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 2hnk_1_C DATA FIRST_RESID 3 DATA SEQUENCE RKNISLTESL EEYIFRNSVR EPDSFLKLRK ETGTLAQANM QISPEEGQFL DATA SEQUENCE NILTKISGAK RIIEIGTFTG YSSLCFASAL PEDGKILCCD VSEEWTNVAR DATA SEQUENCE KYWKENGLEN KIFLKLGSAL ETLQVLIDSK SAPSWASDFA FGPSSIDLFF DATA SEQUENCE LDADKENYPN YYPLILKLLK PGGLLIADNV LWDGSVADLS HQEPSTVGIR DATA SEQUENCE KFNELVYNDS LVDVSLVPIA DGVSLVRKRL E 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.300 176.300 0.000 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 4 K N 0.585 120.986 120.400 0.002 0.000 2.243 4 K HA 0.100 4.420 4.320 0.001 0.000 0.201 4 K C 0.201 176.803 176.600 0.004 0.000 1.051 4 K CA 1.024 57.313 56.287 0.005 0.000 0.970 4 K CB 0.386 32.891 32.500 0.008 0.000 0.755 4 K HN 0.611 nan 8.250 nan 0.000 0.465 5 N N 0.795 119.496 118.700 0.002 0.000 2.314 5 N HA 0.171 4.912 4.740 0.001 0.000 0.304 5 N C -0.738 174.770 175.510 -0.004 0.000 1.073 5 N CA -0.555 52.494 53.050 -0.000 0.000 0.822 5 N CB 2.065 40.551 38.487 -0.001 0.000 1.280 5 N HN -0.022 nan 8.380 nan 0.000 0.489 6 I N 1.225 121.792 120.570 -0.005 0.000 2.845 6 I HA -0.132 4.038 4.170 0.001 0.000 0.296 6 I C 0.176 176.288 176.117 -0.009 0.000 1.216 6 I CA 0.567 61.862 61.300 -0.008 0.000 1.438 6 I CB 0.421 38.415 38.000 -0.010 0.000 1.342 6 I HN 0.388 nan 8.210 nan 0.000 0.577 7 S N 8.194 123.887 115.700 -0.011 0.000 2.465 7 S HA 0.302 4.772 4.470 0.001 0.000 0.280 7 S C -0.187 174.407 174.600 -0.011 0.000 1.232 7 S CA -0.534 57.660 58.200 -0.011 0.000 1.066 7 S CB 0.199 63.392 63.200 -0.012 0.000 0.929 7 S HN 0.394 nan 8.310 nan 0.000 0.494 8 L N 3.886 125.104 121.223 -0.008 0.000 2.326 8 L HA 0.443 4.784 4.340 0.001 0.000 0.278 8 L C 0.978 177.845 176.870 -0.005 0.000 1.092 8 L CA -0.433 54.405 54.840 -0.004 0.000 0.810 8 L CB 0.999 43.058 42.059 0.000 0.000 1.153 8 L HN 0.656 nan 8.230 nan 0.000 0.439 9 T N -2.522 112.031 114.554 -0.002 0.000 2.940 9 T HA 0.284 4.634 4.350 0.001 0.000 0.288 9 T C 0.719 175.421 174.700 0.004 0.000 1.045 9 T CA -0.849 61.249 62.100 -0.003 0.000 1.018 9 T CB 1.867 70.731 68.868 -0.006 0.000 1.151 9 T HN 0.579 nan 8.240 nan 0.000 0.529 10 E N 0.258 120.457 120.200 -0.002 0.000 2.070 10 E HA -0.192 4.158 4.350 0.001 0.000 0.197 10 E C 2.157 178.767 176.600 0.016 0.000 1.004 10 E CA 1.627 58.026 56.400 -0.002 0.000 0.805 10 E CB -0.234 29.460 29.700 -0.011 0.000 0.744 10 E HN 0.686 nan 8.360 nan 0.000 0.451 11 S N 0.508 116.220 115.700 0.020 0.000 2.370 11 S HA -0.175 4.295 4.470 0.001 0.000 0.226 11 S C 1.976 176.621 174.600 0.075 0.000 1.033 11 S CA 1.008 59.233 58.200 0.040 0.000 1.011 11 S CB -0.149 63.065 63.200 0.024 0.000 0.852 11 S HN 0.183 nan 8.310 nan 0.000 0.457 12 L N 1.714 122.970 121.223 0.054 0.000 2.156 12 L HA 0.141 4.481 4.340 0.001 0.000 0.208 12 L C 2.235 179.186 176.870 0.134 0.000 1.095 12 L CA 1.793 56.678 54.840 0.074 0.000 0.770 12 L CB -0.788 41.279 42.059 0.014 0.000 0.914 12 L HN 0.358 nan 8.230 nan 0.000 0.439 13 E N -0.812 119.442 120.200 0.089 0.000 2.106 13 E HA -0.256 4.095 4.350 0.001 0.000 0.192 13 E C 1.905 178.581 176.600 0.126 0.000 0.984 13 E CA 1.052 57.506 56.400 0.091 0.000 0.806 13 E CB 0.067 29.790 29.700 0.037 0.000 0.750 13 E HN 0.449 nan 8.360 nan 0.000 0.458 14 E N 0.570 120.836 120.200 0.111 0.000 2.106 14 E HA -0.205 4.146 4.350 0.001 0.000 0.192 14 E C 1.749 178.466 176.600 0.195 0.000 0.984 14 E CA 0.983 57.460 56.400 0.130 0.000 0.806 14 E CB -0.342 29.404 29.700 0.077 0.000 0.750 14 E HN 0.351 nan 8.360 nan 0.000 0.458 15 Y N 0.518 120.865 120.300 0.078 0.000 2.128 15 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 15 Y C 1.955 177.899 175.900 0.073 0.000 1.154 15 Y CA 2.174 60.313 58.100 0.065 0.000 1.149 15 Y CB -0.234 38.249 38.460 0.037 0.000 0.976 15 Y HN 0.051 nan 8.280 nan 0.000 0.505 16 I N -0.783 119.934 120.570 0.245 0.000 2.118 16 I HA -0.357 3.814 4.170 0.001 0.000 0.241 16 I C 2.269 178.422 176.117 0.060 0.000 1.070 16 I CA 1.856 63.243 61.300 0.145 0.000 1.327 16 I CB -0.686 37.410 38.000 0.160 0.000 1.034 16 I HN 0.280 nan 8.210 nan 0.000 0.405 17 F N 1.901 121.837 119.950 -0.024 0.000 2.065 17 F HA -0.279 4.248 4.527 0.001 0.000 0.298 17 F C 2.692 178.446 175.800 -0.076 0.000 1.112 17 F CA 1.838 59.817 58.000 -0.035 0.000 1.212 17 F CB -0.329 38.659 39.000 -0.019 0.000 0.975 17 F HN -0.130 nan 8.300 nan 0.000 0.476 18 R N -0.143 120.336 120.500 -0.036 0.000 2.237 18 R HA -0.068 4.273 4.340 0.001 0.000 0.219 18 R C 0.932 177.065 176.300 -0.279 0.000 1.080 18 R CA 1.092 57.092 56.100 -0.167 0.000 0.995 18 R CB -0.366 29.891 30.300 -0.073 0.000 0.875 18 R HN 0.416 nan 8.270 nan 0.000 0.462 19 N N -0.750 117.756 118.700 -0.324 0.000 2.200 19 N HA 0.029 4.770 4.740 0.001 0.000 0.224 19 N C 0.347 175.743 175.510 -0.189 0.000 1.179 19 N CA 0.387 53.254 53.050 -0.305 0.000 0.877 19 N CB 1.338 39.534 38.487 -0.485 0.000 1.072 19 N HN 0.153 nan 8.380 nan 0.000 0.519 20 S N -1.960 113.625 115.700 -0.191 0.000 2.590 20 S HA 0.134 4.605 4.470 0.001 0.000 0.281 20 S C 0.147 174.646 174.600 -0.169 0.000 1.068 20 S CA -0.198 57.924 58.200 -0.129 0.000 1.193 20 S CB 0.765 63.931 63.200 -0.056 0.000 1.040 20 S HN -0.144 nan 8.310 nan 0.000 0.544 21 V N 4.138 123.868 119.914 -0.308 0.000 2.348 21 V HA 0.494 4.615 4.120 0.001 0.000 0.270 21 V C -0.415 175.453 176.094 -0.378 0.000 1.037 21 V CA -0.476 61.605 62.300 -0.365 0.000 0.872 21 V CB 0.842 32.327 31.823 -0.563 0.000 1.002 21 V HN 0.389 nan 8.190 nan 0.000 0.464 22 R N 4.267 124.627 120.500 -0.234 0.000 2.396 22 R HA 0.440 4.780 4.340 0.001 0.000 0.292 22 R C -0.374 175.811 176.300 -0.192 0.000 1.240 22 R CA -0.391 55.587 56.100 -0.202 0.000 1.270 22 R CB 1.496 31.701 30.300 -0.159 0.000 1.108 22 R HN 0.658 nan 8.270 nan 0.000 0.573 23 E N 3.697 123.799 120.200 -0.163 0.000 2.134 23 E HA 0.279 4.629 4.350 0.001 0.000 0.278 23 E C -2.129 174.382 176.600 -0.148 0.000 0.959 23 E CA -2.200 54.120 56.400 -0.132 0.000 0.783 23 E CB 1.293 31.024 29.700 0.053 0.000 1.095 23 E HN 0.176 nan 8.360 nan 0.000 0.399 24 P HA 0.014 nan 4.420 nan 0.000 0.266 24 P C -0.140 177.172 177.300 0.021 0.000 1.195 24 P CA -0.189 62.788 63.100 -0.205 0.000 0.768 24 P CB 0.639 32.086 31.700 -0.423 0.000 0.838 25 D N 0.127 120.564 120.400 0.062 0.000 2.182 25 D HA -0.148 4.492 4.640 0.001 0.000 0.201 25 D C 1.823 178.239 176.300 0.193 0.000 0.986 25 D CA 1.400 55.469 54.000 0.115 0.000 0.847 25 D CB -0.428 40.422 40.800 0.084 0.000 0.942 25 D HN 0.308 nan 8.370 nan 0.000 0.467 26 S N -0.665 115.187 115.700 0.252 0.000 2.383 26 S HA -0.136 4.334 4.470 0.001 0.000 0.227 26 S C 1.794 176.638 174.600 0.407 0.000 1.026 26 S CA 0.614 59.032 58.200 0.364 0.000 0.981 26 S CB -0.265 63.167 63.200 0.386 0.000 0.818 26 S HN 0.045 nan 8.310 nan 0.000 0.472 27 F N 1.502 121.501 119.950 0.082 0.000 2.102 27 F HA 0.044 4.571 4.527 0.001 0.000 0.298 27 F C 2.096 177.990 175.800 0.156 0.000 1.105 27 F CA 0.725 58.763 58.000 0.063 0.000 1.239 27 F CB -1.194 37.829 39.000 0.040 0.000 0.991 27 F HN 0.260 nan 8.300 nan 0.000 0.474 28 L N 0.671 122.101 121.223 0.344 0.000 2.042 28 L HA -0.205 4.135 4.340 0.001 0.000 0.210 28 L C 2.349 179.292 176.870 0.122 0.000 1.076 28 L CA 1.922 56.888 54.840 0.211 0.000 0.749 28 L CB -0.981 41.181 42.059 0.173 0.000 0.893 28 L HN 0.112 nan 8.230 nan 0.000 0.432 29 K N -0.846 119.639 120.400 0.141 0.000 2.044 29 K HA -0.263 4.057 4.320 0.001 0.000 0.210 29 K C 2.174 178.777 176.600 0.006 0.000 1.049 29 K CA 2.154 58.523 56.287 0.137 0.000 0.927 29 K CB -0.469 32.196 32.500 0.276 0.000 0.713 29 K HN 0.355 nan 8.250 nan 0.000 0.443 30 L N 1.680 122.734 121.223 -0.282 0.000 2.042 30 L HA -0.178 4.163 4.340 0.001 0.000 0.210 30 L C 2.160 178.864 176.870 -0.278 0.000 1.076 30 L CA 1.655 56.074 54.840 -0.703 0.000 0.749 30 L CB -0.433 40.977 42.059 -1.081 0.000 0.893 30 L HN 0.145 nan 8.230 nan 0.000 0.432 31 R N -0.307 120.123 120.500 -0.116 0.000 2.081 31 R HA -0.155 4.186 4.340 0.001 0.000 0.235 31 R C 2.275 178.524 176.300 -0.084 0.000 1.131 31 R CA 1.729 57.762 56.100 -0.112 0.000 0.960 31 R CB -0.388 29.849 30.300 -0.106 0.000 0.856 31 R HN 0.432 nan 8.270 nan 0.000 0.436 32 K N 0.681 121.055 120.400 -0.044 0.000 2.026 32 K HA -0.206 4.114 4.320 0.001 0.000 0.208 32 K C 2.123 178.709 176.600 -0.023 0.000 1.048 32 K CA 1.461 57.734 56.287 -0.022 0.000 0.929 32 K CB -0.111 32.394 32.500 0.009 0.000 0.713 32 K HN 0.248 nan 8.250 nan 0.000 0.439 33 E N 0.325 120.511 120.200 -0.023 0.000 2.077 33 E HA -0.169 4.182 4.350 0.001 0.000 0.193 33 E C 1.654 178.222 176.600 -0.053 0.000 0.989 33 E CA 1.616 58.010 56.400 -0.010 0.000 0.800 33 E CB 0.123 29.849 29.700 0.044 0.000 0.746 33 E HN 0.210 nan 8.360 nan 0.000 0.452 34 T N -0.344 114.141 114.554 -0.115 0.000 2.788 34 T HA -0.097 4.254 4.350 0.001 0.000 0.268 34 T C 1.702 176.366 174.700 -0.060 0.000 1.044 34 T CA 1.004 63.017 62.100 -0.145 0.000 1.139 34 T CB -0.492 68.255 68.868 -0.200 0.000 0.867 34 T HN 0.393 nan 8.240 nan 0.000 0.454 35 G N 0.991 109.761 108.800 -0.049 0.000 2.462 35 G HA2 -0.212 3.748 3.960 0.001 0.000 0.220 35 G HA3 -0.212 3.748 3.960 0.001 0.000 0.220 35 G C 1.623 176.517 174.900 -0.011 0.000 1.121 35 G CA 1.298 46.381 45.100 -0.029 0.000 0.758 35 G HN 0.441 nan 8.290 nan 0.000 0.559 36 T N 0.983 115.534 114.554 -0.005 0.000 2.904 36 T HA 0.114 4.464 4.350 0.001 0.000 0.267 36 T C 1.127 175.845 174.700 0.030 0.000 1.059 36 T CA 0.188 62.295 62.100 0.012 0.000 1.137 36 T CB -0.133 68.745 68.868 0.016 0.000 0.879 36 T HN 0.106 nan 8.240 nan 0.000 0.467 37 L N 0.653 121.897 121.223 0.035 0.000 2.417 37 L HA 0.405 4.745 4.340 0.001 0.000 0.268 37 L C 1.856 178.771 176.870 0.075 0.000 1.158 37 L CA -0.740 54.147 54.840 0.079 0.000 0.819 37 L CB 0.390 42.505 42.059 0.093 0.000 1.112 37 L HN 0.018 nan 8.230 nan 0.000 0.458 38 A N 2.107 124.984 122.820 0.095 0.000 1.908 38 A HA -0.193 4.127 4.320 0.001 0.000 0.218 38 A C 1.615 179.221 177.584 0.037 0.000 1.181 38 A CA 1.404 53.480 52.037 0.066 0.000 0.627 38 A CB -0.466 18.583 19.000 0.083 0.000 0.818 38 A HN 0.855 nan 8.150 nan 0.000 0.445 39 Q N -0.067 119.758 119.800 0.043 0.000 2.294 39 Q HA 0.554 4.895 4.340 0.001 0.000 0.256 39 Q C 1.371 177.350 176.000 -0.035 0.000 0.907 39 Q CA 0.399 56.154 55.803 -0.080 0.000 0.954 39 Q CB -0.322 28.248 28.738 -0.279 0.000 1.102 39 Q HN 0.598 nan 8.270 nan 0.000 0.429 40 A N 1.032 123.871 122.820 0.032 0.000 1.908 40 A HA -0.254 4.066 4.320 0.001 0.000 0.218 40 A C 1.917 179.512 177.584 0.018 0.000 1.181 40 A CA 1.767 53.835 52.037 0.051 0.000 0.627 40 A CB -0.370 18.635 19.000 0.008 0.000 0.818 40 A HN 0.464 nan 8.150 nan 0.000 0.445 41 N N -1.114 117.564 118.700 -0.036 0.000 2.571 41 N HA -0.020 4.720 4.740 0.001 0.000 0.189 41 N C 1.303 176.773 175.510 -0.067 0.000 1.154 41 N CA 0.750 53.767 53.050 -0.054 0.000 0.907 41 N CB -0.483 37.960 38.487 -0.072 0.000 0.977 41 N HN 0.538 nan 8.380 nan 0.000 0.449 42 M N -0.125 119.401 119.600 -0.125 0.000 2.557 42 M HA -0.075 4.405 4.480 0.001 0.000 0.259 42 M C 0.151 176.416 176.300 -0.059 0.000 1.086 42 M CA 0.475 55.637 55.300 -0.231 0.000 1.096 42 M CB 0.167 32.319 32.600 -0.747 0.000 1.424 42 M HN 0.187 nan 8.290 nan 0.000 0.488 43 Q N 1.244 121.091 119.800 0.078 0.000 2.222 43 Q HA 0.474 4.814 4.340 0.001 0.000 0.252 43 Q C -0.035 175.986 176.000 0.035 0.000 0.926 43 Q CA -0.885 54.997 55.803 0.131 0.000 0.899 43 Q CB 0.990 29.811 28.738 0.138 0.000 1.250 43 Q HN 0.474 nan 8.270 nan 0.000 0.441 44 I N -0.275 120.331 120.570 0.060 0.000 3.060 44 I HA 0.205 4.376 4.170 0.001 0.000 0.285 44 I C -0.024 176.019 176.117 -0.122 0.000 1.190 44 I CA -0.710 60.613 61.300 0.038 0.000 1.363 44 I CB 0.737 38.829 38.000 0.153 0.000 1.396 44 I HN 0.826 nan 8.210 nan 0.000 0.607 45 S N 3.204 118.870 115.700 -0.058 0.000 2.593 45 S HA 0.304 4.774 4.470 0.001 0.000 0.269 45 S C -1.520 173.036 174.600 -0.073 0.000 1.334 45 S CA -0.976 57.175 58.200 -0.083 0.000 1.015 45 S CB 0.663 63.861 63.200 -0.003 0.000 0.912 45 S HN 0.670 nan 8.310 nan 0.000 0.541 46 P HA -0.069 nan 4.420 nan 0.000 0.218 46 P C 0.841 178.265 177.300 0.207 0.000 1.149 46 P CA 1.084 64.293 63.100 0.181 0.000 0.817 46 P CB 0.032 31.904 31.700 0.286 0.000 0.785 47 E N 0.516 120.814 120.200 0.165 0.000 2.038 47 E HA -0.208 4.143 4.350 0.001 0.000 0.195 47 E C 2.189 178.874 176.600 0.142 0.000 1.000 47 E CA 1.371 57.850 56.400 0.132 0.000 0.803 47 E CB -0.808 28.955 29.700 0.105 0.000 0.750 47 E HN 0.429 nan 8.360 nan 0.000 0.448 48 E N 0.039 120.320 120.200 0.134 0.000 2.077 48 E HA -0.172 4.179 4.350 0.001 0.000 0.193 48 E C 2.172 178.883 176.600 0.185 0.000 0.989 48 E CA 1.212 57.722 56.400 0.184 0.000 0.800 48 E CB -0.371 29.428 29.700 0.165 0.000 0.746 48 E HN 0.296 nan 8.360 nan 0.000 0.452 49 G N 0.871 109.784 108.800 0.188 0.000 2.529 49 G HA2 -0.329 3.631 3.960 0.001 0.000 0.219 49 G HA3 -0.329 3.631 3.960 0.001 0.000 0.219 49 G C 1.609 176.550 174.900 0.067 0.000 1.177 49 G CA 0.858 46.065 45.100 0.177 0.000 0.773 49 G HN 0.226 nan 8.290 nan 0.000 0.573 50 Q N -0.618 119.256 119.800 0.124 0.000 2.124 50 Q HA -0.052 4.288 4.340 0.001 0.000 0.202 50 Q C 2.237 178.302 176.000 0.108 0.000 0.977 50 Q CA 0.730 56.582 55.803 0.081 0.000 0.850 50 Q CB -0.439 28.345 28.738 0.076 0.000 0.901 50 Q HN 0.531 nan 8.270 nan 0.000 0.429 51 F N 1.143 121.086 119.950 -0.011 0.000 2.102 51 F HA -0.182 4.345 4.527 0.001 0.000 0.298 51 F C 1.989 177.770 175.800 -0.032 0.000 1.105 51 F CA 1.143 59.142 58.000 -0.002 0.000 1.239 51 F CB -0.408 38.609 39.000 0.028 0.000 0.991 51 F HN -0.015 nan 8.300 nan 0.000 0.474 52 L N -0.013 121.113 121.223 -0.162 0.000 2.046 52 L HA -0.262 4.078 4.340 0.001 0.000 0.208 52 L C 2.542 179.233 176.870 -0.297 0.000 1.077 52 L CA 1.579 56.192 54.840 -0.378 0.000 0.747 52 L CB -1.093 40.505 42.059 -0.769 0.000 0.896 52 L HN 0.282 nan 8.230 nan 0.000 0.432 53 N N 1.106 119.673 118.700 -0.222 0.000 2.018 53 N HA -0.253 4.488 4.740 0.001 0.000 0.196 53 N C 1.991 177.459 175.510 -0.071 0.000 1.043 53 N CA 1.926 54.904 53.050 -0.120 0.000 0.856 53 N CB -0.091 38.352 38.487 -0.072 0.000 1.042 53 N HN 0.227 nan 8.380 nan 0.000 0.423 54 I N 0.754 121.286 120.570 -0.064 0.000 2.226 54 I HA -0.229 3.942 4.170 0.001 0.000 0.245 54 I C 2.067 178.141 176.117 -0.072 0.000 1.100 54 I CA 0.686 61.960 61.300 -0.044 0.000 1.374 54 I CB -0.132 37.868 38.000 -0.000 0.000 1.057 54 I HN 0.126 nan 8.210 nan 0.000 0.413 55 L N 0.105 121.233 121.223 -0.159 0.000 2.083 55 L HA -0.214 4.126 4.340 0.001 0.000 0.209 55 L C 2.540 179.384 176.870 -0.043 0.000 1.083 55 L CA 2.042 56.789 54.840 -0.154 0.000 0.752 55 L CB -1.552 40.326 42.059 -0.302 0.000 0.899 55 L HN 0.264 nan 8.230 nan 0.000 0.433 56 T N -0.751 113.805 114.554 0.004 0.000 2.708 56 T HA -0.196 4.155 4.350 0.001 0.000 0.266 56 T C 1.909 176.624 174.700 0.025 0.000 1.037 56 T CA 1.358 63.496 62.100 0.064 0.000 1.146 56 T CB -0.041 68.918 68.868 0.150 0.000 0.865 56 T HN 0.338 nan 8.240 nan 0.000 0.435 57 K N 0.609 121.013 120.400 0.008 0.000 2.025 57 K HA 0.052 4.372 4.320 0.001 0.000 0.207 57 K C 2.283 178.882 176.600 -0.002 0.000 1.049 57 K CA 1.111 57.399 56.287 0.002 0.000 0.933 57 K CB -0.366 32.132 32.500 -0.003 0.000 0.714 57 K HN 0.310 nan 8.250 nan 0.000 0.438 58 I N 1.675 122.241 120.570 -0.007 0.000 2.163 58 I HA -0.295 3.876 4.170 0.001 0.000 0.243 58 I C 2.584 178.701 176.117 -0.001 0.000 1.085 58 I CA 1.553 62.851 61.300 -0.004 0.000 1.347 58 I CB -0.419 37.577 38.000 -0.006 0.000 1.044 58 I HN 0.215 nan 8.210 nan 0.000 0.408 59 S N 0.535 116.234 115.700 -0.002 0.000 2.474 59 S HA -0.001 4.469 4.470 0.001 0.000 0.235 59 S C 1.839 176.437 174.600 -0.004 0.000 0.997 59 S CA 0.633 58.833 58.200 0.001 0.000 0.949 59 S CB -0.289 62.915 63.200 0.006 0.000 0.766 59 S HN 0.652 nan 8.310 nan 0.000 0.517 60 G N 1.148 109.945 108.800 -0.004 0.000 2.155 60 G HA2 -0.152 3.808 3.960 0.001 0.000 0.257 60 G HA3 -0.152 3.808 3.960 0.001 0.000 0.257 60 G C 0.305 175.194 174.900 -0.018 0.000 0.983 60 G CA 0.176 45.270 45.100 -0.010 0.000 0.676 60 G HN 1.439 nan 8.290 nan 0.000 0.528 61 A N -0.497 122.313 122.820 -0.016 0.000 2.565 61 A HA 0.500 4.820 4.320 0.001 0.000 0.237 61 A C 1.250 178.811 177.584 -0.038 0.000 1.053 61 A CA 1.474 53.491 52.037 -0.034 0.000 0.755 61 A CB 0.207 19.188 19.000 -0.032 0.000 0.980 61 A HN 0.526 nan 8.150 nan 0.000 0.506 62 K N 0.783 121.142 120.400 -0.068 0.000 2.464 62 K HA 0.120 4.441 4.320 0.001 0.000 0.206 62 K C -0.236 176.298 176.600 -0.110 0.000 1.186 62 K CA 0.012 56.257 56.287 -0.070 0.000 0.990 62 K CB 0.594 33.049 32.500 -0.076 0.000 1.003 62 K HN 0.550 nan 8.250 nan 0.000 0.562 63 R N 1.375 121.771 120.500 -0.174 0.000 2.435 63 R HA 0.459 4.800 4.340 0.001 0.000 0.308 63 R C -0.776 175.410 176.300 -0.191 0.000 0.975 63 R CA -0.305 55.628 56.100 -0.279 0.000 0.867 63 R CB 1.016 30.970 30.300 -0.577 0.000 1.171 63 R HN 0.044 nan 8.270 nan 0.000 0.470 64 I N 3.989 124.529 120.570 -0.050 0.000 2.530 64 I HA 0.509 4.679 4.170 0.001 0.000 0.297 64 I C 0.116 176.134 176.117 -0.166 0.000 1.011 64 I CA -0.921 60.260 61.300 -0.198 0.000 1.107 64 I CB 2.067 39.883 38.000 -0.308 0.000 1.285 64 I HN 0.331 nan 8.210 nan 0.000 0.436 65 I N 4.653 124.928 120.570 -0.491 0.000 2.418 65 I HA 0.281 4.451 4.170 0.001 0.000 0.287 65 I C -0.261 175.659 176.117 -0.328 0.000 1.008 65 I CA -0.474 60.548 61.300 -0.462 0.000 1.104 65 I CB 1.866 39.453 38.000 -0.687 0.000 1.264 65 I HN 0.599 nan 8.210 nan 0.000 0.438 66 E N 7.480 127.600 120.200 -0.133 0.000 2.134 66 E HA 0.444 4.795 4.350 0.001 0.000 0.278 66 E C -1.070 175.561 176.600 0.052 0.000 0.959 66 E CA -0.618 55.811 56.400 0.048 0.000 0.783 66 E CB 1.112 30.919 29.700 0.178 0.000 1.095 66 E HN 0.518 nan 8.360 nan 0.000 0.399 67 I N 4.669 125.245 120.570 0.009 0.000 2.310 67 I HA 0.401 4.572 4.170 0.001 0.000 0.287 67 I C 0.201 176.248 176.117 -0.117 0.000 1.073 67 I CA -0.108 61.128 61.300 -0.108 0.000 1.216 67 I CB 1.118 38.929 38.000 -0.315 0.000 1.415 67 I HN 0.773 nan 8.210 nan 0.000 0.480 68 G N 3.248 112.051 108.800 0.005 0.000 3.238 68 G HA2 -0.140 3.820 3.960 0.001 0.000 0.684 68 G HA3 -0.140 3.820 3.960 0.001 0.000 0.684 68 G C -0.053 174.963 174.900 0.194 0.000 1.156 68 G CA -0.377 44.767 45.100 0.073 0.000 1.048 68 G HN 0.513 nan 8.290 nan 0.000 0.462 69 T N 2.795 117.504 114.554 0.260 0.000 3.026 69 T HA 0.401 4.751 4.350 0.001 0.000 0.245 69 T C 1.252 176.176 174.700 0.373 0.000 1.004 69 T CA 1.095 63.394 62.100 0.331 0.000 1.069 69 T CB 0.010 69.078 68.868 0.333 0.000 1.005 69 T HN 1.671 nan 8.240 nan 0.000 0.472 70 F N 1.848 121.895 119.950 0.161 0.000 2.183 70 F HA -0.392 4.136 4.527 0.001 0.000 0.318 70 F C 1.624 177.458 175.800 0.056 0.000 0.302 70 F CA 1.918 59.957 58.000 0.066 0.000 0.912 70 F CB -1.309 37.628 39.000 -0.106 0.000 4.134 70 F HN 0.241 nan 8.300 nan 0.000 0.138 71 T N -0.318 113.829 114.554 -0.677 0.000 3.148 71 T HA 0.449 4.799 4.350 0.001 0.000 0.253 71 T C 1.430 175.972 174.700 -0.264 0.000 1.134 71 T CA 1.054 62.823 62.100 -0.552 0.000 1.051 71 T CB -0.443 67.934 68.868 -0.819 0.000 0.959 71 T HN 2.159 nan 8.240 nan 0.000 0.525 72 G N 0.152 108.915 108.800 -0.062 0.000 2.163 72 G HA2 -0.315 3.645 3.960 0.001 0.000 0.213 72 G HA3 -0.315 3.645 3.960 0.001 0.000 0.213 72 G C 0.291 175.241 174.900 0.083 0.000 0.991 72 G CA 0.177 45.319 45.100 0.070 0.000 0.653 72 G HN 0.480 nan 8.290 nan 0.000 0.518 73 Y N 2.520 122.778 120.300 -0.069 0.000 2.128 73 Y HA -0.159 4.391 4.550 0.001 0.000 0.284 73 Y C 2.988 178.834 175.900 -0.090 0.000 1.154 73 Y CA 3.278 61.293 58.100 -0.142 0.000 1.149 73 Y CB -0.193 38.201 38.460 -0.110 0.000 0.976 73 Y HN 0.572 nan 8.280 nan 0.000 0.505 74 S N -0.890 114.912 115.700 0.171 0.000 2.383 74 S HA -0.205 4.266 4.470 0.001 0.000 0.227 74 S C 2.182 176.771 174.600 -0.019 0.000 1.026 74 S CA 1.210 59.402 58.200 -0.014 0.000 0.981 74 S CB -1.235 62.005 63.200 0.068 0.000 0.818 74 S HN 0.585 nan 8.310 nan 0.000 0.472 75 S N 2.110 117.954 115.700 0.239 0.000 2.382 75 S HA -0.016 4.454 4.470 0.001 0.000 0.228 75 S C 1.801 176.476 174.600 0.125 0.000 1.027 75 S CA 0.947 59.332 58.200 0.309 0.000 0.991 75 S CB -0.831 62.613 63.200 0.406 0.000 0.823 75 S HN 0.314 nan 8.310 nan 0.000 0.469 76 L N 1.581 122.807 121.223 0.006 0.000 2.046 76 L HA -0.001 4.340 4.340 0.001 0.000 0.208 76 L C 2.716 179.503 176.870 -0.139 0.000 1.077 76 L CA 0.966 55.694 54.840 -0.186 0.000 0.747 76 L CB -1.210 40.418 42.059 -0.718 0.000 0.896 76 L HN 0.492 nan 8.230 nan 0.000 0.432 77 C N -1.585 117.582 119.300 -0.222 0.000 2.453 77 C HA -0.141 4.319 4.460 0.001 0.000 0.277 77 C C 2.572 177.474 174.990 -0.147 0.000 1.262 77 C CA 0.239 59.166 59.018 -0.153 0.000 1.718 77 C CB -1.216 26.337 27.740 -0.311 0.000 2.031 77 C HN 0.455 nan 8.230 nan 0.000 0.480 78 F N 1.808 121.722 119.950 -0.061 0.000 2.095 78 F HA -0.173 4.354 4.527 0.001 0.000 0.298 78 F C 2.648 178.423 175.800 -0.041 0.000 1.104 78 F CA 1.414 59.377 58.000 -0.062 0.000 1.232 78 F CB -0.634 38.322 39.000 -0.074 0.000 0.987 78 F HN 0.168 nan 8.300 nan 0.000 0.475 79 A N 0.054 122.956 122.820 0.136 0.000 1.902 79 A HA -0.198 4.123 4.320 0.001 0.000 0.217 79 A C 2.242 179.860 177.584 0.057 0.000 1.181 79 A CA 2.034 54.099 52.037 0.047 0.000 0.623 79 A CB -1.086 17.877 19.000 -0.061 0.000 0.818 79 A HN 0.409 nan 8.150 nan 0.000 0.443 80 S N -0.114 115.636 115.700 0.082 0.000 2.453 80 S HA 0.220 4.690 4.470 0.001 0.000 0.231 80 S C 1.933 176.562 174.600 0.049 0.000 1.005 80 S CA 0.895 59.144 58.200 0.081 0.000 0.949 80 S CB -0.317 62.965 63.200 0.136 0.000 0.774 80 S HN 0.772 nan 8.310 nan 0.000 0.510 81 A N 1.572 124.422 122.820 0.049 0.000 1.970 81 A HA 0.372 4.693 4.320 0.001 0.000 0.216 81 A C 1.043 178.652 177.584 0.042 0.000 1.170 81 A CA 0.088 52.146 52.037 0.034 0.000 0.645 81 A CB -0.581 18.436 19.000 0.029 0.000 0.816 81 A HN 0.487 nan 8.150 nan 0.000 0.447 82 L N 1.456 122.715 121.223 0.059 0.000 2.499 82 L HA 0.098 4.438 4.340 0.001 0.000 0.281 82 L C -1.707 175.181 176.870 0.029 0.000 1.234 82 L CA -1.384 53.483 54.840 0.046 0.000 0.839 82 L CB 0.101 42.191 42.059 0.053 0.000 1.104 82 L HN 0.227 nan 8.230 nan 0.000 0.500 83 P HA 0.011 nan 4.420 nan 0.000 0.274 83 P C -0.062 177.249 177.300 0.018 0.000 1.256 83 P CA -0.472 62.636 63.100 0.014 0.000 0.795 83 P CB 0.380 32.084 31.700 0.006 0.000 1.038 84 E N 0.511 120.720 120.200 0.015 0.000 2.333 84 E HA -0.200 4.151 4.350 0.001 0.000 0.198 84 E C 0.461 177.076 176.600 0.025 0.000 1.007 84 E CA 1.213 57.625 56.400 0.019 0.000 0.845 84 E CB -0.624 29.085 29.700 0.014 0.000 0.766 84 E HN 0.399 nan 8.360 nan 0.000 0.507 85 D N 0.846 121.258 120.400 0.021 0.000 2.368 85 D HA 0.113 4.753 4.640 0.001 0.000 0.218 85 D C 0.516 176.833 176.300 0.027 0.000 1.112 85 D CA -0.125 53.890 54.000 0.025 0.000 0.834 85 D CB 0.072 40.878 40.800 0.010 0.000 0.953 85 D HN 0.158 nan 8.370 nan 0.000 0.505 86 G N -0.012 108.808 108.800 0.033 0.000 2.400 86 G HA2 0.549 4.509 3.960 0.001 0.000 0.301 86 G HA3 0.549 4.509 3.960 0.001 0.000 0.301 86 G C -0.594 174.356 174.900 0.083 0.000 1.154 86 G CA -0.681 44.439 45.100 0.033 0.000 0.852 86 G HN 0.033 nan 8.290 nan 0.000 0.511 87 K N 0.424 120.891 120.400 0.112 0.000 2.469 87 K HA 0.559 4.880 4.320 0.001 0.000 0.254 87 K C -1.249 175.516 176.600 0.276 0.000 0.939 87 K CA -0.696 55.738 56.287 0.245 0.000 0.812 87 K CB 3.165 35.902 32.500 0.395 0.000 1.301 87 K HN 0.443 nan 8.250 nan 0.000 0.433 88 I N 2.834 123.516 120.570 0.185 0.000 2.498 88 I HA 0.338 4.509 4.170 0.001 0.000 0.290 88 I C -1.648 174.323 176.117 -0.243 0.000 1.032 88 I CA -1.320 59.988 61.300 0.013 0.000 1.073 88 I CB 1.229 39.193 38.000 -0.061 0.000 1.251 88 I HN 0.522 nan 8.210 nan 0.000 0.426 89 L N 8.522 129.404 121.223 -0.568 0.000 2.275 89 L HA 0.520 4.861 4.340 0.001 0.000 0.288 89 L C -1.129 175.614 176.870 -0.212 0.000 1.046 89 L CA 0.128 54.636 54.840 -0.553 0.000 0.805 89 L CB 0.870 42.390 42.059 -0.899 0.000 1.193 89 L HN 0.683 nan 8.230 nan 0.000 0.426 90 C N 4.185 123.432 119.300 -0.088 0.000 2.303 90 C HA 0.590 5.051 4.460 0.001 0.000 0.326 90 C C -0.206 174.811 174.990 0.046 0.000 1.285 90 C CA -0.837 58.204 59.018 0.038 0.000 1.675 90 C CB 0.045 27.888 27.740 0.171 0.000 2.289 90 C HN 0.887 nan 8.230 nan 0.000 0.512 91 C N 3.394 122.722 119.300 0.046 0.000 2.319 91 C HA 0.732 5.193 4.460 0.001 0.000 0.323 91 C C -0.311 174.716 174.990 0.063 0.000 1.277 91 C CA -0.294 58.735 59.018 0.019 0.000 1.517 91 C CB -0.062 27.677 27.740 -0.001 0.000 2.206 91 C HN 0.875 nan 8.230 nan 0.000 0.486 92 D N 0.622 121.063 120.400 0.067 0.000 2.655 92 D HA 0.258 4.898 4.640 0.001 0.000 0.229 92 D C 0.482 176.828 176.300 0.076 0.000 1.229 92 D CA -0.350 53.718 54.000 0.113 0.000 0.807 92 D CB 2.627 43.538 40.800 0.186 0.000 1.514 92 D HN 0.359 nan 8.370 nan 0.000 0.444 93 V N 0.119 120.089 119.914 0.093 0.000 3.306 93 V HA 0.168 4.288 4.120 0.001 0.000 0.264 93 V C 0.857 176.961 176.094 0.017 0.000 1.149 93 V CA 0.427 62.756 62.300 0.048 0.000 1.143 93 V CB 0.170 32.026 31.823 0.054 0.000 0.767 93 V HN 0.310 nan 8.190 nan 0.000 0.476 94 S N 0.476 116.208 115.700 0.053 0.000 2.438 94 S HA 0.299 4.769 4.470 0.001 0.000 0.316 94 S C 0.840 175.423 174.600 -0.029 0.000 1.084 94 S CA -0.439 57.734 58.200 -0.046 0.000 1.107 94 S CB 1.219 64.364 63.200 -0.092 0.000 0.981 94 S HN 0.532 nan 8.310 nan 0.000 0.466 95 E N 3.413 123.564 120.200 -0.082 0.000 2.047 95 E HA -0.187 4.164 4.350 0.001 0.000 0.191 95 E C 1.553 178.107 176.600 -0.077 0.000 0.987 95 E CA 1.237 57.599 56.400 -0.062 0.000 0.799 95 E CB -0.097 29.562 29.700 -0.068 0.000 0.752 95 E HN 0.942 nan 8.360 nan 0.000 0.449 96 E N -0.335 119.769 120.200 -0.160 0.000 2.049 96 E HA -0.207 4.144 4.350 0.001 0.000 0.198 96 E C 1.824 178.404 176.600 -0.034 0.000 1.007 96 E CA 1.607 57.905 56.400 -0.170 0.000 0.809 96 E CB -0.139 29.353 29.700 -0.347 0.000 0.749 96 E HN 0.366 nan 8.360 nan 0.000 0.450 97 W N 0.565 121.854 121.300 -0.019 0.000 2.453 97 W HA -0.031 4.630 4.660 0.001 0.000 0.289 97 W C 2.589 179.027 176.519 -0.136 0.000 1.215 97 W CA 1.678 58.978 57.345 -0.074 0.000 1.297 97 W CB -1.176 28.313 29.460 0.048 0.000 1.113 97 W HN 0.283 nan 8.180 nan 0.000 0.551 98 T N -2.082 112.544 114.554 0.119 0.000 3.035 98 T HA -0.096 4.254 4.350 0.001 0.000 0.268 98 T C 1.462 176.050 174.700 -0.186 0.000 1.109 98 T CA 1.029 63.098 62.100 -0.051 0.000 1.119 98 T CB -0.376 68.511 68.868 0.031 0.000 0.900 98 T HN -0.104 nan 8.240 nan 0.000 0.503 99 N N 1.380 120.021 118.700 -0.098 0.000 2.188 99 N HA -0.020 4.721 4.740 0.001 0.000 0.184 99 N C 1.883 177.306 175.510 -0.145 0.000 1.018 99 N CA 0.960 53.940 53.050 -0.116 0.000 0.858 99 N CB -0.522 37.926 38.487 -0.066 0.000 0.989 99 N HN 0.350 nan 8.380 nan 0.000 0.426 100 V N 1.377 121.231 119.914 -0.100 0.000 2.307 100 V HA -0.147 3.973 4.120 0.001 0.000 0.245 100 V C 2.450 178.456 176.094 -0.147 0.000 1.045 100 V CA 1.641 63.899 62.300 -0.069 0.000 1.024 100 V CB -1.083 30.721 31.823 -0.031 0.000 0.651 100 V HN 0.251 nan 8.190 nan 0.000 0.449 101 A N 0.424 123.035 122.820 -0.350 0.000 1.873 101 A HA -0.329 3.992 4.320 0.001 0.000 0.218 101 A C 2.427 179.253 177.584 -1.263 0.000 1.193 101 A CA 2.534 54.126 52.037 -0.742 0.000 0.629 101 A CB -0.686 17.820 19.000 -0.823 0.000 0.826 101 A HN 0.483 nan 8.150 nan 0.000 0.447 102 R N -0.157 119.645 120.500 -1.162 0.000 2.096 102 R HA -0.175 4.166 4.340 0.001 0.000 0.235 102 R C 2.304 178.437 176.300 -0.280 0.000 1.127 102 R CA 1.831 57.517 56.100 -0.689 0.000 0.968 102 R CB -0.278 29.856 30.300 -0.277 0.000 0.861 102 R HN 0.610 nan 8.270 nan 0.000 0.440 103 K N -0.377 119.853 120.400 -0.284 0.000 2.059 103 K HA -0.238 4.083 4.320 0.001 0.000 0.212 103 K C 1.565 177.950 176.600 -0.359 0.000 1.050 103 K CA 1.976 58.087 56.287 -0.294 0.000 0.927 103 K CB -0.224 32.068 32.500 -0.347 0.000 0.714 103 K HN 0.288 nan 8.250 nan 0.000 0.447 104 Y N -1.038 119.146 120.300 -0.194 0.000 2.365 104 Y HA -0.131 4.420 4.550 0.001 0.000 0.293 104 Y C 2.139 178.062 175.900 0.038 0.000 1.119 104 Y CA 0.605 58.641 58.100 -0.107 0.000 1.203 104 Y CB -0.179 38.177 38.460 -0.172 0.000 1.026 104 Y HN 0.170 nan 8.280 nan 0.000 0.549 105 W N 0.884 122.217 121.300 0.055 0.000 2.318 105 W HA -0.207 4.454 4.660 0.001 0.000 0.313 105 W C 2.389 178.911 176.519 0.005 0.000 1.221 105 W CA 1.202 58.556 57.345 0.016 0.000 1.266 105 W CB -1.139 28.325 29.460 0.006 0.000 1.150 105 W HN 0.076 nan 8.180 nan 0.000 0.496 106 K N 0.584 121.105 120.400 0.202 0.000 2.057 106 K HA -0.178 4.142 4.320 0.001 0.000 0.206 106 K C 1.877 178.510 176.600 0.054 0.000 1.050 106 K CA 1.640 57.983 56.287 0.093 0.000 0.935 106 K CB -0.286 32.232 32.500 0.030 0.000 0.715 106 K HN 0.036 nan 8.250 nan 0.000 0.439 107 E N 0.147 120.356 120.200 0.015 0.000 2.171 107 E HA -0.175 4.176 4.350 0.001 0.000 0.197 107 E C 1.132 177.786 176.600 0.090 0.000 0.997 107 E CA 0.957 57.367 56.400 0.017 0.000 0.810 107 E CB 0.016 29.696 29.700 -0.033 0.000 0.738 107 E HN 0.372 nan 8.360 nan 0.000 0.467 108 N N -0.674 118.111 118.700 0.142 0.000 2.236 108 N HA 0.029 4.769 4.740 0.001 0.000 0.196 108 N C 0.567 176.152 175.510 0.124 0.000 1.114 108 N CA 0.674 53.825 53.050 0.169 0.000 0.859 108 N CB 1.466 40.109 38.487 0.259 0.000 0.982 108 N HN 0.162 nan 8.380 nan 0.000 0.493 109 G N 1.518 110.377 108.800 0.098 0.000 2.273 109 G HA2 -0.249 3.711 3.960 0.001 0.000 0.280 109 G HA3 -0.249 3.711 3.960 0.001 0.000 0.280 109 G C 0.550 175.485 174.900 0.059 0.000 1.047 109 G CA 0.168 45.308 45.100 0.068 0.000 0.869 109 G HN 0.367 nan 8.290 nan 0.000 0.502 110 L N -1.094 120.173 121.223 0.074 0.000 2.766 110 L HA 0.270 4.610 4.340 0.001 0.000 0.242 110 L C 2.245 179.087 176.870 -0.047 0.000 1.136 110 L CA 0.170 55.023 54.840 0.022 0.000 0.933 110 L CB 0.052 42.128 42.059 0.029 0.000 1.241 110 L HN 0.299 nan 8.230 nan 0.000 0.522 111 E N 1.292 121.492 120.200 -0.001 0.000 2.130 111 E HA -0.276 4.075 4.350 0.001 0.000 0.196 111 E C 1.671 178.188 176.600 -0.138 0.000 0.998 111 E CA 1.829 58.200 56.400 -0.048 0.000 0.806 111 E CB -0.189 29.536 29.700 0.042 0.000 0.738 111 E HN 0.709 nan 8.360 nan 0.000 0.459 112 N N 1.007 119.652 118.700 -0.091 0.000 2.205 112 N HA -0.219 4.522 4.740 0.001 0.000 0.186 112 N C 1.443 176.884 175.510 -0.114 0.000 1.015 112 N CA 1.337 54.324 53.050 -0.104 0.000 0.862 112 N CB -0.079 38.382 38.487 -0.043 0.000 0.986 112 N HN 0.005 nan 8.380 nan 0.000 0.429 113 K N -0.534 119.818 120.400 -0.080 0.000 2.418 113 K HA 0.229 4.550 4.320 0.001 0.000 0.195 113 K C -0.130 176.471 176.600 0.002 0.000 1.035 113 K CA 0.281 56.570 56.287 0.003 0.000 1.003 113 K CB 0.290 32.788 32.500 -0.003 0.000 0.793 113 K HN 0.293 nan 8.250 nan 0.000 0.494 114 I N 0.938 121.373 120.570 -0.226 0.000 2.404 114 I HA 0.272 4.443 4.170 0.001 0.000 0.293 114 I C -0.816 175.074 176.117 -0.378 0.000 0.992 114 I CA -0.955 60.141 61.300 -0.341 0.000 1.149 114 I CB 1.242 38.727 38.000 -0.858 0.000 1.315 114 I HN -0.227 nan 8.210 nan 0.000 0.446 115 F N 6.236 125.989 119.950 -0.328 0.000 2.495 115 F HA 0.584 5.111 4.527 0.001 0.000 0.327 115 F C -0.431 175.269 175.800 -0.166 0.000 1.103 115 F CA -0.832 57.038 58.000 -0.217 0.000 0.949 115 F CB 1.763 40.578 39.000 -0.308 0.000 1.142 115 F HN 0.174 nan 8.300 nan 0.000 0.457 116 L N 3.819 125.109 121.223 0.112 0.000 2.362 116 L HA 0.691 5.031 4.340 0.001 0.000 0.275 116 L C -1.169 175.718 176.870 0.028 0.000 0.998 116 L CA -0.713 54.193 54.840 0.110 0.000 0.820 116 L CB 1.461 43.651 42.059 0.217 0.000 1.270 116 L HN 0.486 nan 8.230 nan 0.000 0.415 117 K N 4.879 125.222 120.400 -0.095 0.000 2.559 117 K HA 0.553 4.873 4.320 0.001 0.000 0.249 117 K C -1.547 174.917 176.600 -0.227 0.000 0.958 117 K CA -0.277 55.803 56.287 -0.345 0.000 0.901 117 K CB 0.657 32.670 32.500 -0.811 0.000 1.124 117 K HN 0.653 nan 8.250 nan 0.000 0.437 118 L N 2.898 124.020 121.223 -0.169 0.000 2.417 118 L HA 0.738 5.079 4.340 0.001 0.000 0.268 118 L C 0.859 177.652 176.870 -0.128 0.000 1.158 118 L CA 0.479 55.261 54.840 -0.097 0.000 0.819 118 L CB 1.040 43.065 42.059 -0.056 0.000 1.112 118 L HN 0.897 nan 8.230 nan 0.000 0.458 119 G N 0.930 109.687 108.800 -0.070 0.000 2.343 119 G HA2 -0.082 3.879 3.960 0.001 0.000 0.465 119 G HA3 -0.082 3.879 3.960 0.001 0.000 0.465 119 G C -0.828 174.062 174.900 -0.017 0.000 1.282 119 G CA -0.305 44.762 45.100 -0.055 0.000 0.996 119 G HN 0.699 nan 8.290 nan 0.000 0.521 120 S N 0.038 115.742 115.700 0.007 0.000 2.516 120 S HA 0.524 4.994 4.470 0.001 0.000 0.282 120 S C 1.718 176.363 174.600 0.075 0.000 1.286 120 S CA 0.867 59.099 58.200 0.053 0.000 1.066 120 S CB 1.063 64.294 63.200 0.052 0.000 0.884 120 S HN 2.204 nan 8.310 nan 0.000 0.491 121 A N 5.417 128.321 122.820 0.141 0.000 1.968 121 A HA 0.079 4.399 4.320 0.001 0.000 0.217 121 A C 2.101 179.846 177.584 0.269 0.000 1.169 121 A CA 1.016 53.155 52.037 0.170 0.000 0.638 121 A CB -0.710 18.358 19.000 0.113 0.000 0.812 121 A HN 0.905 nan 8.150 nan 0.000 0.446 122 L N -0.581 120.831 121.223 0.315 0.000 2.013 122 L HA -0.268 4.073 4.340 0.001 0.000 0.212 122 L C 2.663 179.612 176.870 0.132 0.000 1.073 122 L CA 1.948 56.899 54.840 0.186 0.000 0.753 122 L CB -0.608 41.474 42.059 0.037 0.000 0.890 122 L HN 0.485 nan 8.230 nan 0.000 0.432 123 E N -0.608 119.655 120.200 0.104 0.000 2.047 123 E HA -0.180 4.171 4.350 0.001 0.000 0.191 123 E C 2.130 178.800 176.600 0.117 0.000 0.987 123 E CA 1.772 58.226 56.400 0.091 0.000 0.799 123 E CB -0.071 29.665 29.700 0.060 0.000 0.752 123 E HN 0.461 nan 8.360 nan 0.000 0.449 124 T N 1.690 116.297 114.554 0.089 0.000 2.720 124 T HA -0.142 4.208 4.350 0.001 0.000 0.268 124 T C 1.942 176.782 174.700 0.233 0.000 1.037 124 T CA 0.891 63.041 62.100 0.083 0.000 1.144 124 T CB -0.140 68.691 68.868 -0.062 0.000 0.864 124 T HN 0.094 nan 8.240 nan 0.000 0.444 125 L N 0.448 121.798 121.223 0.212 0.000 2.109 125 L HA -0.052 4.289 4.340 0.001 0.000 0.207 125 L C 2.844 179.838 176.870 0.207 0.000 1.086 125 L CA 1.016 56.000 54.840 0.241 0.000 0.760 125 L CB -0.488 41.713 42.059 0.237 0.000 0.910 125 L HN 0.197 nan 8.230 nan 0.000 0.437 126 Q N 0.306 120.207 119.800 0.168 0.000 2.079 126 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 126 Q C 2.130 178.220 176.000 0.149 0.000 0.974 126 Q CA 1.718 57.601 55.803 0.133 0.000 0.840 126 Q CB -0.342 28.456 28.738 0.100 0.000 0.898 126 Q HN 0.259 nan 8.270 nan 0.000 0.430 127 V N 0.432 120.459 119.914 0.188 0.000 2.392 127 V HA -0.235 3.885 4.120 0.001 0.000 0.249 127 V C 2.174 178.388 176.094 0.200 0.000 1.059 127 V CA 1.506 63.929 62.300 0.205 0.000 1.051 127 V CB -0.584 31.419 31.823 0.301 0.000 0.658 127 V HN 0.330 nan 8.190 nan 0.000 0.455 128 L N -0.573 120.807 121.223 0.262 0.000 2.056 128 L HA -0.058 4.282 4.340 0.001 0.000 0.207 128 L C 2.104 179.092 176.870 0.198 0.000 1.078 128 L CA 1.724 56.706 54.840 0.237 0.000 0.749 128 L CB -0.455 41.795 42.059 0.318 0.000 0.901 128 L HN 0.211 nan 8.230 nan 0.000 0.433 129 I N -0.523 120.148 120.570 0.169 0.000 2.179 129 I HA -0.294 3.876 4.170 0.001 0.000 0.242 129 I C 1.678 177.864 176.117 0.114 0.000 1.088 129 I CA 1.443 62.818 61.300 0.124 0.000 1.357 129 I CB -0.383 37.675 38.000 0.096 0.000 1.051 129 I HN 0.252 nan 8.210 nan 0.000 0.409 130 D N 0.318 120.783 120.400 0.107 0.000 2.323 130 D HA 0.014 4.654 4.640 0.001 0.000 0.209 130 D C 0.880 177.231 176.300 0.085 0.000 0.973 130 D CA 0.386 54.437 54.000 0.085 0.000 0.874 130 D CB -0.040 40.801 40.800 0.070 0.000 0.930 130 D HN 0.109 nan 8.370 nan 0.000 0.521 131 S N 1.193 116.951 115.700 0.097 0.000 2.546 131 S HA -0.005 4.466 4.470 0.001 0.000 0.290 131 S C 1.425 176.088 174.600 0.104 0.000 1.290 131 S CA 0.008 58.224 58.200 0.028 0.000 1.069 131 S CB 1.184 64.343 63.200 -0.068 0.000 0.846 131 S HN 0.042 nan 8.310 nan 0.000 0.495 132 K N 1.304 121.697 120.400 -0.012 0.000 2.276 132 K HA 0.122 4.442 4.320 0.001 0.000 0.198 132 K C 0.944 177.517 176.600 -0.045 0.000 1.052 132 K CA 0.431 56.761 56.287 0.071 0.000 0.984 132 K CB -0.033 32.482 32.500 0.025 0.000 0.836 132 K HN 0.702 nan 8.250 nan 0.000 0.490 133 S N -0.459 114.982 115.700 -0.432 0.000 2.671 133 S HA 0.737 5.208 4.470 0.001 0.000 0.299 133 S C -0.543 173.324 174.600 -1.221 0.000 1.116 133 S CA -1.012 56.718 58.200 -0.782 0.000 0.912 133 S CB 2.126 65.119 63.200 -0.346 0.000 1.130 133 S HN 0.117 nan 8.310 nan 0.000 0.501 134 A N 2.353 124.454 122.820 -1.197 0.000 2.409 134 A HA 0.642 4.962 4.320 0.001 0.000 0.262 134 A C -2.082 175.166 177.584 -0.560 0.000 1.113 134 A CA -1.385 50.124 52.037 -0.879 0.000 0.790 134 A CB -0.817 17.925 19.000 -0.430 0.000 1.046 134 A HN 0.708 nan 8.150 nan 0.000 0.496 135 P HA 0.053 nan 4.420 nan 0.000 0.270 135 P C 1.041 177.986 177.300 -0.592 0.000 1.223 135 P CA 0.245 62.937 63.100 -0.681 0.000 0.785 135 P CB 0.685 31.665 31.700 -1.200 0.000 0.923 136 S N 1.140 116.635 115.700 -0.343 0.000 2.387 136 S HA -0.166 4.304 4.470 0.001 0.000 0.230 136 S C 1.719 176.318 174.600 -0.002 0.000 1.035 136 S CA 0.960 59.097 58.200 -0.105 0.000 1.014 136 S CB -1.289 61.926 63.200 0.025 0.000 0.836 136 S HN 0.728 nan 8.310 nan 0.000 0.466 137 W N 1.170 122.520 121.300 0.084 0.000 2.800 137 W HA 0.548 5.209 4.660 0.001 0.000 0.249 137 W C 1.485 178.128 176.519 0.207 0.000 1.294 137 W CA 0.273 57.696 57.345 0.129 0.000 1.402 137 W CB -0.539 28.971 29.460 0.083 0.000 1.126 137 W HN 0.465 nan 8.180 nan 0.000 0.652 138 A N 0.718 123.441 122.820 -0.162 0.000 2.469 138 A HA 0.189 4.509 4.320 0.001 0.000 0.245 138 A C 0.836 178.428 177.584 0.012 0.000 1.221 138 A CA -0.079 51.911 52.037 -0.077 0.000 0.946 138 A CB -0.493 18.348 19.000 -0.266 0.000 1.049 138 A HN 0.032 nan 8.150 nan 0.000 0.529 139 S N 0.852 116.571 115.700 0.031 0.000 2.544 139 S HA 0.233 4.704 4.470 0.001 0.000 0.290 139 S C 0.654 175.382 174.600 0.214 0.000 1.276 139 S CA 0.778 59.020 58.200 0.070 0.000 1.075 139 S CB 0.028 63.251 63.200 0.037 0.000 0.849 139 S HN 0.495 nan 8.310 nan 0.000 0.494 140 D N 2.410 122.900 120.400 0.149 0.000 3.077 140 D HA -0.197 4.444 4.640 0.001 0.000 0.212 140 D C -0.164 176.209 176.300 0.121 0.000 1.125 140 D CA 1.550 55.645 54.000 0.159 0.000 0.970 140 D CB -1.474 39.452 40.800 0.210 0.000 1.110 140 D HN 0.527 nan 8.370 nan 0.000 0.419 141 F N 0.500 120.316 119.950 -0.223 0.000 2.453 141 F HA 0.649 5.176 4.527 0.001 0.000 0.239 141 F C 0.408 176.058 175.800 -0.250 0.000 1.013 141 F CA 1.455 59.153 58.000 -0.504 0.000 1.025 141 F CB -0.056 38.293 39.000 -1.085 0.000 1.214 141 F HN 0.064 nan 8.300 nan 0.000 0.681 142 A N -0.697 121.938 122.820 -0.307 0.000 2.567 142 A HA 0.573 4.893 4.320 0.001 0.000 0.291 142 A C -1.873 175.759 177.584 0.080 0.000 1.048 142 A CA 0.012 51.857 52.037 -0.319 0.000 0.661 142 A CB 0.352 18.912 19.000 -0.733 0.000 1.288 142 A HN 0.917 nan 8.150 nan 0.000 0.424 143 F N -1.586 118.285 119.950 -0.133 0.000 2.773 143 F HA 0.808 5.335 4.527 0.001 0.000 0.314 143 F C 0.259 176.027 175.800 -0.053 0.000 1.160 143 F CA -0.147 57.812 58.000 -0.069 0.000 0.920 143 F CB 0.758 39.703 39.000 -0.092 0.000 1.323 143 F HN 2.455 nan 8.300 nan 0.000 0.457 144 G N 0.887 109.759 108.800 0.120 0.000 2.781 144 G HA2 0.111 4.072 3.960 0.001 0.000 0.683 144 G HA3 0.111 4.072 3.960 0.001 0.000 0.683 144 G C -3.254 171.629 174.900 -0.027 0.000 1.390 144 G CA -0.675 44.434 45.100 0.015 0.000 0.850 144 G HN 0.682 nan 8.290 nan 0.000 0.557 145 P HA 0.352 nan 4.420 nan 0.000 0.271 145 P C 0.521 177.787 177.300 -0.057 0.000 1.233 145 P CA 0.941 64.029 63.100 -0.019 0.000 0.789 145 P CB 0.456 32.146 31.700 -0.017 0.000 0.951 146 S N -0.855 114.821 115.700 -0.040 0.000 3.549 146 S HA -0.144 4.327 4.470 0.001 0.000 0.366 146 S C 0.943 175.488 174.600 -0.092 0.000 1.012 146 S CA 1.129 59.296 58.200 -0.055 0.000 1.141 146 S CB -2.125 61.038 63.200 -0.061 0.000 0.910 146 S HN 0.749 nan 8.310 nan 0.000 0.471 147 S N -1.350 114.292 115.700 -0.096 0.000 2.559 147 S HA 0.396 4.866 4.470 0.001 0.000 0.226 147 S C 0.332 174.815 174.600 -0.194 0.000 1.030 147 S CA -0.458 57.636 58.200 -0.177 0.000 0.956 147 S CB 0.469 63.529 63.200 -0.232 0.000 0.900 147 S HN 0.428 nan 8.310 nan 0.000 0.510 148 I N 2.979 123.486 120.570 -0.104 0.000 2.412 148 I HA 0.446 4.616 4.170 0.001 0.000 0.296 148 I C 0.183 176.252 176.117 -0.080 0.000 0.987 148 I CA -0.565 60.655 61.300 -0.134 0.000 1.180 148 I CB 1.536 39.482 38.000 -0.091 0.000 1.340 148 I HN 0.003 nan 8.210 nan 0.000 0.455 149 D N 3.832 124.156 120.400 -0.127 0.000 2.162 149 D HA 0.140 4.780 4.640 0.001 0.000 0.205 149 D C 0.409 176.694 176.300 -0.026 0.000 0.964 149 D CA 1.222 55.179 54.000 -0.073 0.000 0.847 149 D CB 1.006 41.750 40.800 -0.092 0.000 0.988 149 D HN 0.325 nan 8.370 nan 0.000 0.480 150 L N -0.405 120.772 121.223 -0.077 0.000 2.482 150 L HA 0.399 4.739 4.340 0.001 0.000 0.263 150 L C -1.762 175.027 176.870 -0.134 0.000 0.957 150 L CA -0.649 54.170 54.840 -0.035 0.000 0.836 150 L CB 2.120 44.140 42.059 -0.066 0.000 1.324 150 L HN -0.296 nan 8.230 nan 0.000 0.406 151 F N 3.577 123.509 119.950 -0.029 0.000 2.508 151 F HA 0.501 5.029 4.527 0.001 0.000 0.325 151 F C -0.768 175.069 175.800 0.061 0.000 1.090 151 F CA -0.312 57.676 58.000 -0.020 0.000 0.945 151 F CB 2.025 41.024 39.000 -0.002 0.000 1.156 151 F HN 0.270 nan 8.300 nan 0.000 0.463 152 F N 5.399 125.358 119.950 0.015 0.000 2.403 152 F HA 0.527 5.055 4.527 0.001 0.000 0.355 152 F C -1.397 174.445 175.800 0.070 0.000 1.119 152 F CA -1.349 56.699 58.000 0.080 0.000 1.007 152 F CB 1.004 40.072 39.000 0.112 0.000 1.194 152 F HN 0.222 nan 8.300 nan 0.000 0.443 153 L N 6.602 127.583 121.223 -0.404 0.000 2.255 153 L HA 0.434 4.775 4.340 0.001 0.000 0.289 153 L C -0.754 175.644 176.870 -0.786 0.000 1.046 153 L CA 0.398 54.877 54.840 -0.602 0.000 0.816 153 L CB 0.617 42.267 42.059 -0.682 0.000 1.197 153 L HN 0.645 nan 8.230 nan 0.000 0.427 154 D N 3.534 123.573 120.400 -0.601 0.000 3.007 154 D HA 0.445 5.086 4.640 0.001 0.000 0.363 154 D C -0.142 176.091 176.300 -0.112 0.000 1.474 154 D CA 0.456 54.247 54.000 -0.348 0.000 0.767 154 D CB 0.659 41.175 40.800 -0.473 0.000 1.227 154 D HN 0.618 nan 8.370 nan 0.000 0.471 155 A N -0.072 122.704 122.820 -0.074 0.000 3.538 155 A HA 0.503 4.823 4.320 0.001 0.000 0.174 155 A C -0.243 177.405 177.584 0.108 0.000 1.733 155 A CA -0.424 51.609 52.037 -0.008 0.000 0.888 155 A CB 0.041 18.949 19.000 -0.153 0.000 1.804 155 A HN 0.273 nan 8.150 nan 0.000 0.626 156 D N 0.285 120.782 120.400 0.161 0.000 2.401 156 D HA 0.087 4.727 4.640 0.001 0.000 0.254 156 D C 0.119 176.462 176.300 0.072 0.000 1.192 156 D CA -0.312 53.752 54.000 0.107 0.000 0.885 156 D CB 0.982 41.859 40.800 0.128 0.000 1.147 156 D HN 0.317 nan 8.370 nan 0.000 0.478 157 K N 2.814 123.054 120.400 -0.267 0.000 2.097 157 K HA -0.166 4.154 4.320 0.001 0.000 0.205 157 K C 1.789 178.121 176.600 -0.447 0.000 1.050 157 K CA 1.069 56.901 56.287 -0.760 0.000 0.938 157 K CB -0.304 31.498 32.500 -1.164 0.000 0.718 157 K HN 0.789 nan 8.250 nan 0.000 0.442 158 E N 0.656 120.722 120.200 -0.223 0.000 2.265 158 E HA -0.144 4.207 4.350 0.001 0.000 0.196 158 E C 1.054 177.622 176.600 -0.053 0.000 0.996 158 E CA 0.917 57.243 56.400 -0.123 0.000 0.832 158 E CB -0.147 29.512 29.700 -0.069 0.000 0.756 158 E HN 0.080 nan 8.360 nan 0.000 0.491 159 N N -0.469 118.230 118.700 -0.002 0.000 2.336 159 N HA 0.010 4.750 4.740 0.001 0.000 0.189 159 N C 0.529 176.053 175.510 0.024 0.000 1.113 159 N CA 0.072 53.072 53.050 -0.082 0.000 0.858 159 N CB -0.016 38.313 38.487 -0.263 0.000 0.970 159 N HN 0.205 nan 8.380 nan 0.000 0.471 160 Y N 1.897 122.191 120.300 -0.010 0.000 2.114 160 Y HA -0.117 4.433 4.550 0.001 0.000 0.282 160 Y C -0.393 175.622 175.900 0.192 0.000 1.165 160 Y CA 0.963 59.082 58.100 0.032 0.000 1.148 160 Y CB -1.635 36.657 38.460 -0.279 0.000 0.972 160 Y HN 0.193 nan 8.280 nan 0.000 0.504 161 P HA -0.099 nan 4.420 nan 0.000 0.225 161 P C 0.732 178.133 177.300 0.168 0.000 1.148 161 P CA 1.463 64.719 63.100 0.261 0.000 0.779 161 P CB 0.079 31.865 31.700 0.143 0.000 0.780 162 N N -1.123 117.594 118.700 0.028 0.000 2.395 162 N HA -0.064 4.677 4.740 0.001 0.000 0.175 162 N C 1.724 177.184 175.510 -0.084 0.000 1.029 162 N CA 0.815 53.817 53.050 -0.080 0.000 0.897 162 N CB -0.727 37.630 38.487 -0.217 0.000 0.991 162 N HN 0.213 nan 8.380 nan 0.000 0.441 163 Y N 0.384 120.729 120.300 0.075 0.000 2.242 163 Y HA -0.134 4.417 4.550 0.001 0.000 0.291 163 Y C 2.299 178.205 175.900 0.011 0.000 1.137 163 Y CA 0.393 58.495 58.100 0.004 0.000 1.181 163 Y CB -0.882 37.529 38.460 -0.081 0.000 0.989 163 Y HN 0.055 nan 8.280 nan 0.000 0.527 164 Y N 1.905 122.296 120.300 0.151 0.000 2.040 164 Y HA -0.234 4.317 4.550 0.001 0.000 0.275 164 Y C -0.482 175.415 175.900 -0.006 0.000 1.171 164 Y CA 2.002 60.166 58.100 0.106 0.000 1.123 164 Y CB -1.676 36.882 38.460 0.164 0.000 0.963 164 Y HN 0.037 nan 8.280 nan 0.000 0.493 165 P HA -0.184 nan 4.420 nan 0.000 0.216 165 P C 1.760 178.957 177.300 -0.172 0.000 1.150 165 P CA 1.963 64.953 63.100 -0.182 0.000 0.837 165 P CB -0.262 31.416 31.700 -0.037 0.000 0.786 166 L N -1.202 119.961 121.223 -0.100 0.000 2.093 166 L HA -0.112 4.229 4.340 0.001 0.000 0.208 166 L C 2.792 179.549 176.870 -0.189 0.000 1.085 166 L CA 1.171 55.967 54.840 -0.074 0.000 0.755 166 L CB -0.916 41.156 42.059 0.023 0.000 0.904 166 L HN -0.144 nan 8.230 nan 0.000 0.435 167 I N -0.458 119.885 120.570 -0.378 0.000 2.179 167 I HA -0.300 3.871 4.170 0.001 0.000 0.242 167 I C 2.417 178.235 176.117 -0.498 0.000 1.088 167 I CA 1.122 61.932 61.300 -0.817 0.000 1.357 167 I CB -0.173 37.311 38.000 -0.861 0.000 1.051 167 I HN 0.178 nan 8.210 nan 0.000 0.409 168 L N 0.740 121.710 121.223 -0.422 0.000 2.141 168 L HA -0.182 4.158 4.340 0.001 0.000 0.209 168 L C 2.371 179.133 176.870 -0.181 0.000 1.094 168 L CA 1.762 56.402 54.840 -0.332 0.000 0.763 168 L CB -0.659 41.111 42.059 -0.481 0.000 0.908 168 L HN 0.119 nan 8.230 nan 0.000 0.437 169 K N -0.933 119.378 120.400 -0.149 0.000 2.062 169 K HA -0.076 4.244 4.320 0.001 0.000 0.205 169 K C 2.016 178.604 176.600 -0.019 0.000 1.051 169 K CA 1.136 57.381 56.287 -0.070 0.000 0.941 169 K CB -0.088 32.382 32.500 -0.050 0.000 0.719 169 K HN 0.243 nan 8.250 nan 0.000 0.440 170 L N 0.784 122.018 121.223 0.019 0.000 2.217 170 L HA 0.039 4.380 4.340 0.001 0.000 0.211 170 L C 0.593 177.555 176.870 0.152 0.000 1.107 170 L CA 0.129 55.049 54.840 0.134 0.000 0.783 170 L CB -0.083 42.173 42.059 0.329 0.000 0.919 170 L HN 0.140 nan 8.230 nan 0.000 0.442 171 L N 0.947 122.248 121.223 0.130 0.000 2.416 171 L HA 0.051 4.391 4.340 0.001 0.000 0.272 171 L C 0.473 177.357 176.870 0.025 0.000 1.161 171 L CA 0.048 54.958 54.840 0.117 0.000 0.845 171 L CB 0.518 42.630 42.059 0.089 0.000 1.119 171 L HN 0.086 nan 8.230 nan 0.000 0.464 172 K N 3.926 124.329 120.400 0.005 0.000 2.319 172 K HA 0.174 4.494 4.320 0.001 0.000 0.265 172 K C -2.264 174.326 176.600 -0.015 0.000 1.000 172 K CA -1.547 54.726 56.287 -0.024 0.000 0.943 172 K CB -0.027 32.448 32.500 -0.042 0.000 0.950 172 K HN 0.285 nan 8.250 nan 0.000 0.485 173 P HA -0.091 nan 4.420 nan 0.000 0.264 173 P C 0.578 177.871 177.300 -0.011 0.000 1.183 173 P CA 0.932 64.022 63.100 -0.018 0.000 0.763 173 P CB 0.493 32.179 31.700 -0.022 0.000 0.807 174 G N 1.629 110.427 108.800 -0.002 0.000 2.205 174 G HA2 -0.195 3.766 3.960 0.001 0.000 0.261 174 G HA3 -0.195 3.766 3.960 0.001 0.000 0.261 174 G C 0.690 175.598 174.900 0.014 0.000 0.980 174 G CA -0.057 45.045 45.100 0.004 0.000 0.632 174 G HN 0.897 nan 8.290 nan 0.000 0.533 175 G N -0.669 108.141 108.800 0.017 0.000 2.636 175 G HA2 0.574 4.534 3.960 0.001 0.000 0.246 175 G HA3 0.574 4.534 3.960 0.001 0.000 0.246 175 G C -0.402 174.536 174.900 0.063 0.000 1.216 175 G CA 0.225 45.347 45.100 0.037 0.000 0.854 175 G HN 1.104 nan 8.290 nan 0.000 0.572 176 L N 0.404 121.679 121.223 0.088 0.000 2.356 176 L HA 0.639 4.980 4.340 0.001 0.000 0.277 176 L C -0.805 176.170 176.870 0.175 0.000 0.996 176 L CA -1.026 53.882 54.840 0.112 0.000 0.822 176 L CB 1.866 43.978 42.059 0.090 0.000 1.256 176 L HN 0.434 nan 8.230 nan 0.000 0.413 177 L N 6.455 127.790 121.223 0.187 0.000 2.282 177 L HA 0.610 4.951 4.340 0.001 0.000 0.288 177 L C -1.029 175.994 176.870 0.255 0.000 1.033 177 L CA 0.042 55.023 54.840 0.235 0.000 0.807 177 L CB 0.930 43.113 42.059 0.206 0.000 1.209 177 L HN 0.541 nan 8.230 nan 0.000 0.423 178 I N 5.827 126.582 120.570 0.308 0.000 2.328 178 I HA 0.556 4.726 4.170 0.001 0.000 0.287 178 I C 0.005 176.321 176.117 0.332 0.000 1.012 178 I CA -0.552 60.973 61.300 0.376 0.000 1.195 178 I CB 1.434 39.730 38.000 0.495 0.000 1.350 178 I HN 0.804 nan 8.210 nan 0.000 0.464 179 A N 4.799 127.773 122.820 0.258 0.000 2.271 179 A HA 0.496 4.817 4.320 0.001 0.000 0.317 179 A C -0.723 176.942 177.584 0.134 0.000 1.245 179 A CA -0.520 51.556 52.037 0.064 0.000 0.857 179 A CB 0.895 19.953 19.000 0.096 0.000 1.175 179 A HN 0.658 nan 8.150 nan 0.000 0.512 180 D N 0.943 121.344 120.400 0.001 0.000 2.294 180 D HA 0.380 5.020 4.640 0.001 0.000 0.250 180 D C 0.369 176.767 176.300 0.163 0.000 1.058 180 D CA 0.488 54.566 54.000 0.131 0.000 0.950 180 D CB 0.414 41.235 40.800 0.035 0.000 1.158 180 D HN 0.630 nan 8.370 nan 0.000 0.453 181 N N -0.005 118.804 118.700 0.181 0.000 2.782 181 N HA -0.219 4.522 4.740 0.001 0.000 0.251 181 N C 0.917 176.507 175.510 0.133 0.000 1.101 181 N CA 0.674 53.834 53.050 0.184 0.000 0.764 181 N CB -1.203 37.361 38.487 0.128 0.000 1.122 181 N HN 0.236 nan 8.380 nan 0.000 0.561 182 V N -3.006 117.004 119.914 0.159 0.000 3.078 182 V HA -0.021 4.099 4.120 0.001 0.000 0.265 182 V C 1.442 177.623 176.094 0.146 0.000 1.122 182 V CA 1.467 63.863 62.300 0.160 0.000 1.141 182 V CB -0.293 31.672 31.823 0.237 0.000 0.735 182 V HN 0.424 nan 8.190 nan 0.000 0.498 183 L N -1.942 119.378 121.223 0.161 0.000 2.556 183 L HA 0.298 4.638 4.340 0.001 0.000 0.226 183 L C 1.204 178.198 176.870 0.206 0.000 1.089 183 L CA 0.003 54.928 54.840 0.142 0.000 0.864 183 L CB -0.088 42.028 42.059 0.095 0.000 1.067 183 L HN 0.494 nan 8.230 nan 0.000 0.477 184 W N 3.161 124.430 121.300 -0.052 0.000 6.880 184 W HA -0.343 4.318 4.660 0.001 0.000 0.423 184 W C 0.377 176.834 176.519 -0.103 0.000 1.695 184 W CA 0.493 57.784 57.345 -0.090 0.000 1.126 184 W CB -0.796 28.597 29.460 -0.112 0.000 2.925 184 W HN 0.453 nan 8.180 nan 0.000 1.530 185 D N 0.581 120.926 120.400 -0.091 0.000 2.882 185 D HA -0.216 4.424 4.640 0.001 0.000 0.229 185 D C 1.230 177.448 176.300 -0.137 0.000 1.167 185 D CA 2.977 56.871 54.000 -0.178 0.000 0.759 185 D CB -1.141 39.456 40.800 -0.339 0.000 1.088 185 D HN 1.017 nan 8.370 nan 0.000 0.425 186 G N -1.713 107.054 108.800 -0.054 0.000 2.179 186 G HA2 -0.377 3.583 3.960 0.001 0.000 0.260 186 G HA3 -0.377 3.583 3.960 0.001 0.000 0.260 186 G C 1.222 176.086 174.900 -0.060 0.000 0.977 186 G CA 1.155 46.230 45.100 -0.042 0.000 0.641 186 G HN 1.251 nan 8.290 nan 0.000 0.533 187 S N 0.071 115.698 115.700 -0.122 0.000 2.447 187 S HA -0.031 4.439 4.470 0.001 0.000 0.233 187 S C 2.588 177.198 174.600 0.018 0.000 1.006 187 S CA 2.215 60.305 58.200 -0.184 0.000 0.957 187 S CB -0.540 62.426 63.200 -0.390 0.000 0.773 187 S HN 1.759 nan 8.310 nan 0.000 0.507 188 V N -0.106 119.854 119.914 0.076 0.000 2.469 188 V HA 0.071 4.191 4.120 0.001 0.000 0.251 188 V C 2.471 178.598 176.094 0.055 0.000 1.064 188 V CA 1.497 63.847 62.300 0.083 0.000 1.066 188 V CB -1.612 30.262 31.823 0.085 0.000 0.667 188 V HN 0.571 nan 8.190 nan 0.000 0.461 189 A N -0.306 122.538 122.820 0.040 0.000 2.251 189 A HA 0.132 4.452 4.320 0.001 0.000 0.209 189 A C 1.054 178.664 177.584 0.044 0.000 1.187 189 A CA 0.747 52.802 52.037 0.030 0.000 0.823 189 A CB -0.334 18.676 19.000 0.016 0.000 0.846 189 A HN 0.585 nan 8.150 nan 0.000 0.486 190 D N 0.229 120.674 120.400 0.075 0.000 2.460 190 D HA 0.343 4.983 4.640 0.001 0.000 0.232 190 D C 0.792 177.168 176.300 0.127 0.000 1.079 190 D CA -0.381 53.687 54.000 0.113 0.000 0.864 190 D CB 0.622 41.540 40.800 0.196 0.000 1.048 190 D HN 0.141 nan 8.370 nan 0.000 0.523 191 L N 2.105 123.371 121.223 0.071 0.000 2.456 191 L HA -0.083 4.257 4.340 0.001 0.000 0.224 191 L C 1.924 178.814 176.870 0.033 0.000 1.148 191 L CA 0.380 55.252 54.840 0.053 0.000 0.825 191 L CB -0.182 41.895 42.059 0.030 0.000 0.937 191 L HN 0.286 nan 8.230 nan 0.000 0.450 192 S N -2.000 113.705 115.700 0.009 0.000 2.419 192 S HA -0.086 4.385 4.470 0.001 0.000 0.233 192 S C 0.805 175.308 174.600 -0.162 0.000 1.016 192 S CA 0.605 58.755 58.200 -0.083 0.000 0.974 192 S CB -0.301 62.817 63.200 -0.135 0.000 0.786 192 S HN 0.418 nan 8.310 nan 0.000 0.492 193 H N 1.962 121.042 119.070 0.017 0.000 2.864 193 H HA 0.258 4.815 4.556 0.001 0.000 0.281 193 H C 0.285 175.636 175.328 0.040 0.000 1.093 193 H CA 0.241 56.307 56.048 0.029 0.000 1.453 193 H CB 0.500 30.284 29.762 0.037 0.000 1.462 193 H HN 0.267 nan 8.280 nan 0.000 0.480 194 Q N 2.534 122.398 119.800 0.107 0.000 2.089 194 Q HA 0.108 4.448 4.340 0.001 0.000 0.248 194 Q C -0.233 175.812 176.000 0.076 0.000 0.828 194 Q CA -0.338 55.509 55.803 0.074 0.000 1.102 194 Q CB 0.854 29.611 28.738 0.032 0.000 1.221 194 Q HN 0.676 nan 8.270 nan 0.000 0.455 195 E N 1.030 121.302 120.200 0.120 0.000 2.398 195 E HA 0.019 4.369 4.350 0.001 0.000 0.263 195 E C -1.602 175.047 176.600 0.082 0.000 1.046 195 E CA -1.340 55.127 56.400 0.112 0.000 0.908 195 E CB 0.365 30.168 29.700 0.171 0.000 0.963 195 E HN -0.077 nan 8.360 nan 0.000 0.431 196 P HA -0.244 nan 4.420 nan 0.000 0.217 196 P C 0.989 178.269 177.300 -0.032 0.000 1.148 196 P CA 1.659 64.766 63.100 0.013 0.000 0.828 196 P CB 0.149 31.856 31.700 0.011 0.000 0.783 197 S N -1.923 113.764 115.700 -0.021 0.000 2.357 197 S HA -0.124 4.347 4.470 0.001 0.000 0.221 197 S C 1.925 176.328 174.600 -0.329 0.000 1.031 197 S CA 1.817 59.895 58.200 -0.204 0.000 0.982 197 S CB -1.957 61.190 63.200 -0.088 0.000 0.853 197 S HN 0.097 nan 8.310 nan 0.000 0.458 198 T N 2.532 117.070 114.554 -0.026 0.000 2.720 198 T HA -0.039 4.311 4.350 0.001 0.000 0.268 198 T C 1.926 176.614 174.700 -0.020 0.000 1.037 198 T CA 1.437 63.572 62.100 0.058 0.000 1.144 198 T CB -0.689 68.338 68.868 0.264 0.000 0.864 198 T HN 0.270 nan 8.240 nan 0.000 0.444 199 V N 1.523 121.432 119.914 -0.008 0.000 2.295 199 V HA -0.095 4.026 4.120 0.001 0.000 0.246 199 V C 2.921 178.993 176.094 -0.037 0.000 1.049 199 V CA 1.973 64.269 62.300 -0.007 0.000 1.024 199 V CB -1.476 30.351 31.823 0.007 0.000 0.648 199 V HN 0.593 nan 8.190 nan 0.000 0.447 200 G N 0.120 108.867 108.800 -0.087 0.000 2.476 200 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 200 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 200 G C 1.575 176.433 174.900 -0.070 0.000 1.164 200 G CA 1.352 46.401 45.100 -0.085 0.000 0.768 200 G HN 0.493 nan 8.290 nan 0.000 0.560 201 I N 0.020 120.447 120.570 -0.238 0.000 2.179 201 I HA -0.168 4.003 4.170 0.001 0.000 0.242 201 I C 3.060 179.208 176.117 0.053 0.000 1.088 201 I CA 1.047 62.244 61.300 -0.172 0.000 1.357 201 I CB -0.271 37.480 38.000 -0.415 0.000 1.051 201 I HN 0.082 nan 8.210 nan 0.000 0.409 202 R N 0.940 121.448 120.500 0.014 0.000 2.083 202 R HA -0.199 4.141 4.340 0.001 0.000 0.237 202 R C 2.359 178.687 176.300 0.048 0.000 1.137 202 R CA 1.579 57.703 56.100 0.040 0.000 0.951 202 R CB -0.323 29.994 30.300 0.028 0.000 0.851 202 R HN 0.378 nan 8.270 nan 0.000 0.434 203 K N -0.278 120.151 120.400 0.049 0.000 2.057 203 K HA -0.180 4.140 4.320 0.001 0.000 0.207 203 K C 1.950 178.577 176.600 0.045 0.000 1.049 203 K CA 1.505 57.817 56.287 0.041 0.000 0.931 203 K CB -0.299 32.228 32.500 0.044 0.000 0.714 203 K HN 0.095 nan 8.250 nan 0.000 0.440 204 F N 2.868 122.795 119.950 -0.038 0.000 2.069 204 F HA -0.245 4.282 4.527 0.001 0.000 0.298 204 F C 1.784 177.517 175.800 -0.112 0.000 1.113 204 F CA 1.565 59.524 58.000 -0.068 0.000 1.214 204 F CB -0.275 38.775 39.000 0.084 0.000 0.978 204 F HN 0.022 nan 8.300 nan 0.000 0.474 205 N N 0.650 119.384 118.700 0.057 0.000 2.149 205 N HA -0.229 4.511 4.740 0.001 0.000 0.188 205 N C 1.884 177.326 175.510 -0.114 0.000 1.019 205 N CA 1.598 54.622 53.050 -0.044 0.000 0.857 205 N CB -0.636 37.894 38.487 0.073 0.000 0.997 205 N HN 0.593 nan 8.380 nan 0.000 0.426 206 E N 0.688 120.843 120.200 -0.075 0.000 2.047 206 E HA -0.073 4.278 4.350 0.001 0.000 0.191 206 E C 2.041 178.594 176.600 -0.078 0.000 0.987 206 E CA 0.517 56.900 56.400 -0.029 0.000 0.799 206 E CB -0.060 29.633 29.700 -0.012 0.000 0.752 206 E HN 0.230 nan 8.360 nan 0.000 0.449 207 L N 0.350 121.445 121.223 -0.212 0.000 2.012 207 L HA -0.225 4.116 4.340 0.001 0.000 0.210 207 L C 2.568 179.200 176.870 -0.397 0.000 1.073 207 L CA 1.042 55.700 54.840 -0.304 0.000 0.748 207 L CB -0.372 41.413 42.059 -0.457 0.000 0.891 207 L HN 0.137 nan 8.230 nan 0.000 0.431 208 V N -1.143 118.396 119.914 -0.624 0.000 2.295 208 V HA -0.348 3.773 4.120 0.001 0.000 0.246 208 V C 2.191 178.197 176.094 -0.147 0.000 1.049 208 V CA 1.964 63.974 62.300 -0.483 0.000 1.024 208 V CB -0.700 30.766 31.823 -0.594 0.000 0.648 208 V HN 0.415 nan 8.190 nan 0.000 0.447 209 Y N 1.683 121.867 120.300 -0.194 0.000 2.207 209 Y HA -0.190 4.361 4.550 0.001 0.000 0.287 209 Y C 2.235 178.094 175.900 -0.068 0.000 1.156 209 Y CA 1.854 59.895 58.100 -0.098 0.000 1.182 209 Y CB -0.189 38.226 38.460 -0.075 0.000 0.979 209 Y HN 0.323 nan 8.280 nan 0.000 0.521 210 N N 0.075 118.698 118.700 -0.129 0.000 2.280 210 N HA -0.042 4.699 4.740 0.001 0.000 0.192 210 N C -0.532 174.904 175.510 -0.124 0.000 1.109 210 N CA 0.340 53.288 53.050 -0.171 0.000 0.855 210 N CB -0.031 38.427 38.487 -0.048 0.000 0.974 210 N HN 0.287 nan 8.380 nan 0.000 0.482 211 D N 0.745 121.088 120.400 -0.096 0.000 2.339 211 D HA 0.075 4.716 4.640 0.001 0.000 0.241 211 D C 1.064 177.337 176.300 -0.045 0.000 1.183 211 D CA -0.105 53.878 54.000 -0.029 0.000 0.859 211 D CB 0.879 41.717 40.800 0.063 0.000 1.067 211 D HN 0.076 nan 8.370 nan 0.000 0.484 212 S N 3.208 118.882 115.700 -0.044 0.000 2.522 212 S HA -0.031 4.440 4.470 0.001 0.000 0.227 212 S C 1.872 176.458 174.600 -0.024 0.000 0.986 212 S CA 0.022 58.194 58.200 -0.046 0.000 0.929 212 S CB -0.151 63.022 63.200 -0.045 0.000 0.769 212 S HN 0.573 nan 8.310 nan 0.000 0.529 213 L N 1.687 122.905 121.223 -0.009 0.000 2.554 213 L HA 0.244 4.584 4.340 0.001 0.000 0.226 213 L C 0.767 177.640 176.870 0.004 0.000 1.137 213 L CA -0.001 54.836 54.840 -0.006 0.000 0.863 213 L CB -0.152 41.900 42.059 -0.012 0.000 0.985 213 L HN 0.438 nan 8.230 nan 0.000 0.451 214 V N -5.359 114.565 119.914 0.017 0.000 3.141 214 V HA 0.604 4.724 4.120 0.001 0.000 0.312 214 V C -1.310 174.796 176.094 0.020 0.000 1.157 214 V CA -1.002 61.318 62.300 0.033 0.000 1.041 214 V CB 2.797 34.669 31.823 0.081 0.000 1.071 214 V HN -0.169 nan 8.190 nan 0.000 0.441 215 D N 0.563 120.984 120.400 0.035 0.000 2.340 215 D HA 0.683 5.323 4.640 0.001 0.000 0.240 215 D C -1.222 175.116 176.300 0.064 0.000 1.001 215 D CA -0.166 53.856 54.000 0.037 0.000 0.888 215 D CB 2.628 43.451 40.800 0.038 0.000 1.310 215 D HN 0.674 nan 8.370 nan 0.000 0.474 216 V N 0.437 120.396 119.914 0.074 0.000 2.709 216 V HA 0.566 4.687 4.120 0.001 0.000 0.308 216 V C -1.228 174.935 176.094 0.114 0.000 1.062 216 V CA -0.291 62.070 62.300 0.101 0.000 0.901 216 V CB 2.028 33.911 31.823 0.100 0.000 1.003 216 V HN 0.495 nan 8.190 nan 0.000 0.425 217 S N 6.340 122.118 115.700 0.130 0.000 2.659 217 S HA 0.573 5.044 4.470 0.001 0.000 0.312 217 S C -0.999 173.693 174.600 0.152 0.000 1.114 217 S CA -0.553 57.726 58.200 0.133 0.000 1.063 217 S CB 1.134 64.416 63.200 0.136 0.000 0.996 217 S HN 0.873 nan 8.310 nan 0.000 0.478 218 L N 6.763 128.063 121.223 0.130 0.000 2.270 218 L HA 0.582 4.923 4.340 0.001 0.000 0.286 218 L C -1.019 175.916 176.870 0.109 0.000 1.059 218 L CA -0.523 54.396 54.840 0.131 0.000 0.839 218 L CB 0.727 42.850 42.059 0.106 0.000 1.221 218 L HN 0.461 nan 8.230 nan 0.000 0.431 219 V N 6.928 126.917 119.914 0.125 0.000 2.432 219 V HA 0.291 4.411 4.120 0.001 0.000 0.275 219 V C -1.668 174.445 176.094 0.032 0.000 1.043 219 V CA -1.235 61.106 62.300 0.069 0.000 0.925 219 V CB 1.198 33.060 31.823 0.066 0.000 0.985 219 V HN 0.657 nan 8.190 nan 0.000 0.466 220 P HA 0.222 nan 4.420 nan 0.000 0.228 220 P C -0.217 177.064 177.300 -0.031 0.000 1.748 220 P CA 0.276 63.377 63.100 0.002 0.000 0.909 220 P CB 0.171 31.873 31.700 0.003 0.000 1.882 221 I N -0.330 120.204 120.570 -0.060 0.000 2.437 221 I HA 0.485 4.655 4.170 0.001 0.000 0.298 221 I C 0.871 176.985 176.117 -0.006 0.000 0.984 221 I CA -0.176 61.068 61.300 -0.093 0.000 1.214 221 I CB 1.570 39.401 38.000 -0.282 0.000 1.365 221 I HN 0.271 nan 8.210 nan 0.000 0.469 222 A N 5.590 128.413 122.820 0.005 0.000 5.308 222 A HA -0.377 3.944 4.320 0.001 0.000 0.321 222 A C 0.831 178.443 177.584 0.047 0.000 1.849 222 A CA 1.568 53.628 52.037 0.039 0.000 0.713 222 A CB -1.707 17.342 19.000 0.082 0.000 1.360 222 A HN 0.867 nan 8.150 nan 0.000 0.384 223 D N 0.902 121.352 120.400 0.084 0.000 2.587 223 D HA 0.456 5.096 4.640 0.001 0.000 0.233 223 D C 0.389 176.763 176.300 0.123 0.000 1.213 223 D CA 2.111 56.168 54.000 0.095 0.000 0.827 223 D CB -0.574 40.301 40.800 0.125 0.000 1.006 223 D HN 2.064 nan 8.370 nan 0.000 0.490 224 G N -0.221 108.644 108.800 0.108 0.000 3.172 224 G HA2 -0.064 3.897 3.960 0.001 0.000 0.686 224 G HA3 -0.064 3.897 3.960 0.001 0.000 0.686 224 G C -0.847 174.158 174.900 0.175 0.000 1.009 224 G CA -0.376 44.799 45.100 0.125 0.000 0.787 224 G HN 0.291 nan 8.290 nan 0.000 0.559 225 V N 2.206 122.235 119.914 0.192 0.000 2.482 225 V HA 0.651 4.771 4.120 0.001 0.000 0.295 225 V C 0.460 176.725 176.094 0.285 0.000 1.026 225 V CA -0.624 61.845 62.300 0.282 0.000 0.856 225 V CB 1.951 34.002 31.823 0.381 0.000 1.001 225 V HN 1.005 nan 8.190 nan 0.000 0.424 226 S N 5.607 121.482 115.700 0.292 0.000 2.475 226 S HA 0.625 5.096 4.470 0.001 0.000 0.281 226 S C -0.254 174.516 174.600 0.283 0.000 1.198 226 S CA -0.441 57.925 58.200 0.276 0.000 1.063 226 S CB 0.649 64.031 63.200 0.304 0.000 0.972 226 S HN 0.530 nan 8.310 nan 0.000 0.486 227 L N 4.176 125.547 121.223 0.246 0.000 2.255 227 L HA 0.474 4.815 4.340 0.001 0.000 0.289 227 L C -0.867 176.110 176.870 0.177 0.000 1.046 227 L CA -0.651 54.317 54.840 0.214 0.000 0.816 227 L CB 0.901 43.079 42.059 0.198 0.000 1.197 227 L HN 0.309 nan 8.230 nan 0.000 0.427 228 V N 4.325 124.347 119.914 0.181 0.000 2.304 228 V HA 0.362 4.483 4.120 0.001 0.000 0.278 228 V C 0.152 176.324 176.094 0.130 0.000 1.018 228 V CA -0.590 61.804 62.300 0.157 0.000 0.814 228 V CB 1.461 33.402 31.823 0.197 0.000 1.021 228 V HN 0.678 nan 8.190 nan 0.000 0.440 229 R N 4.022 124.581 120.500 0.098 0.000 2.229 229 R HA 0.383 4.723 4.340 0.001 0.000 0.328 229 R C 0.025 176.357 176.300 0.053 0.000 1.009 229 R CA -0.675 55.469 56.100 0.073 0.000 0.864 229 R CB 0.930 31.267 30.300 0.061 0.000 1.085 229 R HN 0.665 nan 8.270 nan 0.000 0.453 230 K N 4.566 124.990 120.400 0.040 0.000 2.379 230 K HA 0.074 4.394 4.320 0.001 0.000 0.284 230 K C -0.387 176.219 176.600 0.010 0.000 1.044 230 K CA -0.100 56.196 56.287 0.014 0.000 0.974 230 K CB 0.614 33.111 32.500 -0.004 0.000 0.962 230 K HN 0.532 nan 8.250 nan 0.000 0.474 231 R N 3.155 123.657 120.500 0.004 0.000 2.615 231 R HA 0.206 4.547 4.340 0.001 0.000 0.270 231 R C 0.101 176.397 176.300 -0.006 0.000 1.081 231 R CA -0.572 55.529 56.100 0.001 0.000 1.154 231 R CB 0.425 30.725 30.300 -0.001 0.000 1.063 231 R HN 0.504 nan 8.270 nan 0.000 0.519 232 L N 2.166 123.386 121.223 -0.006 0.000 2.464 232 L HA 0.203 4.543 4.340 0.001 0.000 0.264 232 L C 1.156 178.019 176.870 -0.013 0.000 1.199 232 L CA 0.491 55.325 54.840 -0.010 0.000 0.818 232 L CB 0.039 42.093 42.059 -0.009 0.000 1.102 232 L HN 0.946 nan 8.230 nan 0.000 0.473 233 E N 0.000 120.191 120.200 -0.016 0.000 2.725 233 E HA 0.000 4.350 4.350 0.001 0.000 0.291 233 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 233 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440