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 1zfn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNDRDFMRYS RQILLDDIAL DGQQKLLDSQ VLIIGLGGLG TPAALYLAGA DATA SEQUENCE GVGTLVLADD DDVHLSNLQR QILFTTEDID RPKSQVSQQR LTQLNPDIQL DATA SEQUENCE TALQQRLTGE ALKDAVARAD VVLDCTDNMA TRQEINAACV ALNTPLITAS DATA SEQUENCE AVGFGGQLMV LTPPWEQGCY RCLWXXXXXX XXXXXXAGVV GPVVGVMGTL DATA SEQUENCE QALEAIKLLS GIETPAGELR LFDGKSSQWR SLALRRASGC PVCG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 N N 0.413 119.158 118.700 0.075 0.000 2.671 2 N HA 0.556 5.296 4.740 -0.000 0.000 0.303 2 N C 0.163 175.722 175.510 0.081 0.000 1.277 2 N CA -0.505 52.579 53.050 0.057 0.000 0.933 2 N CB 0.511 39.019 38.487 0.035 0.000 1.190 2 N HN 0.322 nan 8.380 nan 0.000 0.600 3 D N -0.485 119.950 120.400 0.057 0.000 2.133 3 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 3 D C 1.617 177.973 176.300 0.093 0.000 0.997 3 D CA 1.274 55.323 54.000 0.081 0.000 0.840 3 D CB -0.092 40.731 40.800 0.039 0.000 0.947 3 D HN 0.593 nan 8.370 nan 0.000 0.452 4 R N 0.639 121.159 120.500 0.033 0.000 2.070 4 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 4 R C 1.588 177.839 176.300 -0.081 0.000 1.137 4 R CA 1.602 57.690 56.100 -0.020 0.000 0.945 4 R CB 0.040 30.321 30.300 -0.031 0.000 0.845 4 R HN 0.069 nan 8.270 nan 0.000 0.430 5 D N -0.238 120.128 120.400 -0.056 0.000 2.144 5 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 5 D C 1.627 177.868 176.300 -0.099 0.000 0.978 5 D CA 1.023 54.943 54.000 -0.134 0.000 0.833 5 D CB -0.231 40.591 40.800 0.037 0.000 0.961 5 D HN 0.226 nan 8.370 nan 0.000 0.470 6 F N 1.265 121.186 119.950 -0.048 0.000 2.102 6 F HA -0.202 4.325 4.527 0.000 0.000 0.298 6 F C 2.266 178.042 175.800 -0.040 0.000 1.105 6 F CA 1.123 59.119 58.000 -0.007 0.000 1.239 6 F CB -0.222 38.780 39.000 0.003 0.000 0.991 6 F HN -0.194 nan 8.300 nan 0.000 0.474 7 M N 1.134 120.651 119.600 -0.139 0.000 2.086 7 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 7 M C 2.348 178.466 176.300 -0.302 0.000 1.067 7 M CA 2.016 57.187 55.300 -0.215 0.000 1.116 7 M CB -0.746 31.849 32.600 -0.009 0.000 1.348 7 M HN 0.220 nan 8.290 nan 0.000 0.407 8 R N -0.487 119.809 120.500 -0.340 0.000 2.113 8 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 8 R C 1.272 177.305 176.300 -0.445 0.000 1.142 8 R CA 2.357 58.178 56.100 -0.465 0.000 0.953 8 R CB -1.054 28.807 30.300 -0.732 0.000 0.860 8 R HN 0.605 nan 8.270 nan 0.000 0.438 9 Y N 0.746 120.944 120.300 -0.169 0.000 2.524 9 Y HA 0.185 4.735 4.550 -0.000 0.000 0.266 9 Y C 2.089 177.840 175.900 -0.249 0.000 1.180 9 Y CA -0.145 57.856 58.100 -0.164 0.000 1.244 9 Y CB 0.320 38.712 38.460 -0.113 0.000 1.125 9 Y HN 0.247 nan 8.280 nan 0.000 0.524 10 S N 0.565 116.082 115.700 -0.305 0.000 2.380 10 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 10 S C 1.775 176.272 174.600 -0.171 0.000 1.043 10 S CA 1.350 59.302 58.200 -0.413 0.000 1.038 10 S CB -0.283 62.620 63.200 -0.494 0.000 0.872 10 S HN 0.316 nan 8.310 nan 0.000 0.456 11 R N 1.537 121.983 120.500 -0.090 0.000 2.339 11 R HA 0.237 4.577 4.340 -0.000 0.000 0.199 11 R C 2.259 178.546 176.300 -0.022 0.000 1.018 11 R CA 0.933 57.009 56.100 -0.041 0.000 1.036 11 R CB -0.400 29.887 30.300 -0.021 0.000 0.899 11 R HN 0.708 nan 8.270 nan 0.000 0.473 12 Q N -1.353 118.436 119.800 -0.018 0.000 2.481 12 Q HA 0.133 4.473 4.340 -0.000 0.000 0.219 12 Q C 1.361 177.352 176.000 -0.016 0.000 0.920 12 Q CA 0.091 55.885 55.803 -0.015 0.000 0.915 12 Q CB 0.113 28.843 28.738 -0.014 0.000 1.057 12 Q HN 0.099 nan 8.270 nan 0.000 0.581 13 I N 1.446 122.005 120.570 -0.018 0.000 2.315 13 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 13 I C 1.793 177.925 176.117 0.025 0.000 1.125 13 I CA 1.604 62.907 61.300 0.005 0.000 1.392 13 I CB -0.249 37.746 38.000 -0.007 0.000 1.065 13 I HN 0.176 nan 8.210 nan 0.000 0.424 14 L N -0.308 120.922 121.223 0.011 0.000 2.612 14 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 14 L C 0.424 177.304 176.870 0.016 0.000 1.140 14 L CA -0.095 54.765 54.840 0.032 0.000 0.896 14 L CB -0.328 41.752 42.059 0.035 0.000 1.065 14 L HN 0.057 nan 8.230 nan 0.000 0.447 15 L N 0.360 121.585 121.223 0.004 0.000 2.276 15 L HA 0.143 4.483 4.340 -0.000 0.000 0.286 15 L C 1.060 177.928 176.870 -0.003 0.000 1.061 15 L CA -0.442 54.395 54.840 -0.004 0.000 0.807 15 L CB 1.350 43.401 42.059 -0.014 0.000 1.177 15 L HN 0.069 nan 8.230 nan 0.000 0.429 16 D N 1.134 121.532 120.400 -0.003 0.000 2.158 16 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 16 D C 0.959 177.253 176.300 -0.010 0.000 0.995 16 D CA 1.561 55.558 54.000 -0.004 0.000 0.846 16 D CB 0.268 41.065 40.800 -0.005 0.000 0.941 16 D HN 0.581 nan 8.370 nan 0.000 0.456 17 D N -0.290 120.100 120.400 -0.017 0.000 2.355 17 D HA -0.012 4.628 4.640 -0.000 0.000 0.218 17 D C 1.681 177.966 176.300 -0.026 0.000 1.004 17 D CA 0.203 54.190 54.000 -0.023 0.000 0.880 17 D CB 0.797 41.580 40.800 -0.029 0.000 0.911 17 D HN 0.246 nan 8.370 nan 0.000 0.528 18 I N 0.370 120.927 120.570 -0.023 0.000 3.818 18 I HA 0.199 4.369 4.170 -0.000 0.000 0.242 18 I C 1.239 177.345 176.117 -0.018 0.000 1.111 18 I CA 0.321 61.604 61.300 -0.028 0.000 1.576 18 I CB -1.128 36.850 38.000 -0.035 0.000 1.572 18 I HN -0.091 nan 8.210 nan 0.000 0.450 19 A N 1.064 123.880 122.820 -0.007 0.000 6.507 19 A HA -0.278 4.042 4.320 -0.000 0.000 0.242 19 A C 0.893 178.486 177.584 0.015 0.000 2.201 19 A CA 0.796 52.840 52.037 0.012 0.000 0.699 19 A CB -1.573 17.434 19.000 0.013 0.000 0.971 19 A HN 0.390 nan 8.150 nan 0.000 0.369 20 L N -0.186 121.059 121.223 0.037 0.000 2.083 20 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 20 L C 2.088 178.968 176.870 0.017 0.000 1.083 20 L CA 3.028 57.895 54.840 0.045 0.000 0.752 20 L CB -1.018 41.079 42.059 0.064 0.000 0.899 20 L HN 0.702 nan 8.230 nan 0.000 0.433 21 D N -0.576 119.829 120.400 0.009 0.000 2.092 21 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 21 D C 2.049 178.337 176.300 -0.019 0.000 0.994 21 D CA 1.633 55.631 54.000 -0.004 0.000 0.828 21 D CB -0.557 40.240 40.800 -0.005 0.000 0.963 21 D HN 0.509 nan 8.370 nan 0.000 0.450 22 G N 0.583 109.367 108.800 -0.026 0.000 2.404 22 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.215 22 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.215 22 G C 1.664 176.522 174.900 -0.069 0.000 1.174 22 G CA 0.662 45.736 45.100 -0.045 0.000 0.780 22 G HN 0.172 nan 8.290 nan 0.000 0.537 23 Q N 0.425 120.180 119.800 -0.075 0.000 2.135 23 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 23 Q C 2.570 178.506 176.000 -0.108 0.000 0.981 23 Q CA 1.782 57.505 55.803 -0.133 0.000 0.856 23 Q CB -0.356 28.327 28.738 -0.093 0.000 0.902 23 Q HN 0.656 nan 8.270 nan 0.000 0.425 24 Q N -0.532 119.239 119.800 -0.048 0.000 2.079 24 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 24 Q C 2.026 178.002 176.000 -0.039 0.000 0.974 24 Q CA 1.357 57.143 55.803 -0.029 0.000 0.840 24 Q CB -0.023 28.712 28.738 -0.006 0.000 0.898 24 Q HN 0.326 nan 8.270 nan 0.000 0.430 25 K N 0.567 120.940 120.400 -0.044 0.000 2.025 25 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 25 K C 2.149 178.716 176.600 -0.056 0.000 1.049 25 K CA 0.929 57.191 56.287 -0.042 0.000 0.933 25 K CB -0.127 32.349 32.500 -0.040 0.000 0.714 25 K HN 0.135 nan 8.250 nan 0.000 0.438 26 L N 0.964 122.138 121.223 -0.082 0.000 1.990 26 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 26 L C 2.299 179.114 176.870 -0.092 0.000 1.072 26 L CA 1.357 56.137 54.840 -0.101 0.000 0.755 26 L CB -0.585 41.378 42.059 -0.161 0.000 0.889 26 L HN 0.217 nan 8.230 nan 0.000 0.432 27 L N -0.465 120.697 121.223 -0.102 0.000 2.450 27 L HA -0.179 4.161 4.340 -0.000 0.000 0.224 27 L C 1.211 178.063 176.870 -0.029 0.000 1.149 27 L CA 0.646 55.448 54.840 -0.064 0.000 0.816 27 L CB -0.344 41.687 42.059 -0.046 0.000 0.932 27 L HN 0.325 nan 8.230 nan 0.000 0.449 28 D N -1.657 118.726 120.400 -0.030 0.000 2.398 28 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 28 D C 0.613 176.903 176.300 -0.017 0.000 1.094 28 D CA 0.189 54.179 54.000 -0.017 0.000 0.839 28 D CB 0.646 41.438 40.800 -0.014 0.000 0.963 28 D HN 0.086 nan 8.370 nan 0.000 0.506 29 S N 0.286 115.972 115.700 -0.024 0.000 2.693 29 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 29 S C -0.103 174.488 174.600 -0.014 0.000 1.192 29 S CA -0.600 57.588 58.200 -0.021 0.000 0.994 29 S CB 2.444 65.627 63.200 -0.029 0.000 1.012 29 S HN 0.049 nan 8.310 nan 0.000 0.550 30 Q N 1.241 121.036 119.800 -0.009 0.000 2.285 30 Q HA 0.563 4.903 4.340 -0.000 0.000 0.269 30 Q C -2.083 173.917 176.000 -0.000 0.000 1.030 30 Q CA -0.478 55.324 55.803 -0.003 0.000 0.788 30 Q CB 1.488 30.227 28.738 0.002 0.000 1.266 30 Q HN 0.504 nan 8.270 nan 0.000 0.438 31 V N 3.856 123.770 119.914 0.001 0.000 2.555 31 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 31 V C -0.739 175.360 176.094 0.009 0.000 1.038 31 V CA -0.919 61.384 62.300 0.005 0.000 0.887 31 V CB 1.683 33.508 31.823 0.003 0.000 0.991 31 V HN 0.711 nan 8.190 nan 0.000 0.434 32 L N 5.914 127.144 121.223 0.012 0.000 2.265 32 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 32 L C -0.557 176.321 176.870 0.013 0.000 1.033 32 L CA 0.047 54.895 54.840 0.013 0.000 0.814 32 L CB 0.924 42.992 42.059 0.015 0.000 1.203 32 L HN 0.439 nan 8.230 nan 0.000 0.423 33 I N 7.400 127.978 120.570 0.014 0.000 2.361 33 I HA 0.240 4.410 4.170 -0.000 0.000 0.282 33 I C 0.110 176.236 176.117 0.015 0.000 1.075 33 I CA -0.369 60.940 61.300 0.014 0.000 1.205 33 I CB 0.252 38.261 38.000 0.015 0.000 1.406 33 I HN 0.523 nan 8.210 nan 0.000 0.481 34 I N 5.359 125.935 120.570 0.010 0.000 2.406 34 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 34 I C 0.901 177.023 176.117 0.010 0.000 1.101 34 I CA 0.190 61.495 61.300 0.008 0.000 1.334 34 I CB 0.069 38.069 38.000 0.000 0.000 1.421 34 I HN 0.765 nan 8.210 nan 0.000 0.513 35 G N 6.328 115.139 108.800 0.019 0.000 3.355 35 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 35 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 35 G C -0.790 174.134 174.900 0.039 0.000 1.097 35 G CA -1.032 44.084 45.100 0.027 0.000 0.881 35 G HN 0.560 nan 8.290 nan 0.000 0.550 36 L N 3.118 124.381 121.223 0.067 0.000 2.825 36 L HA 0.546 4.886 4.340 -0.000 0.000 0.236 36 L C 1.331 178.274 176.870 0.121 0.000 1.301 36 L CA 0.031 54.924 54.840 0.089 0.000 0.977 36 L CB 0.212 42.362 42.059 0.152 0.000 1.300 36 L HN 0.782 nan 8.230 nan 0.000 0.486 37 G N -0.177 108.665 108.800 0.070 0.000 3.271 37 G HA2 0.352 4.312 3.960 -0.000 0.000 0.174 37 G HA3 0.352 4.312 3.960 -0.000 0.000 0.174 37 G C 1.010 175.920 174.900 0.018 0.000 1.385 37 G CA 0.417 45.563 45.100 0.077 0.000 0.979 37 G HN 0.278 nan 8.290 nan 0.000 0.610 38 G N -0.346 108.466 108.800 0.021 0.000 2.408 38 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 38 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 38 G C 1.678 176.577 174.900 -0.002 0.000 1.150 38 G CA 0.768 45.869 45.100 0.002 0.000 0.776 38 G HN 0.303 nan 8.290 nan 0.000 0.542 39 L N 0.352 121.581 121.223 0.010 0.000 2.013 39 L HA 0.127 4.467 4.340 -0.000 0.000 0.204 39 L C 3.202 180.078 176.870 0.010 0.000 1.081 39 L CA 1.017 55.867 54.840 0.017 0.000 0.751 39 L CB -1.030 41.042 42.059 0.023 0.000 0.901 39 L HN 0.277 nan 8.230 nan 0.000 0.440 40 G N -0.867 107.936 108.800 0.006 0.000 2.475 40 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 40 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 40 G C 1.559 176.440 174.900 -0.031 0.000 1.125 40 G CA 1.448 46.548 45.100 0.000 0.000 0.755 40 G HN 0.258 nan 8.290 nan 0.000 0.565 41 T N 1.574 116.083 114.554 -0.075 0.000 2.569 41 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 41 T C 0.507 175.137 174.700 -0.117 0.000 1.074 41 T CA 1.843 63.841 62.100 -0.169 0.000 1.176 41 T CB -0.728 67.969 68.868 -0.285 0.000 0.863 41 T HN 0.300 nan 8.240 nan 0.000 0.410 42 P HA -0.024 nan 4.420 nan 0.000 0.217 42 P C 1.336 178.702 177.300 0.110 0.000 1.150 42 P CA 1.478 64.590 63.100 0.021 0.000 0.832 42 P CB -0.165 31.604 31.700 0.115 0.000 0.787 43 A N 1.207 124.079 122.820 0.088 0.000 1.851 43 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 43 A C 2.617 180.239 177.584 0.064 0.000 1.195 43 A CA 2.670 54.766 52.037 0.099 0.000 0.622 43 A CB -1.719 17.312 19.000 0.051 0.000 0.831 43 A HN 0.233 nan 8.150 nan 0.000 0.444 44 A N -0.929 121.897 122.820 0.010 0.000 1.917 44 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 44 A C 2.118 179.684 177.584 -0.030 0.000 1.182 44 A CA 1.935 53.968 52.037 -0.007 0.000 0.633 44 A CB -0.683 18.304 19.000 -0.023 0.000 0.819 44 A HN 0.502 nan 8.150 nan 0.000 0.448 45 L N -1.555 119.617 121.223 -0.085 0.000 1.989 45 L HA -0.176 4.165 4.340 -0.000 0.000 0.211 45 L C 2.385 179.138 176.870 -0.196 0.000 1.071 45 L CA 1.968 56.699 54.840 -0.182 0.000 0.749 45 L CB -1.080 40.795 42.059 -0.307 0.000 0.890 45 L HN 0.548 nan 8.230 nan 0.000 0.431 46 Y N -1.502 118.782 120.300 -0.027 0.000 2.293 46 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 46 Y C 2.365 178.253 175.900 -0.019 0.000 1.137 46 Y CA 0.750 58.837 58.100 -0.021 0.000 1.202 46 Y CB -0.097 38.348 38.460 -0.025 0.000 0.990 46 Y HN 0.122 nan 8.280 nan 0.000 0.537 47 L N -1.265 120.025 121.223 0.111 0.000 2.217 47 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 47 L C 2.554 179.440 176.870 0.028 0.000 1.107 47 L CA 0.793 55.665 54.840 0.054 0.000 0.783 47 L CB -0.557 41.522 42.059 0.033 0.000 0.919 47 L HN 0.214 nan 8.230 nan 0.000 0.442 48 A N 0.259 123.091 122.820 0.020 0.000 1.898 48 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 48 A C 2.378 179.991 177.584 0.049 0.000 1.183 48 A CA 1.368 53.418 52.037 0.020 0.000 0.622 48 A CB -1.057 17.942 19.000 -0.001 0.000 0.824 48 A HN 0.388 nan 8.150 nan 0.000 0.444 49 G N -0.404 108.417 108.800 0.034 0.000 2.432 49 G HA2 0.032 3.992 3.960 -0.000 0.000 0.219 49 G HA3 0.032 3.992 3.960 -0.000 0.000 0.219 49 G C 1.610 176.592 174.900 0.138 0.000 1.135 49 G CA 1.251 46.392 45.100 0.068 0.000 0.767 49 G HN 0.779 nan 8.290 nan 0.000 0.550 50 A N -0.215 122.654 122.820 0.082 0.000 2.066 50 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 50 A C 1.932 179.416 177.584 -0.167 0.000 1.157 50 A CA 1.545 53.586 52.037 0.008 0.000 0.670 50 A CB -0.474 18.519 19.000 -0.011 0.000 0.804 50 A HN 1.702 nan 8.150 nan 0.000 0.453 51 G N -1.180 107.572 108.800 -0.079 0.000 2.270 51 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.224 51 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.224 51 G C -0.107 174.686 174.900 -0.178 0.000 1.079 51 G CA -0.096 44.880 45.100 -0.207 0.000 0.807 51 G HN 0.745 nan 8.290 nan 0.000 0.492 52 V N 0.564 120.431 119.914 -0.079 0.000 2.555 52 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 52 V C 2.142 178.216 176.094 -0.033 0.000 1.044 52 V CA 0.983 63.246 62.300 -0.061 0.000 1.026 52 V CB 1.039 32.843 31.823 -0.032 0.000 0.981 52 V HN 0.732 nan 8.190 nan 0.000 0.480 53 G N 4.593 113.372 108.800 -0.034 0.000 2.529 53 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 53 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 53 G C 0.619 175.520 174.900 0.002 0.000 1.177 53 G CA 1.166 46.260 45.100 -0.011 0.000 0.773 53 G HN 0.642 nan 8.290 nan 0.000 0.573 54 T N 0.149 114.703 114.554 -0.001 0.000 2.928 54 T HA 0.577 4.927 4.350 -0.000 0.000 0.296 54 T C -0.857 173.846 174.700 0.005 0.000 1.000 54 T CA -0.488 61.615 62.100 0.005 0.000 0.989 54 T CB 2.111 70.982 68.868 0.005 0.000 1.005 54 T HN 0.021 nan 8.240 nan 0.000 0.442 55 L N 3.162 124.390 121.223 0.008 0.000 2.319 55 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 55 L C -0.528 176.349 176.870 0.011 0.000 1.005 55 L CA -1.119 53.727 54.840 0.009 0.000 0.828 55 L CB 1.816 43.881 42.059 0.010 0.000 1.227 55 L HN 0.388 nan 8.230 nan 0.000 0.415 56 V N 5.629 125.550 119.914 0.011 0.000 2.320 56 V HA 0.247 4.367 4.120 -0.000 0.000 0.265 56 V C 0.299 176.402 176.094 0.015 0.000 1.048 56 V CA -0.294 62.014 62.300 0.013 0.000 0.865 56 V CB 1.023 32.853 31.823 0.012 0.000 1.043 56 V HN 0.511 nan 8.190 nan 0.000 0.474 57 L N 5.122 126.356 121.223 0.018 0.000 2.302 57 L HA 0.648 4.988 4.340 -0.000 0.000 0.285 57 L C 0.622 177.507 176.870 0.025 0.000 1.090 57 L CA -0.126 54.728 54.840 0.024 0.000 0.866 57 L CB 0.679 42.756 42.059 0.030 0.000 1.244 57 L HN 0.639 nan 8.230 nan 0.000 0.435 58 A N 2.731 125.565 122.820 0.023 0.000 2.274 58 A HA 0.656 4.976 4.320 -0.000 0.000 0.309 58 A C -0.721 176.877 177.584 0.024 0.000 1.226 58 A CA -0.238 51.811 52.037 0.020 0.000 0.853 58 A CB 0.784 19.793 19.000 0.014 0.000 1.146 58 A HN 0.631 nan 8.150 nan 0.000 0.518 59 D N 1.313 121.725 120.400 0.021 0.000 2.633 59 D HA 0.175 4.815 4.640 -0.000 0.000 0.198 59 D C -2.036 174.269 176.300 0.007 0.000 1.273 59 D CA -0.272 53.741 54.000 0.021 0.000 0.830 59 D CB 1.399 42.224 40.800 0.041 0.000 1.771 59 D HN 0.382 nan 8.370 nan 0.000 0.547 60 D N 3.144 123.548 120.400 0.006 0.000 2.518 60 D HA 0.393 5.033 4.640 -0.000 0.000 0.230 60 D C -1.130 175.170 176.300 -0.001 0.000 1.138 60 D CA 0.059 54.059 54.000 -0.001 0.000 0.964 60 D CB 0.109 40.911 40.800 0.003 0.000 1.011 60 D HN 0.314 nan 8.370 nan 0.000 0.517 61 D N 1.566 121.953 120.400 -0.021 0.000 2.798 61 D HA 0.111 4.751 4.640 -0.000 0.000 0.265 61 D C -1.459 174.766 176.300 -0.125 0.000 1.223 61 D CA -0.387 53.593 54.000 -0.033 0.000 0.743 61 D CB 1.392 42.195 40.800 0.005 0.000 1.276 61 D HN 0.086 nan 8.370 nan 0.000 0.421 62 D N -0.270 119.998 120.400 -0.221 0.000 2.392 62 D HA 0.482 5.122 4.640 -0.000 0.000 0.246 62 D C 0.022 175.910 176.300 -0.688 0.000 1.013 62 D CA -0.397 53.380 54.000 -0.371 0.000 0.993 62 D CB 1.656 42.293 40.800 -0.271 0.000 1.219 62 D HN 0.009 nan 8.370 nan 0.000 0.538 63 V N 1.330 120.861 119.914 -0.639 0.000 3.096 63 V HA 0.163 4.283 4.120 -0.000 0.000 0.306 63 V C -0.064 175.653 176.094 -0.628 0.000 1.088 63 V CA 0.287 62.203 62.300 -0.640 0.000 1.129 63 V CB 0.431 31.905 31.823 -0.582 0.000 1.014 63 V HN 0.504 nan 8.190 nan 0.000 0.486 64 H N 2.332 121.362 119.070 -0.067 0.000 2.961 64 H HA 0.299 4.855 4.556 -0.000 0.000 0.371 64 H C 0.430 175.757 175.328 -0.002 0.000 1.190 64 H CA -0.954 55.077 56.048 -0.029 0.000 1.138 64 H CB 1.913 31.666 29.762 -0.015 0.000 1.816 64 H HN 0.475 nan 8.280 nan 0.000 0.551 65 L N 2.193 123.495 121.223 0.132 0.000 2.079 65 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 65 L C 2.149 179.066 176.870 0.078 0.000 1.081 65 L CA 2.410 57.297 54.840 0.079 0.000 0.752 65 L CB -0.756 41.334 42.059 0.052 0.000 0.896 65 L HN 0.692 nan 8.230 nan 0.000 0.433 66 S N -1.286 114.465 115.700 0.085 0.000 2.447 66 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 66 S C 1.815 176.464 174.600 0.083 0.000 1.006 66 S CA 0.927 59.165 58.200 0.065 0.000 0.957 66 S CB -0.760 62.467 63.200 0.045 0.000 0.773 66 S HN 0.557 nan 8.310 nan 0.000 0.507 67 N N 2.366 121.141 118.700 0.125 0.000 2.166 67 N HA 0.071 4.811 4.740 -0.000 0.000 0.186 67 N C 1.443 177.032 175.510 0.131 0.000 1.019 67 N CA 1.145 54.282 53.050 0.145 0.000 0.856 67 N CB -0.705 37.895 38.487 0.189 0.000 0.993 67 N HN 0.477 nan 8.380 nan 0.000 0.426 68 L N 1.175 122.469 121.223 0.119 0.000 2.721 68 L HA -0.074 4.266 4.340 -0.000 0.000 0.241 68 L C 2.095 178.998 176.870 0.054 0.000 1.168 68 L CA 0.554 55.451 54.840 0.096 0.000 0.866 68 L CB -0.386 41.721 42.059 0.081 0.000 0.996 68 L HN 0.256 nan 8.230 nan 0.000 0.451 69 Q N 1.589 121.416 119.800 0.045 0.000 2.396 69 Q HA -0.036 4.304 4.340 -0.000 0.000 0.209 69 Q C 1.686 177.691 176.000 0.008 0.000 0.906 69 Q CA 0.518 56.334 55.803 0.022 0.000 0.927 69 Q CB 0.538 29.285 28.738 0.016 0.000 1.069 69 Q HN 0.661 nan 8.270 nan 0.000 0.523 70 R N -1.346 119.161 120.500 0.012 0.000 2.580 70 R HA 0.182 4.522 4.340 -0.000 0.000 0.285 70 R C -0.190 176.095 176.300 -0.025 0.000 0.947 70 R CA -0.192 55.905 56.100 -0.006 0.000 1.102 70 R CB 0.005 30.301 30.300 -0.007 0.000 1.696 70 R HN 0.008 nan 8.270 nan 0.000 0.506 71 Q N 2.623 122.410 119.800 -0.020 0.000 3.006 71 Q HA 0.242 4.582 4.340 -0.000 0.000 0.260 71 Q C 1.245 177.112 176.000 -0.221 0.000 1.356 71 Q CA -0.291 55.441 55.803 -0.120 0.000 1.070 71 Q CB 0.651 29.380 28.738 -0.014 0.000 1.507 71 Q HN 0.431 nan 8.270 nan 0.000 0.568 72 I N -2.380 118.086 120.570 -0.173 0.000 2.597 72 I HA -0.283 3.887 4.170 -0.000 0.000 0.262 72 I C 1.424 177.411 176.117 -0.217 0.000 1.194 72 I CA 0.938 62.148 61.300 -0.151 0.000 1.437 72 I CB -0.172 37.764 38.000 -0.106 0.000 1.096 72 I HN 0.355 nan 8.210 nan 0.000 0.451 73 L N 0.177 121.146 121.223 -0.422 0.000 2.395 73 L HA 0.317 4.657 4.340 -0.000 0.000 0.218 73 L C 0.514 177.232 176.870 -0.255 0.000 1.130 73 L CA 0.927 55.513 54.840 -0.422 0.000 0.826 73 L CB -0.464 41.239 42.059 -0.593 0.000 0.941 73 L HN 0.165 nan 8.230 nan 0.000 0.451 74 F N -1.105 118.829 119.950 -0.026 0.000 2.509 74 F HA 0.552 5.079 4.527 0.000 0.000 0.334 74 F C 0.821 176.608 175.800 -0.021 0.000 1.060 74 F CA -0.809 57.175 58.000 -0.026 0.000 0.997 74 F CB 1.274 40.256 39.000 -0.030 0.000 1.271 74 F HN -0.152 nan 8.300 nan 0.000 0.488 75 T N -4.170 110.506 114.554 0.204 0.000 2.888 75 T HA 0.226 4.576 4.350 -0.000 0.000 0.288 75 T C 0.735 175.476 174.700 0.069 0.000 1.063 75 T CA -0.077 62.082 62.100 0.099 0.000 1.010 75 T CB 1.299 70.203 68.868 0.060 0.000 1.214 75 T HN 0.745 nan 8.240 nan 0.000 0.533 76 T N -1.323 113.256 114.554 0.043 0.000 2.833 76 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 76 T C 1.310 176.014 174.700 0.006 0.000 1.054 76 T CA 1.476 63.590 62.100 0.025 0.000 1.135 76 T CB -0.838 68.043 68.868 0.021 0.000 0.869 76 T HN 0.752 nan 8.240 nan 0.000 0.466 77 E N 1.198 121.402 120.200 0.007 0.000 2.401 77 E HA -0.082 4.268 4.350 -0.000 0.000 0.199 77 E C 1.238 177.824 176.600 -0.023 0.000 1.023 77 E CA 0.958 57.354 56.400 -0.005 0.000 0.859 77 E CB -0.040 29.660 29.700 0.001 0.000 0.780 77 E HN 0.663 nan 8.360 nan 0.000 0.523 78 D N 0.025 120.404 120.400 -0.036 0.000 2.349 78 D HA 0.016 4.656 4.640 -0.000 0.000 0.214 78 D C 1.536 177.751 176.300 -0.142 0.000 1.063 78 D CA -0.081 53.864 54.000 -0.092 0.000 0.847 78 D CB 0.227 40.958 40.800 -0.115 0.000 0.933 78 D HN 0.079 nan 8.370 nan 0.000 0.513 79 I N 1.705 122.219 120.570 -0.092 0.000 2.244 79 I HA -0.306 3.864 4.170 -0.000 0.000 0.252 79 I C 1.382 177.428 176.117 -0.118 0.000 1.062 79 I CA 1.723 62.970 61.300 -0.087 0.000 1.342 79 I CB 0.104 38.089 38.000 -0.026 0.000 1.031 79 I HN -0.065 nan 8.210 nan 0.000 0.433 80 D N -0.987 119.350 120.400 -0.105 0.000 2.469 80 D HA 0.110 4.750 4.640 -0.000 0.000 0.213 80 D C 0.454 176.679 176.300 -0.125 0.000 1.135 80 D CA -0.034 53.906 54.000 -0.101 0.000 0.834 80 D CB 0.512 41.285 40.800 -0.044 0.000 1.009 80 D HN 0.221 nan 8.370 nan 0.000 0.507 81 R N 1.816 122.225 120.500 -0.153 0.000 2.531 81 R HA 0.288 4.628 4.340 -0.000 0.000 0.273 81 R C -2.299 173.881 176.300 -0.199 0.000 1.070 81 R CA -1.385 54.629 56.100 -0.144 0.000 1.112 81 R CB 0.276 30.500 30.300 -0.127 0.000 1.049 81 R HN -0.001 nan 8.270 nan 0.000 0.508 82 P HA 0.046 nan 4.420 nan 0.000 0.269 82 P C -0.252 176.927 177.300 -0.202 0.000 1.215 82 P CA -0.056 62.950 63.100 -0.157 0.000 0.780 82 P CB 0.847 32.494 31.700 -0.089 0.000 0.898 83 K N 1.228 121.500 120.400 -0.213 0.000 2.001 83 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 83 K C 2.310 178.908 176.600 -0.003 0.000 1.048 83 K CA 2.101 58.268 56.287 -0.199 0.000 0.932 83 K CB -0.673 31.776 32.500 -0.086 0.000 0.715 83 K HN 0.562 nan 8.250 nan 0.000 0.437 84 S N 1.196 116.901 115.700 0.009 0.000 2.420 84 S HA -0.296 4.174 4.470 -0.000 0.000 0.237 84 S C 2.116 176.730 174.600 0.023 0.000 1.023 84 S CA 1.602 59.821 58.200 0.031 0.000 0.991 84 S CB -0.257 62.951 63.200 0.014 0.000 0.792 84 S HN 0.361 nan 8.310 nan 0.000 0.488 85 Q N 0.592 120.388 119.800 -0.006 0.000 2.061 85 Q HA -0.021 4.319 4.340 -0.000 0.000 0.195 85 Q C 2.182 178.188 176.000 0.009 0.000 0.967 85 Q CA 1.453 57.252 55.803 -0.007 0.000 0.829 85 Q CB -0.220 28.500 28.738 -0.030 0.000 0.900 85 Q HN 0.495 nan 8.270 nan 0.000 0.450 86 V N 1.103 121.013 119.914 -0.006 0.000 2.287 86 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 86 V C 2.384 178.563 176.094 0.142 0.000 1.053 86 V CA 2.074 64.397 62.300 0.039 0.000 1.027 86 V CB -0.810 30.985 31.823 -0.047 0.000 0.646 86 V HN 0.366 nan 8.190 nan 0.000 0.447 87 S N -0.597 115.238 115.700 0.225 0.000 2.359 87 S HA -0.335 4.135 4.470 -0.000 0.000 0.222 87 S C 2.011 176.659 174.600 0.081 0.000 1.038 87 S CA 1.872 60.183 58.200 0.186 0.000 1.051 87 S CB -0.545 62.759 63.200 0.174 0.000 0.944 87 S HN 0.618 nan 8.310 nan 0.000 0.433 88 Q N 1.091 120.928 119.800 0.062 0.000 2.112 88 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 88 Q C 2.099 178.116 176.000 0.027 0.000 0.987 88 Q CA 1.739 57.563 55.803 0.035 0.000 0.858 88 Q CB -0.290 28.464 28.738 0.027 0.000 0.905 88 Q HN 0.687 nan 8.270 nan 0.000 0.420 89 Q N -0.619 119.200 119.800 0.031 0.000 2.096 89 Q HA -0.122 4.218 4.340 -0.000 0.000 0.197 89 Q C 2.142 178.155 176.000 0.021 0.000 0.964 89 Q CA 1.116 56.931 55.803 0.021 0.000 0.838 89 Q CB -0.128 28.620 28.738 0.018 0.000 0.906 89 Q HN 0.096 nan 8.270 nan 0.000 0.444 90 R N 1.306 121.827 120.500 0.034 0.000 2.115 90 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 90 R C 1.805 178.106 176.300 0.001 0.000 1.100 90 R CA 1.146 57.259 56.100 0.023 0.000 0.980 90 R CB -0.377 29.948 30.300 0.042 0.000 0.875 90 R HN 0.225 nan 8.270 nan 0.000 0.445 91 L N -0.491 120.733 121.223 0.003 0.000 2.179 91 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 91 L C 1.871 178.740 176.870 -0.002 0.000 1.096 91 L CA 1.493 56.327 54.840 -0.009 0.000 0.779 91 L CB -0.435 41.620 42.059 -0.007 0.000 0.922 91 L HN 0.220 nan 8.230 nan 0.000 0.443 92 T N -0.802 113.755 114.554 0.005 0.000 2.833 92 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 92 T C 1.851 176.551 174.700 0.001 0.000 1.054 92 T CA 1.174 63.278 62.100 0.006 0.000 1.135 92 T CB -0.134 68.738 68.868 0.008 0.000 0.869 92 T HN 0.406 nan 8.240 nan 0.000 0.466 93 Q N 0.170 119.968 119.800 -0.002 0.000 2.119 93 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 93 Q C 2.289 178.281 176.000 -0.014 0.000 0.972 93 Q CA 0.860 56.659 55.803 -0.007 0.000 0.847 93 Q CB -0.321 28.412 28.738 -0.007 0.000 0.903 93 Q HN 0.326 nan 8.270 nan 0.000 0.433 94 L N 0.671 121.884 121.223 -0.017 0.000 2.005 94 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 94 L C 0.426 177.287 176.870 -0.015 0.000 1.072 94 L CA 1.558 56.384 54.840 -0.024 0.000 0.744 94 L CB 0.098 42.136 42.059 -0.035 0.000 0.895 94 L HN 0.084 nan 8.230 nan 0.000 0.433 95 N N -1.297 117.403 118.700 -0.001 0.000 2.648 95 N HA 0.268 5.008 4.740 -0.000 0.000 0.261 95 N C -2.311 173.208 175.510 0.016 0.000 1.138 95 N CA -1.540 51.519 53.050 0.014 0.000 0.804 95 N CB 1.516 40.032 38.487 0.050 0.000 1.237 95 N HN -0.025 nan 8.380 nan 0.000 0.532 96 P HA 0.092 nan 4.420 nan 0.000 0.229 96 P C 0.287 177.597 177.300 0.016 0.000 1.160 96 P CA 0.646 63.750 63.100 0.008 0.000 0.777 96 P CB 0.555 32.255 31.700 -0.000 0.000 0.814 97 D N -0.192 120.222 120.400 0.023 0.000 2.347 97 D HA 0.020 4.660 4.640 -0.000 0.000 0.215 97 D C 1.257 177.589 176.300 0.053 0.000 0.976 97 D CA 0.502 54.524 54.000 0.037 0.000 0.884 97 D CB 0.007 40.832 40.800 0.042 0.000 0.915 97 D HN 0.326 nan 8.370 nan 0.000 0.526 98 I N -1.565 119.038 120.570 0.054 0.000 2.924 98 I HA 0.414 4.584 4.170 -0.000 0.000 0.316 98 I C 0.065 176.200 176.117 0.030 0.000 1.014 98 I CA -1.291 60.037 61.300 0.048 0.000 1.106 98 I CB 0.988 39.020 38.000 0.053 0.000 1.311 98 I HN -0.421 nan 8.210 nan 0.000 0.502 99 Q N 2.946 122.760 119.800 0.024 0.000 2.307 99 Q HA 0.500 4.840 4.340 -0.000 0.000 0.259 99 Q C -1.575 174.435 176.000 0.016 0.000 0.998 99 Q CA 0.180 55.994 55.803 0.018 0.000 0.923 99 Q CB 0.741 29.487 28.738 0.015 0.000 1.196 99 Q HN 0.681 nan 8.270 nan 0.000 0.416 100 L N 4.273 125.504 121.223 0.015 0.000 2.353 100 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 100 L C -0.544 176.334 176.870 0.013 0.000 1.003 100 L CA -0.537 54.311 54.840 0.014 0.000 0.862 100 L CB 1.811 43.879 42.059 0.015 0.000 1.221 100 L HN 0.548 nan 8.230 nan 0.000 0.430 101 T N 2.564 117.126 114.554 0.013 0.000 2.733 101 T HA 0.503 4.853 4.350 -0.000 0.000 0.294 101 T C 0.319 175.027 174.700 0.013 0.000 0.956 101 T CA -0.358 61.749 62.100 0.012 0.000 0.987 101 T CB 1.287 70.161 68.868 0.011 0.000 0.920 101 T HN 0.574 nan 8.240 nan 0.000 0.470 102 A N 3.708 126.535 122.820 0.012 0.000 2.309 102 A HA 0.594 4.914 4.320 -0.000 0.000 0.290 102 A C -0.041 177.549 177.584 0.010 0.000 1.206 102 A CA -0.468 51.577 52.037 0.013 0.000 0.850 102 A CB 0.053 19.060 19.000 0.012 0.000 1.118 102 A HN 0.726 nan 8.150 nan 0.000 0.523 103 L N 2.490 123.720 121.223 0.011 0.000 2.709 103 L HA 0.259 4.599 4.340 -0.000 0.000 0.236 103 L C 0.686 177.560 176.870 0.007 0.000 1.266 103 L CA 0.101 54.947 54.840 0.009 0.000 0.987 103 L CB 0.639 42.705 42.059 0.010 0.000 1.306 103 L HN 0.829 nan 8.230 nan 0.000 0.467 104 Q N 3.647 123.449 119.800 0.003 0.000 2.442 104 Q HA 0.139 4.479 4.340 -0.000 0.000 0.244 104 Q C -0.571 175.428 176.000 -0.001 0.000 1.302 104 Q CA 0.488 56.290 55.803 -0.001 0.000 0.889 104 Q CB 0.021 28.754 28.738 -0.008 0.000 1.578 104 Q HN 0.718 nan 8.270 nan 0.000 0.526 105 Q N 1.523 121.324 119.800 0.002 0.000 2.943 105 Q HA 0.265 4.605 4.340 -0.000 0.000 0.305 105 Q C -1.653 174.349 176.000 0.004 0.000 0.873 105 Q CA -1.157 54.648 55.803 0.002 0.000 0.773 105 Q CB 0.650 29.389 28.738 0.002 0.000 1.501 105 Q HN 0.377 nan 8.270 nan 0.000 0.442 106 R N 1.611 122.113 120.500 0.004 0.000 2.204 106 R HA 0.438 4.778 4.340 -0.000 0.000 0.341 106 R C -0.809 175.492 176.300 0.003 0.000 1.035 106 R CA -0.412 55.690 56.100 0.004 0.000 0.887 106 R CB 0.457 30.759 30.300 0.003 0.000 1.114 106 R HN 0.651 nan 8.270 nan 0.000 0.473 107 L N 4.722 125.947 121.223 0.003 0.000 2.513 107 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 107 L C -0.151 176.719 176.870 0.000 0.000 1.187 107 L CA 0.685 55.526 54.840 0.002 0.000 0.895 107 L CB 0.828 42.888 42.059 0.003 0.000 1.147 107 L HN 0.825 nan 8.230 nan 0.000 0.483 108 T N 0.354 114.908 114.554 0.001 0.000 2.762 108 T HA 0.520 4.870 4.350 -0.000 0.000 0.301 108 T C 0.560 175.261 174.700 0.001 0.000 1.299 108 T CA -0.203 61.898 62.100 0.000 0.000 1.005 108 T CB 1.341 70.209 68.868 0.000 0.000 1.377 108 T HN 0.838 nan 8.240 nan 0.000 0.504 109 G N 1.251 110.051 108.800 0.001 0.000 2.686 109 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.359 109 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.359 109 G C 0.960 175.862 174.900 0.003 0.000 1.222 109 G CA 1.344 46.445 45.100 0.002 0.000 0.956 109 G HN 0.762 nan 8.290 nan 0.000 0.565 110 E N 0.716 120.918 120.200 0.004 0.000 2.046 110 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 110 E C 3.095 179.699 176.600 0.006 0.000 0.982 110 E CA 1.568 57.971 56.400 0.005 0.000 0.800 110 E CB -0.972 28.732 29.700 0.005 0.000 0.756 110 E HN 0.727 nan 8.360 nan 0.000 0.449 111 A N 1.569 124.392 122.820 0.005 0.000 1.927 111 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 111 A C 2.280 179.868 177.584 0.007 0.000 1.185 111 A CA 1.749 53.789 52.037 0.006 0.000 0.639 111 A CB -0.744 18.259 19.000 0.004 0.000 0.820 111 A HN 0.250 nan 8.150 nan 0.000 0.451 112 L N -0.324 120.902 121.223 0.006 0.000 2.005 112 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 112 L C 2.304 179.180 176.870 0.010 0.000 1.072 112 L CA 2.404 57.248 54.840 0.007 0.000 0.744 112 L CB -0.536 41.525 42.059 0.004 0.000 0.895 112 L HN 0.368 nan 8.230 nan 0.000 0.433 113 K N -0.462 119.944 120.400 0.010 0.000 2.103 113 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 113 K C 1.788 178.397 176.600 0.016 0.000 1.048 113 K CA 1.612 57.907 56.287 0.014 0.000 0.930 113 K CB -0.371 32.136 32.500 0.011 0.000 0.716 113 K HN 0.457 nan 8.250 nan 0.000 0.444 114 D N 0.646 121.054 120.400 0.013 0.000 2.117 114 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 114 D C 1.904 178.213 176.300 0.014 0.000 0.987 114 D CA 1.282 55.290 54.000 0.013 0.000 0.829 114 D CB -0.041 40.765 40.800 0.010 0.000 0.961 114 D HN 0.216 nan 8.370 nan 0.000 0.460 115 A N 0.951 123.779 122.820 0.014 0.000 1.855 115 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 115 A C 2.584 180.179 177.584 0.019 0.000 1.191 115 A CA 1.028 53.073 52.037 0.014 0.000 0.613 115 A CB -0.861 18.146 19.000 0.012 0.000 0.829 115 A HN 0.108 nan 8.150 nan 0.000 0.442 116 V N 0.118 120.045 119.914 0.022 0.000 2.380 116 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 116 V C 3.035 179.150 176.094 0.034 0.000 1.063 116 V CA 2.069 64.387 62.300 0.030 0.000 1.055 116 V CB -1.267 30.577 31.823 0.035 0.000 0.657 116 V HN 0.635 nan 8.190 nan 0.000 0.455 117 A N -0.010 122.828 122.820 0.030 0.000 1.858 117 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 117 A C 2.235 179.834 177.584 0.025 0.000 1.190 117 A CA 1.614 53.669 52.037 0.030 0.000 0.617 117 A CB -0.504 18.512 19.000 0.026 0.000 0.827 117 A HN 0.504 nan 8.150 nan 0.000 0.443 118 R N -0.331 120.180 120.500 0.020 0.000 2.343 118 R HA 0.254 4.594 4.340 -0.000 0.000 0.202 118 R C 0.240 176.549 176.300 0.015 0.000 1.023 118 R CA 0.261 56.370 56.100 0.015 0.000 1.084 118 R CB -0.393 29.915 30.300 0.013 0.000 0.956 118 R HN 0.487 nan 8.270 nan 0.000 0.478 119 A N -0.097 122.734 122.820 0.018 0.000 2.356 119 A HA 0.282 4.602 4.320 -0.000 0.000 0.323 119 A C -0.148 177.445 177.584 0.016 0.000 1.119 119 A CA -0.864 51.182 52.037 0.016 0.000 0.790 119 A CB 1.232 20.244 19.000 0.019 0.000 1.273 119 A HN -0.003 nan 8.150 nan 0.000 0.452 120 D N -0.244 120.160 120.400 0.008 0.000 2.216 120 D HA 0.151 4.791 4.640 -0.000 0.000 0.208 120 D C 0.008 176.310 176.300 0.003 0.000 0.960 120 D CA 1.477 55.478 54.000 0.002 0.000 0.861 120 D CB 0.510 41.305 40.800 -0.007 0.000 0.985 120 D HN 0.218 nan 8.370 nan 0.000 0.493 121 V N 0.993 120.911 119.914 0.007 0.000 2.932 121 V HA 0.285 4.405 4.120 -0.000 0.000 0.307 121 V C -0.520 175.586 176.094 0.020 0.000 1.147 121 V CA -0.852 61.455 62.300 0.011 0.000 0.951 121 V CB 3.057 34.880 31.823 0.000 0.000 1.031 121 V HN -0.258 nan 8.190 nan 0.000 0.426 122 V N 5.068 125.001 119.914 0.031 0.000 2.459 122 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 122 V C -0.427 175.682 176.094 0.025 0.000 1.029 122 V CA -0.584 61.733 62.300 0.029 0.000 0.874 122 V CB 1.846 33.692 31.823 0.039 0.000 0.985 122 V HN 0.620 nan 8.190 nan 0.000 0.438 123 L N 3.615 124.848 121.223 0.017 0.000 2.294 123 L HA 0.446 4.786 4.340 -0.000 0.000 0.283 123 L C -0.417 176.456 176.870 0.004 0.000 1.015 123 L CA -0.472 54.376 54.840 0.013 0.000 0.831 123 L CB 1.591 43.658 42.059 0.015 0.000 1.217 123 L HN 0.709 nan 8.230 nan 0.000 0.420 124 D N 2.533 122.928 120.400 -0.008 0.000 2.352 124 D HA 0.131 4.771 4.640 -0.000 0.000 0.245 124 D C 0.160 176.447 176.300 -0.021 0.000 1.224 124 D CA -0.211 53.771 54.000 -0.030 0.000 0.879 124 D CB 0.850 41.605 40.800 -0.075 0.000 1.057 124 D HN 0.452 nan 8.370 nan 0.000 0.491 125 C N 3.406 122.699 119.300 -0.010 0.000 3.115 125 C HA 0.257 4.717 4.460 -0.000 0.000 0.277 125 C C 0.644 175.634 174.990 -0.000 0.000 1.460 125 C CA -0.273 58.745 59.018 0.001 0.000 1.789 125 C CB -1.501 26.245 27.740 0.011 0.000 2.674 125 C HN 0.746 nan 8.230 nan 0.000 0.582 126 T N -2.227 112.319 114.554 -0.014 0.000 2.889 126 T HA 0.318 4.668 4.350 -0.000 0.000 0.291 126 T C -0.535 174.152 174.700 -0.022 0.000 0.995 126 T CA 0.123 62.216 62.100 -0.013 0.000 1.092 126 T CB 1.409 70.264 68.868 -0.022 0.000 0.954 126 T HN 0.159 nan 8.240 nan 0.000 0.506 127 D N 2.472 122.864 120.400 -0.013 0.000 2.540 127 D HA 0.272 4.912 4.640 -0.000 0.000 0.251 127 D C -0.553 175.730 176.300 -0.028 0.000 1.159 127 D CA -0.203 53.786 54.000 -0.019 0.000 0.974 127 D CB 0.084 40.881 40.800 -0.006 0.000 0.996 127 D HN 0.697 nan 8.370 nan 0.000 0.512 128 N N 2.019 120.694 118.700 -0.043 0.000 2.655 128 N HA 0.014 4.754 4.740 -0.000 0.000 0.277 128 N C 0.551 176.025 175.510 -0.059 0.000 1.177 128 N CA -0.432 52.591 53.050 -0.044 0.000 0.882 128 N CB 1.084 39.553 38.487 -0.029 0.000 1.481 128 N HN -0.069 nan 8.380 nan 0.000 0.547 129 M N 3.897 123.454 119.600 -0.071 0.000 2.192 129 M HA -0.045 4.435 4.480 -0.000 0.000 0.259 129 M C 1.440 177.728 176.300 -0.021 0.000 1.071 129 M CA 2.497 57.757 55.300 -0.067 0.000 1.082 129 M CB -0.400 32.123 32.600 -0.127 0.000 1.373 129 M HN 0.675 nan 8.290 nan 0.000 0.408 130 A N -1.397 121.407 122.820 -0.025 0.000 1.854 130 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 130 A C 2.193 179.770 177.584 -0.012 0.000 1.192 130 A CA 2.105 54.137 52.037 -0.009 0.000 0.611 130 A CB -1.347 17.646 19.000 -0.011 0.000 0.832 130 A HN 0.537 nan 8.150 nan 0.000 0.442 131 T N -0.008 114.531 114.554 -0.026 0.000 2.635 131 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 131 T C 2.057 176.726 174.700 -0.051 0.000 1.040 131 T CA 1.806 63.886 62.100 -0.032 0.000 1.156 131 T CB -0.311 68.538 68.868 -0.033 0.000 0.863 131 T HN 0.501 nan 8.240 nan 0.000 0.430 132 R N 0.739 121.184 120.500 -0.092 0.000 2.097 132 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 132 R C 2.803 179.031 176.300 -0.120 0.000 1.135 132 R CA 1.470 57.456 56.100 -0.189 0.000 0.934 132 R CB -0.340 29.732 30.300 -0.380 0.000 0.846 132 R HN 0.373 nan 8.270 nan 0.000 0.431 133 Q N 0.345 120.148 119.800 0.006 0.000 2.197 133 Q HA -0.237 4.103 4.340 -0.000 0.000 0.207 133 Q C 1.927 177.949 176.000 0.035 0.000 0.984 133 Q CA 1.561 57.426 55.803 0.104 0.000 0.869 133 Q CB -0.124 28.690 28.738 0.126 0.000 0.906 133 Q HN 0.525 nan 8.270 nan 0.000 0.426 134 E N 0.235 120.438 120.200 0.004 0.000 2.051 134 E HA -0.101 4.249 4.350 -0.000 0.000 0.189 134 E C 2.115 178.706 176.600 -0.014 0.000 0.979 134 E CA 0.410 56.808 56.400 -0.004 0.000 0.803 134 E CB -0.019 29.678 29.700 -0.006 0.000 0.761 134 E HN 0.282 nan 8.360 nan 0.000 0.451 135 I N 1.479 122.033 120.570 -0.027 0.000 2.151 135 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 135 I C 2.508 178.610 176.117 -0.024 0.000 1.080 135 I CA 1.604 62.887 61.300 -0.027 0.000 1.339 135 I CB -0.576 37.395 38.000 -0.047 0.000 1.039 135 I HN 0.258 nan 8.210 nan 0.000 0.409 136 N N 1.074 119.751 118.700 -0.038 0.000 2.061 136 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 136 N C 1.807 177.274 175.510 -0.072 0.000 1.030 136 N CA 1.945 54.975 53.050 -0.034 0.000 0.856 136 N CB -0.131 38.370 38.487 0.022 0.000 1.023 136 N HN 0.359 nan 8.380 nan 0.000 0.424 137 A N 0.058 122.848 122.820 -0.049 0.000 1.933 137 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 137 A C 2.347 179.899 177.584 -0.055 0.000 1.175 137 A CA 1.867 53.864 52.037 -0.065 0.000 0.628 137 A CB -1.243 17.737 19.000 -0.033 0.000 0.814 137 A HN 0.493 nan 8.150 nan 0.000 0.444 138 A N -0.986 121.820 122.820 -0.023 0.000 1.877 138 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 138 A C 2.326 179.923 177.584 0.022 0.000 1.186 138 A CA 1.660 53.697 52.037 0.000 0.000 0.620 138 A CB -1.295 17.710 19.000 0.009 0.000 0.822 138 A HN 0.588 nan 8.150 nan 0.000 0.443 139 C N -1.207 118.113 119.300 0.034 0.000 2.429 139 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 139 C C 2.774 177.861 174.990 0.162 0.000 1.262 139 C CA 1.122 60.216 59.018 0.125 0.000 1.733 139 C CB -1.176 26.669 27.740 0.176 0.000 2.010 139 C HN 0.457 nan 8.230 nan 0.000 0.483 140 V N 1.236 121.065 119.914 -0.141 0.000 2.427 140 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 140 V C 2.675 178.724 176.094 -0.074 0.000 1.051 140 V CA 2.051 64.096 62.300 -0.426 0.000 1.048 140 V CB -1.258 30.098 31.823 -0.778 0.000 0.666 140 V HN 0.590 nan 8.190 nan 0.000 0.456 141 A N 0.146 122.939 122.820 -0.046 0.000 1.865 141 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 141 A C 1.884 179.509 177.584 0.068 0.000 1.191 141 A CA 1.647 53.687 52.037 0.005 0.000 0.623 141 A CB -0.521 18.477 19.000 -0.004 0.000 0.826 141 A HN 0.528 nan 8.150 nan 0.000 0.444 142 L N -0.055 121.221 121.223 0.089 0.000 2.737 142 L HA 0.110 4.450 4.340 -0.000 0.000 0.236 142 L C -0.205 176.756 176.870 0.152 0.000 1.219 142 L CA -0.341 54.559 54.840 0.100 0.000 1.021 142 L CB -0.719 41.384 42.059 0.074 0.000 1.291 142 L HN 0.357 nan 8.230 nan 0.000 0.470 143 N N 1.024 119.877 118.700 0.254 0.000 2.702 143 N HA -0.159 4.581 4.740 -0.000 0.000 0.255 143 N C -0.105 175.529 175.510 0.207 0.000 0.983 143 N CA 1.068 54.319 53.050 0.336 0.000 0.768 143 N CB -0.910 37.698 38.487 0.202 0.000 0.918 143 N HN 0.305 nan 8.380 nan 0.000 0.540 144 T N 1.192 115.901 114.554 0.259 0.000 2.770 144 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 144 T C -2.280 172.527 174.700 0.178 0.000 0.988 144 T CA -1.195 60.993 62.100 0.148 0.000 0.957 144 T CB 2.138 71.074 68.868 0.114 0.000 0.930 144 T HN -0.076 nan 8.240 nan 0.000 0.443 145 P HA 0.143 nan 4.420 nan 0.000 0.265 145 P C -1.025 176.337 177.300 0.104 0.000 1.187 145 P CA -0.402 62.704 63.100 0.011 0.000 0.766 145 P CB 0.404 32.071 31.700 -0.055 0.000 0.820 146 L N 4.793 126.108 121.223 0.154 0.000 2.381 146 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 146 L C -1.399 175.529 176.870 0.097 0.000 0.988 146 L CA -0.343 54.576 54.840 0.132 0.000 0.824 146 L CB 1.274 43.436 42.059 0.172 0.000 1.263 146 L HN 0.144 nan 8.230 nan 0.000 0.410 147 I N 4.207 124.812 120.570 0.058 0.000 2.354 147 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 147 I C 0.172 176.310 176.117 0.036 0.000 1.007 147 I CA -0.162 61.167 61.300 0.049 0.000 1.167 147 I CB 1.061 39.080 38.000 0.031 0.000 1.320 147 I HN 0.654 nan 8.210 nan 0.000 0.458 148 T N 5.061 119.641 114.554 0.042 0.000 2.885 148 T HA 0.905 5.255 4.350 -0.000 0.000 0.285 148 T C -0.741 173.989 174.700 0.050 0.000 1.019 148 T CA -0.370 61.735 62.100 0.009 0.000 1.010 148 T CB 1.759 70.582 68.868 -0.075 0.000 1.022 148 T HN 0.763 nan 8.240 nan 0.000 0.466 149 A N 2.515 125.358 122.820 0.038 0.000 2.572 149 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 149 A C -0.608 177.010 177.584 0.057 0.000 1.072 149 A CA -0.711 51.369 52.037 0.073 0.000 0.691 149 A CB 1.781 20.826 19.000 0.076 0.000 1.291 149 A HN 0.816 nan 8.150 nan 0.000 0.404 150 S N -0.657 115.092 115.700 0.082 0.000 2.715 150 S HA 0.958 5.428 4.470 -0.000 0.000 0.307 150 S C -0.506 174.133 174.600 0.064 0.000 1.119 150 S CA -0.032 58.205 58.200 0.061 0.000 0.937 150 S CB 1.921 65.165 63.200 0.072 0.000 1.150 150 S HN 2.207 nan 8.310 nan 0.000 0.521 151 A N 1.036 123.883 122.820 0.045 0.000 2.458 151 A HA 0.563 4.883 4.320 -0.000 0.000 0.304 151 A C -1.651 175.945 177.584 0.019 0.000 1.026 151 A CA -0.458 51.603 52.037 0.040 0.000 1.021 151 A CB 0.294 19.318 19.000 0.041 0.000 1.479 151 A HN 0.563 nan 8.150 nan 0.000 0.385 152 V N 2.364 122.289 119.914 0.018 0.000 2.577 152 V HA 0.811 4.931 4.120 -0.000 0.000 0.303 152 V C 1.144 177.249 176.094 0.018 0.000 1.042 152 V CA 0.551 62.859 62.300 0.013 0.000 0.872 152 V CB 0.926 32.760 31.823 0.018 0.000 0.998 152 V HN 2.599 nan 8.190 nan 0.000 0.423 153 G N 4.103 112.909 108.800 0.011 0.000 2.602 153 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.310 153 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.310 153 G C 0.271 175.168 174.900 -0.006 0.000 1.183 153 G CA 1.270 46.401 45.100 0.052 0.000 0.979 153 G HN 0.674 nan 8.290 nan 0.000 0.545 154 F N 3.424 123.326 119.950 -0.081 0.000 2.678 154 F HA 0.488 5.015 4.527 -0.000 0.000 0.305 154 F C 1.693 177.360 175.800 -0.221 0.000 1.090 154 F CA 0.532 58.451 58.000 -0.135 0.000 1.272 154 F CB 0.868 39.773 39.000 -0.158 0.000 1.060 154 F HN 0.610 nan 8.300 nan 0.000 0.576 155 G N -0.357 108.440 108.800 -0.005 0.000 2.417 155 G HA2 0.558 4.518 3.960 -0.000 0.000 0.334 155 G HA3 0.558 4.518 3.960 -0.000 0.000 0.334 155 G C -0.517 174.377 174.900 -0.011 0.000 1.150 155 G CA -0.530 44.521 45.100 -0.081 0.000 0.923 155 G HN 0.214 nan 8.290 nan 0.000 0.485 156 G N -0.863 107.946 108.800 0.016 0.000 2.569 156 G HA2 0.648 4.608 3.960 -0.000 0.000 0.300 156 G HA3 0.648 4.608 3.960 -0.000 0.000 0.300 156 G C -1.272 173.695 174.900 0.112 0.000 1.269 156 G CA -0.489 44.672 45.100 0.100 0.000 0.959 156 G HN 0.643 nan 8.290 nan 0.000 0.478 157 Q N -0.697 119.189 119.800 0.144 0.000 2.309 157 Q HA 0.585 4.925 4.340 -0.000 0.000 0.273 157 Q C -2.155 173.960 176.000 0.191 0.000 1.040 157 Q CA -0.751 55.159 55.803 0.179 0.000 0.834 157 Q CB 2.890 31.741 28.738 0.188 0.000 1.345 157 Q HN 0.482 nan 8.270 nan 0.000 0.414 158 L N 3.059 124.411 121.223 0.215 0.000 2.472 158 L HA 0.679 5.019 4.340 -0.000 0.000 0.260 158 L C -1.950 175.027 176.870 0.177 0.000 0.963 158 L CA -0.145 54.807 54.840 0.187 0.000 0.829 158 L CB 2.323 44.497 42.059 0.193 0.000 1.348 158 L HN 0.826 nan 8.230 nan 0.000 0.408 159 M N 3.974 123.667 119.600 0.155 0.000 2.484 159 M HA 0.634 5.114 4.480 -0.000 0.000 0.289 159 M C -1.563 174.809 176.300 0.119 0.000 1.206 159 M CA -0.836 54.556 55.300 0.153 0.000 0.892 159 M CB 2.664 35.390 32.600 0.210 0.000 1.712 159 M HN 0.275 nan 8.290 nan 0.000 0.462 160 V N 4.304 124.281 119.914 0.105 0.000 2.409 160 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 160 V C -0.887 175.267 176.094 0.100 0.000 1.017 160 V CA -0.545 61.801 62.300 0.078 0.000 0.841 160 V CB 1.608 33.452 31.823 0.035 0.000 1.003 160 V HN 0.653 nan 8.190 nan 0.000 0.426 161 L N 5.237 126.549 121.223 0.148 0.000 2.298 161 L HA 0.744 5.084 4.340 -0.000 0.000 0.284 161 L C 0.271 177.157 176.870 0.027 0.000 1.013 161 L CA -0.325 54.659 54.840 0.240 0.000 0.824 161 L CB 1.900 44.257 42.059 0.497 0.000 1.221 161 L HN 0.717 nan 8.230 nan 0.000 0.418 162 T N -0.758 113.626 114.554 -0.284 0.000 2.887 162 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 162 T C -2.098 171.807 174.700 -1.325 0.000 1.021 162 T CA -2.094 59.615 62.100 -0.651 0.000 1.000 162 T CB 2.320 70.989 68.868 -0.331 0.000 1.034 162 T HN 0.192 nan 8.240 nan 0.000 0.467 163 P HA -0.246 nan 4.420 nan 0.000 0.236 163 P C -1.325 175.320 177.300 -1.092 0.000 1.128 163 P CA 2.218 64.555 63.100 -1.272 0.000 0.971 163 P CB -0.987 30.421 31.700 -0.487 0.000 0.766 164 P HA -0.149 nan 4.420 nan 0.000 0.222 164 P C -0.065 177.179 177.300 -0.094 0.000 1.147 164 P CA 1.315 64.262 63.100 -0.256 0.000 0.790 164 P CB -0.543 31.068 31.700 -0.148 0.000 0.780 165 W N -0.706 120.604 121.300 0.017 0.000 4.551 165 W HA -0.193 4.467 4.660 0.000 0.000 0.343 165 W C 1.280 177.810 176.519 0.018 0.000 1.269 165 W CA 0.395 57.753 57.345 0.022 0.000 0.799 165 W CB -2.994 26.480 29.460 0.024 0.000 2.352 165 W HN 0.136 nan 8.180 nan 0.000 1.462 166 E N 0.989 121.277 120.200 0.147 0.000 2.171 166 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 166 E C 1.964 178.623 176.600 0.100 0.000 0.997 166 E CA 1.796 58.255 56.400 0.098 0.000 0.810 166 E CB 0.060 29.784 29.700 0.041 0.000 0.738 166 E HN 0.377 nan 8.360 nan 0.000 0.467 167 Q N -0.267 119.604 119.800 0.117 0.000 2.206 167 Q HA 0.275 4.615 4.340 -0.000 0.000 0.265 167 Q C 0.613 176.685 176.000 0.119 0.000 0.866 167 Q CA 0.358 56.217 55.803 0.095 0.000 1.073 167 Q CB 0.768 29.551 28.738 0.075 0.000 1.165 167 Q HN 0.258 nan 8.270 nan 0.000 0.465 168 G N 1.269 110.163 108.800 0.157 0.000 2.796 168 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.226 168 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.226 168 G C 0.132 175.142 174.900 0.183 0.000 1.381 168 G CA -0.429 44.750 45.100 0.132 0.000 0.867 168 G HN 0.729 nan 8.290 nan 0.000 0.552 169 C N -3.263 116.083 119.300 0.076 0.000 2.924 169 C HA 0.815 5.275 4.460 -0.000 0.000 0.399 169 C C 1.588 176.666 174.990 0.146 0.000 1.795 169 C CA -0.008 59.055 59.018 0.075 0.000 1.685 169 C CB 0.520 28.151 27.740 -0.182 0.000 2.218 169 C HN 1.131 nan 8.230 nan 0.000 0.474 170 Y N 0.930 121.255 120.300 0.042 0.000 2.293 170 Y HA 0.061 4.611 4.550 -0.000 0.000 0.291 170 Y C 2.838 178.807 175.900 0.115 0.000 1.137 170 Y CA 1.880 60.048 58.100 0.114 0.000 1.202 170 Y CB -0.315 38.216 38.460 0.119 0.000 0.990 170 Y HN 0.588 nan 8.280 nan 0.000 0.537 171 R N -1.708 118.868 120.500 0.126 0.000 2.148 171 R HA -0.152 4.188 4.340 -0.000 0.000 0.227 171 R C 2.194 178.488 176.300 -0.010 0.000 1.103 171 R CA 1.269 57.399 56.100 0.050 0.000 0.983 171 R CB -0.656 29.660 30.300 0.027 0.000 0.874 171 R HN 0.348 nan 8.270 nan 0.000 0.451 172 C N 0.188 119.475 119.300 -0.021 0.000 2.450 172 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 172 C C 2.393 177.317 174.990 -0.111 0.000 1.335 172 C CA 0.079 59.069 59.018 -0.047 0.000 1.749 172 C CB -0.696 27.031 27.740 -0.022 0.000 1.963 172 C HN 0.422 nan 8.230 nan 0.000 0.501 173 L N -1.265 119.862 121.223 -0.159 0.000 2.049 173 L HA 0.215 4.555 4.340 -0.000 0.000 0.203 173 L C 1.004 177.573 176.870 -0.500 0.000 1.074 173 L CA 1.682 56.312 54.840 -0.349 0.000 0.749 173 L CB -0.331 41.504 42.059 -0.373 0.000 0.907 173 L HN 0.382 nan 8.230 nan 0.000 0.439 188 G N -1.448 107.360 108.800 0.014 0.000 2.509 188 G HA2 0.625 4.585 3.960 -0.000 0.000 0.269 188 G HA3 0.625 4.585 3.960 -0.000 0.000 0.269 188 G C -0.721 174.173 174.900 -0.010 0.000 1.416 188 G CA 0.199 45.301 45.100 0.004 0.000 1.052 188 G HN 1.687 nan 8.290 nan 0.000 0.542 189 V N -1.209 118.682 119.914 -0.038 0.000 3.023 189 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 189 V C -0.456 175.551 176.094 -0.145 0.000 1.324 189 V CA -0.851 61.400 62.300 -0.081 0.000 0.979 189 V CB 1.433 33.227 31.823 -0.048 0.000 1.093 189 V HN 0.619 nan 8.190 nan 0.000 0.434 190 V N 2.516 122.266 119.914 -0.273 0.000 2.498 190 V HA 0.456 4.576 4.120 -0.000 0.000 0.279 190 V C 1.672 177.658 176.094 -0.179 0.000 1.048 190 V CA 0.826 62.925 62.300 -0.336 0.000 0.967 190 V CB 0.875 32.282 31.823 -0.694 0.000 0.988 190 V HN 1.108 nan 8.190 nan 0.000 0.473 191 G N 5.676 114.409 108.800 -0.113 0.000 2.586 191 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 191 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 191 G C -0.396 174.483 174.900 -0.036 0.000 1.216 191 G CA 1.356 46.422 45.100 -0.056 0.000 0.786 191 G HN 0.719 nan 8.290 nan 0.000 0.583 192 P HA -0.084 nan 4.420 nan 0.000 0.217 192 P C 2.108 179.437 177.300 0.048 0.000 1.151 192 P CA 1.124 64.233 63.100 0.015 0.000 0.849 192 P CB -0.152 31.561 31.700 0.022 0.000 0.787 193 V N -0.738 119.187 119.914 0.018 0.000 2.490 193 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 193 V C 2.323 178.469 176.094 0.086 0.000 1.061 193 V CA 1.813 64.171 62.300 0.097 0.000 1.064 193 V CB -1.075 30.736 31.823 -0.021 0.000 0.670 193 V HN 0.005 nan 8.190 nan 0.000 0.461 194 V N 0.522 120.454 119.914 0.029 0.000 2.488 194 V HA 0.017 4.137 4.120 -0.000 0.000 0.246 194 V C 2.631 178.751 176.094 0.044 0.000 1.046 194 V CA 1.631 63.952 62.300 0.035 0.000 1.053 194 V CB -1.521 30.310 31.823 0.012 0.000 0.679 194 V HN 0.512 nan 8.190 nan 0.000 0.458 195 G N 0.604 109.427 108.800 0.038 0.000 2.459 195 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 195 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 195 G C 1.688 176.618 174.900 0.051 0.000 1.183 195 G CA 1.360 46.489 45.100 0.047 0.000 0.776 195 G HN 0.326 nan 8.290 nan 0.000 0.552 196 V N 1.254 121.197 119.914 0.049 0.000 2.282 196 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 196 V C 3.029 179.149 176.094 0.043 0.000 1.057 196 V CA 2.131 64.446 62.300 0.024 0.000 1.032 196 V CB -0.371 31.445 31.823 -0.012 0.000 0.645 196 V HN 0.300 nan 8.190 nan 0.000 0.447 197 M N 0.013 119.659 119.600 0.077 0.000 2.117 197 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 197 M C 2.280 178.618 176.300 0.062 0.000 1.065 197 M CA 2.115 57.472 55.300 0.096 0.000 1.114 197 M CB -1.958 30.704 32.600 0.105 0.000 1.361 197 M HN 0.446 nan 8.290 nan 0.000 0.408 198 G N -0.309 108.522 108.800 0.052 0.000 2.414 198 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 198 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 198 G C 1.518 176.443 174.900 0.042 0.000 1.188 198 G CA 1.390 46.519 45.100 0.048 0.000 0.783 198 G HN 0.411 nan 8.290 nan 0.000 0.537 199 T N 1.425 115.997 114.554 0.029 0.000 2.759 199 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 199 T C 2.383 177.015 174.700 -0.114 0.000 1.042 199 T CA 0.866 62.925 62.100 -0.069 0.000 1.140 199 T CB -0.181 68.579 68.868 -0.181 0.000 0.864 199 T HN 0.118 nan 8.240 nan 0.000 0.455 200 L N 0.587 121.774 121.223 -0.061 0.000 2.141 200 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 200 L C 2.884 179.733 176.870 -0.035 0.000 1.094 200 L CA 1.184 55.987 54.840 -0.062 0.000 0.763 200 L CB -0.489 41.558 42.059 -0.019 0.000 0.908 200 L HN 0.324 nan 8.230 nan 0.000 0.437 201 Q N -0.429 119.370 119.800 -0.001 0.000 2.170 201 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 201 Q C 2.399 178.397 176.000 -0.004 0.000 0.976 201 Q CA 1.507 57.315 55.803 0.009 0.000 0.858 201 Q CB -0.219 28.534 28.738 0.025 0.000 0.907 201 Q HN 0.574 nan 8.270 nan 0.000 0.433 202 A N 1.022 123.837 122.820 -0.008 0.000 1.898 202 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 202 A C 2.066 179.625 177.584 -0.041 0.000 1.181 202 A CA 1.041 53.075 52.037 -0.004 0.000 0.620 202 A CB -0.605 18.416 19.000 0.036 0.000 0.819 202 A HN 0.342 nan 8.150 nan 0.000 0.442 203 L N -0.054 121.120 121.223 -0.083 0.000 2.042 203 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 203 L C 2.132 178.960 176.870 -0.069 0.000 1.076 203 L CA 2.434 57.217 54.840 -0.096 0.000 0.749 203 L CB -0.581 41.400 42.059 -0.129 0.000 0.893 203 L HN 0.352 nan 8.230 nan 0.000 0.432 204 E N 0.062 120.229 120.200 -0.055 0.000 2.106 204 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 204 E C 2.245 178.824 176.600 -0.034 0.000 0.984 204 E CA 1.294 57.668 56.400 -0.043 0.000 0.806 204 E CB -0.605 29.079 29.700 -0.026 0.000 0.750 204 E HN 0.648 nan 8.360 nan 0.000 0.458 205 A N 1.059 123.864 122.820 -0.026 0.000 1.930 205 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 205 A C 2.344 179.909 177.584 -0.031 0.000 1.175 205 A CA 0.995 53.020 52.037 -0.022 0.000 0.627 205 A CB -0.570 18.424 19.000 -0.010 0.000 0.815 205 A HN 0.162 nan 8.150 nan 0.000 0.443 206 I N -0.631 119.917 120.570 -0.037 0.000 2.163 206 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 206 I C 2.432 178.519 176.117 -0.049 0.000 1.081 206 I CA 1.614 62.887 61.300 -0.045 0.000 1.353 206 I CB -0.270 37.701 38.000 -0.048 0.000 1.054 206 I HN 0.251 nan 8.210 nan 0.000 0.407 207 K N 0.204 120.574 120.400 -0.051 0.000 2.152 207 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 207 K C 1.987 178.559 176.600 -0.048 0.000 1.048 207 K CA 1.237 57.493 56.287 -0.051 0.000 0.933 207 K CB -0.152 32.315 32.500 -0.056 0.000 0.721 207 K HN 0.112 nan 8.250 nan 0.000 0.447 208 L N 0.659 121.855 121.223 -0.045 0.000 2.044 208 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 208 L C 1.849 178.693 176.870 -0.044 0.000 1.075 208 L CA 1.447 56.260 54.840 -0.045 0.000 0.747 208 L CB -0.236 41.797 42.059 -0.042 0.000 0.903 208 L HN 0.121 nan 8.230 nan 0.000 0.435 209 L N -1.141 120.057 121.223 -0.042 0.000 2.201 209 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 209 L C 2.126 178.969 176.870 -0.044 0.000 1.105 209 L CA 1.239 56.055 54.840 -0.041 0.000 0.775 209 L CB -0.561 41.473 42.059 -0.041 0.000 0.913 209 L HN 0.422 nan 8.230 nan 0.000 0.440 210 S N -1.074 114.598 115.700 -0.046 0.000 2.556 210 S HA 0.222 4.692 4.470 -0.000 0.000 0.216 210 S C 1.401 175.977 174.600 -0.040 0.000 0.970 210 S CA 0.250 58.423 58.200 -0.045 0.000 0.912 210 S CB 0.546 63.716 63.200 -0.050 0.000 0.790 210 S HN 0.481 nan 8.310 nan 0.000 0.504 211 G N 1.416 110.191 108.800 -0.041 0.000 2.147 211 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 211 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 211 G C -0.064 174.812 174.900 -0.039 0.000 1.005 211 G CA 0.185 45.262 45.100 -0.039 0.000 0.713 211 G HN 0.626 nan 8.290 nan 0.000 0.515 212 I N 1.012 121.557 120.570 -0.042 0.000 2.441 212 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 212 I C 0.783 176.874 176.117 -0.043 0.000 1.049 212 I CA -0.420 60.855 61.300 -0.042 0.000 1.381 212 I CB 0.669 38.642 38.000 -0.045 0.000 1.409 212 I HN 0.186 nan 8.210 nan 0.000 0.523 213 E N 5.178 125.354 120.200 -0.040 0.000 2.366 213 E HA 0.206 4.556 4.350 -0.000 0.000 0.266 213 E C -0.750 175.824 176.600 -0.043 0.000 1.015 213 E CA 0.199 56.575 56.400 -0.040 0.000 0.906 213 E CB 0.473 30.151 29.700 -0.035 0.000 0.979 213 E HN 0.512 nan 8.360 nan 0.000 0.443 214 T N 3.417 117.945 114.554 -0.043 0.000 2.993 214 T HA 0.309 4.659 4.350 -0.000 0.000 0.312 214 T C -2.424 172.253 174.700 -0.038 0.000 1.115 214 T CA -1.405 60.668 62.100 -0.045 0.000 1.027 214 T CB 1.403 70.241 68.868 -0.050 0.000 1.116 214 T HN 0.245 nan 8.240 nan 0.000 0.464 215 P HA 0.443 nan 4.420 nan 0.000 0.266 215 P C -0.051 177.240 177.300 -0.016 0.000 1.195 215 P CA -0.170 62.916 63.100 -0.023 0.000 0.768 215 P CB 0.572 32.258 31.700 -0.023 0.000 0.838 216 A N 2.111 124.927 122.820 -0.006 0.000 2.150 216 A HA 0.326 4.646 4.320 -0.000 0.000 0.191 216 A C 1.572 179.175 177.584 0.032 0.000 1.591 216 A CA 0.535 52.577 52.037 0.007 0.000 1.142 216 A CB -0.454 18.538 19.000 -0.013 0.000 1.326 216 A HN 0.565 nan 8.150 nan 0.000 0.470 217 G N 1.472 110.289 108.800 0.028 0.000 3.352 217 G HA2 0.388 4.348 3.960 -0.000 0.000 0.236 217 G HA3 0.388 4.348 3.960 -0.000 0.000 0.236 217 G C 0.002 174.932 174.900 0.050 0.000 1.324 217 G CA 0.503 45.630 45.100 0.046 0.000 1.404 217 G HN 0.701 nan 8.290 nan 0.000 0.542 218 E N -1.005 119.230 120.200 0.060 0.000 2.413 218 E HA 0.446 4.796 4.350 -0.000 0.000 0.277 218 E C -1.646 175.009 176.600 0.092 0.000 0.958 218 E CA -1.280 55.159 56.400 0.065 0.000 0.779 218 E CB 1.582 31.313 29.700 0.053 0.000 1.278 218 E HN -0.014 nan 8.360 nan 0.000 0.456 219 L N 1.716 122.997 121.223 0.096 0.000 2.270 219 L HA 0.348 4.688 4.340 -0.000 0.000 0.286 219 L C -0.570 176.392 176.870 0.153 0.000 1.059 219 L CA -0.137 54.780 54.840 0.130 0.000 0.839 219 L CB 0.232 42.356 42.059 0.109 0.000 1.221 219 L HN 0.469 nan 8.230 nan 0.000 0.431 220 R N 5.881 126.496 120.500 0.191 0.000 2.234 220 R HA 0.503 4.843 4.340 -0.000 0.000 0.324 220 R C -1.026 175.469 176.300 0.325 0.000 1.054 220 R CA -0.381 55.884 56.100 0.276 0.000 0.912 220 R CB 0.594 31.067 30.300 0.289 0.000 1.030 220 R HN 0.626 nan 8.270 nan 0.000 0.455 221 L N 3.637 125.043 121.223 0.304 0.000 2.331 221 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 221 L C -0.605 176.321 176.870 0.093 0.000 1.022 221 L CA -0.914 54.038 54.840 0.188 0.000 0.812 221 L CB 1.082 43.212 42.059 0.119 0.000 1.257 221 L HN 0.411 nan 8.230 nan 0.000 0.435 222 F N 1.832 121.559 119.950 -0.372 0.000 2.540 222 F HA 0.458 4.985 4.527 -0.000 0.000 0.317 222 F C -0.962 174.565 175.800 -0.455 0.000 1.104 222 F CA -1.065 56.413 58.000 -0.871 0.000 0.913 222 F CB 1.737 39.864 39.000 -1.455 0.000 1.170 222 F HN 0.375 nan 8.300 nan 0.000 0.450 223 D N 3.459 123.253 120.400 -1.010 0.000 2.454 223 D HA 0.290 4.930 4.640 -0.000 0.000 0.247 223 D C 0.850 176.458 176.300 -1.153 0.000 1.129 223 D CA -0.209 53.316 54.000 -0.791 0.000 0.877 223 D CB 1.496 42.071 40.800 -0.376 0.000 1.082 223 D HN 0.788 nan 8.370 nan 0.000 0.537 224 G N 3.330 111.418 108.800 -1.188 0.000 2.679 224 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 224 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 224 G C 1.240 176.081 174.900 -0.098 0.000 1.137 224 G CA 0.358 45.026 45.100 -0.720 0.000 0.787 224 G HN 0.445 nan 8.290 nan 0.000 0.534 225 K N 0.867 121.167 120.400 -0.166 0.000 2.078 225 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 225 K C 2.738 179.233 176.600 -0.174 0.000 1.043 225 K CA 1.308 57.441 56.287 -0.256 0.000 0.960 225 K CB -0.055 32.133 32.500 -0.520 0.000 0.761 225 K HN 0.341 nan 8.250 nan 0.000 0.448 226 S N -0.203 115.388 115.700 -0.182 0.000 2.461 226 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 226 S C 0.535 175.100 174.600 -0.059 0.000 1.005 226 S CA 0.477 58.611 58.200 -0.110 0.000 0.942 226 S CB 0.039 63.177 63.200 -0.104 0.000 0.776 226 S HN 0.237 nan 8.310 nan 0.000 0.514 227 S N 1.455 117.096 115.700 -0.098 0.000 3.884 227 S HA -0.115 4.355 4.470 -0.000 0.000 0.374 227 S C -0.423 174.266 174.600 0.147 0.000 0.971 227 S CA 0.732 58.961 58.200 0.048 0.000 1.152 227 S CB -1.807 61.468 63.200 0.125 0.000 0.877 227 S HN 1.016 nan 8.310 nan 0.000 0.491 228 Q N -1.298 118.538 119.800 0.059 0.000 2.418 228 Q HA 0.749 5.089 4.340 -0.000 0.000 0.282 228 Q C -1.123 174.962 176.000 0.141 0.000 1.044 228 Q CA -1.179 54.736 55.803 0.187 0.000 0.813 228 Q CB 1.028 29.835 28.738 0.116 0.000 1.428 228 Q HN 0.279 nan 8.270 nan 0.000 0.402 229 W N 0.781 122.200 121.300 0.198 0.000 2.497 229 W HA 0.723 5.383 4.660 0.000 0.000 0.359 229 W C 0.154 176.739 176.519 0.110 0.000 1.131 229 W CA -0.570 56.891 57.345 0.193 0.000 1.280 229 W CB 1.589 31.140 29.460 0.153 0.000 1.319 229 W HN 0.617 nan 8.180 nan 0.000 0.626 230 R N 0.328 121.035 120.500 0.344 0.000 2.817 230 R HA 0.756 5.096 4.340 -0.000 0.000 0.268 230 R C -1.272 175.150 176.300 0.204 0.000 1.027 230 R CA -0.626 55.596 56.100 0.204 0.000 0.928 230 R CB 2.146 32.520 30.300 0.124 0.000 1.228 230 R HN 0.490 nan 8.270 nan 0.000 0.469 231 S N 1.096 116.876 115.700 0.134 0.000 2.536 231 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 231 S C -1.505 173.138 174.600 0.073 0.000 1.134 231 S CA -0.666 57.603 58.200 0.114 0.000 0.897 231 S CB 1.437 64.695 63.200 0.096 0.000 1.094 231 S HN 0.374 nan 8.310 nan 0.000 0.473 232 L N 2.138 123.398 121.223 0.062 0.000 2.362 232 L HA 0.731 5.071 4.340 -0.000 0.000 0.275 232 L C 0.190 177.074 176.870 0.024 0.000 0.998 232 L CA -1.065 53.793 54.840 0.031 0.000 0.820 232 L CB 1.658 43.724 42.059 0.013 0.000 1.270 232 L HN 0.745 nan 8.230 nan 0.000 0.415 233 A N 4.593 127.419 122.820 0.011 0.000 2.450 233 A HA 0.521 4.841 4.320 -0.000 0.000 0.255 233 A C -0.204 177.379 177.584 -0.001 0.000 1.096 233 A CA -0.140 51.902 52.037 0.009 0.000 0.778 233 A CB 0.083 19.086 19.000 0.004 0.000 1.031 233 A HN 0.650 nan 8.150 nan 0.000 0.494 234 L N 2.342 123.572 121.223 0.011 0.000 2.360 234 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 234 L C 0.298 177.172 176.870 0.008 0.000 1.057 234 L CA -0.804 54.039 54.840 0.005 0.000 0.803 234 L CB 1.446 43.528 42.059 0.037 0.000 1.207 234 L HN 0.990 nan 8.230 nan 0.000 0.445 235 R N 0.658 121.155 120.500 -0.005 0.000 2.548 235 R HA 0.445 4.785 4.340 -0.000 0.000 0.280 235 R C -1.070 175.232 176.300 0.004 0.000 1.061 235 R CA -0.997 55.104 56.100 0.002 0.000 0.915 235 R CB 0.928 31.222 30.300 -0.011 0.000 1.210 235 R HN 0.595 nan 8.270 nan 0.000 0.442 236 R N 2.045 122.560 120.500 0.024 0.000 2.590 236 R HA 0.554 4.894 4.340 -0.000 0.000 0.274 236 R C -0.483 175.818 176.300 0.003 0.000 1.061 236 R CA -0.102 56.013 56.100 0.025 0.000 1.081 236 R CB 0.653 30.983 30.300 0.050 0.000 0.984 236 R HN 0.695 nan 8.270 nan 0.000 0.448 237 A N 3.230 126.044 122.820 -0.009 0.000 2.409 237 A HA 0.188 4.508 4.320 -0.000 0.000 0.267 237 A C -0.083 177.495 177.584 -0.010 0.000 1.127 237 A CA -0.583 51.443 52.037 -0.018 0.000 0.795 237 A CB 0.364 19.347 19.000 -0.028 0.000 1.061 237 A HN 0.816 nan 8.150 nan 0.000 0.502 238 S N 1.885 117.580 115.700 -0.009 0.000 2.670 238 S HA 0.388 4.858 4.470 -0.000 0.000 0.308 238 S C 0.957 175.554 174.600 -0.006 0.000 1.232 238 S CA 0.791 58.989 58.200 -0.005 0.000 1.126 238 S CB -0.387 62.809 63.200 -0.006 0.000 0.897 238 S HN 2.195 nan 8.310 nan 0.000 0.508 239 G N 1.974 110.772 108.800 -0.004 0.000 2.883 239 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 239 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 239 G C -0.185 174.708 174.900 -0.010 0.000 0.908 239 G CA -0.284 44.813 45.100 -0.006 0.000 0.978 239 G HN 1.085 nan 8.290 nan 0.000 0.365 240 C N 4.925 124.216 119.300 -0.014 0.000 2.712 240 C HA 0.833 5.293 4.460 -0.000 0.000 0.308 240 C C -0.671 174.303 174.990 -0.026 0.000 1.201 240 C CA -1.530 57.475 59.018 -0.021 0.000 1.554 240 C CB 1.243 28.967 27.740 -0.027 0.000 2.117 240 C HN 0.565 nan 8.230 nan 0.000 0.480 241 P HA -0.079 nan 4.420 nan 0.000 0.229 241 P C 0.843 178.118 177.300 -0.041 0.000 1.150 241 P CA 1.602 64.687 63.100 -0.024 0.000 0.765 241 P CB 0.024 31.715 31.700 -0.015 0.000 0.783 242 V N -4.483 115.393 119.914 -0.064 0.000 4.775 242 V HA 0.100 4.220 4.120 -0.000 0.000 0.152 242 V C 0.532 176.554 176.094 -0.121 0.000 1.073 242 V CA -0.005 62.231 62.300 -0.107 0.000 1.342 242 V CB -0.986 30.741 31.823 -0.159 0.000 1.910 242 V HN 0.014 nan 8.190 nan 0.000 0.522 243 C N 3.368 122.571 119.300 -0.161 0.000 2.698 243 C HA 0.671 5.131 4.460 -0.000 0.000 0.394 243 C C 0.893 175.862 174.990 -0.036 0.000 1.358 243 C CA -0.194 58.753 59.018 -0.117 0.000 1.428 243 C CB -2.409 25.277 27.740 -0.091 0.000 2.259 243 C HN 0.960 nan 8.230 nan 0.000 0.614 244 G N 0.000 108.789 108.800 -0.018 0.000 5.446 244 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 244 G CA 0.000 45.100 45.100 0.001 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925