678 4.340 0.000 0.000 0.270 323 R C -1.922 174.383 176.300 0.009 0.000 1.081 323 R CA -1.459 54.647 56.100 0.011 0.000 1.154 323 R CB -0.591 29.713 30.300 0.007 0.000 1.063 323 R HN 0.394 nan 8.270 nan 0.000 0.519 324 P HA 0.010 nan 4.420 nan 0.000 0.270 324 P C 0.750 178.050 177.300 -0.000 0.000 1.223 324 P CA 0.261 63.364 63.100 0.005 0.000 0.785 324 P CB 0.477 32.177 31.700 0.000 0.000 0.923 325 E N 0.500 120.700 120.200 -0.001 0.000 1.964 325 E HA 0.069 4.419 4.350 0.000 0.000 0.209 325 E C 0.925 177.522 176.600 -0.004 0.000 0.988 325 E CA 2.461 58.860 56.400 -0.002 0.000 0.875 325 E CB -1.695 28.006 29.700 0.001 0.000 0.813 325 E HN 1.075 nan 8.360 nan 0.000 0.533 326 H N 0.000 119.066 119.070 -0.007 0.000 2.539 326 H HA 0.000 4.556 4.556 0.000 0.000 0.296 326 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 326 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 326 H HN 0.000 nan 8.280 nan 0.000 0.496