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 1rwl_1_A DATA FIRST_RESID 11 DATA SEQUENCE GQTVLPFTGI DFRLSPSGVA VDSAGNVYVT SEGMYGRVVK LAXXXXGTTV DATA SEQUENCE LPFNGLYQPQ GLAVDGAGTV YVTDFNNRVV TLAAGSNNQT VLPFDGLNYP DATA SEQUENCE EGLAVDTQGA VYVADRGNNR VVKLAAGSKT QTVLPFTGLN DPDGVAVDNS DATA SEQUENCE GNVYVTDTDN NRVVKLEAES NNQVVLPFTD ITAPWGIAVD EAGTVYVTEH DATA SEQUENCE NTNQVVKLLA GSTTSTVLPF TGLNTPLAVA VDSDRTVYVA DRGNDRVVKL DATA SEQUENCE TSLEHHHH 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 11 G C 0.000 174.862 174.900 -0.064 0.000 0.946 11 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 12 Q N 1.433 121.182 119.800 -0.086 0.000 2.474 12 Q HA 0.491 4.824 4.340 -0.011 0.000 0.256 12 Q C -0.266 175.728 176.000 -0.010 0.000 1.048 12 Q CA 0.771 56.536 55.803 -0.064 0.000 0.922 12 Q CB 0.442 29.171 28.738 -0.014 0.000 1.288 12 Q HN 0.265 nan 8.270 nan 0.000 0.484 13 T N -1.682 112.875 114.554 0.004 0.000 2.907 13 T HA 0.561 4.904 4.350 -0.011 0.000 0.292 13 T C -0.438 174.289 174.700 0.045 0.000 1.043 13 T CA -0.944 61.166 62.100 0.016 0.000 1.003 13 T CB 1.572 70.439 68.868 -0.003 0.000 1.084 13 T HN 0.438 nan 8.240 nan 0.000 0.483 14 V N 2.991 122.932 119.914 0.045 0.000 2.407 14 V HA 0.312 4.426 4.120 -0.011 0.000 0.278 14 V C 0.016 176.143 176.094 0.054 0.000 1.037 14 V CA -0.919 61.420 62.300 0.066 0.000 0.900 14 V CB 0.780 32.638 31.823 0.058 0.000 0.983 14 V HN 0.747 nan 8.190 nan 0.000 0.459 15 L N 8.543 129.817 121.223 0.085 0.000 2.453 15 L HA 0.271 4.604 4.340 -0.011 0.000 0.272 15 L C -1.680 175.179 176.870 -0.020 0.000 1.182 15 L CA -1.088 53.760 54.840 0.013 0.000 0.858 15 L CB 0.188 42.269 42.059 0.037 0.000 1.120 15 L HN 0.505 nan 8.230 nan 0.000 0.474 16 P HA 0.158 nan 4.420 nan 0.000 0.226 16 P C -0.752 176.438 177.300 -0.183 0.000 1.832 16 P CA -0.395 62.647 63.100 -0.096 0.000 1.092 16 P CB -0.310 31.336 31.700 -0.090 0.000 1.873 17 F N 2.113 122.046 119.950 -0.028 0.000 2.502 17 F HA 0.164 4.683 4.527 -0.012 0.000 0.371 17 F C 1.777 177.538 175.800 -0.066 0.000 1.083 17 F CA 0.755 58.727 58.000 -0.047 0.000 1.174 17 F CB 0.393 39.362 39.000 -0.052 0.000 1.096 17 F HN 0.160 nan 8.300 nan 0.000 0.545 18 T N -0.612 113.971 114.554 0.048 0.000 2.927 18 T HA 0.644 4.988 4.350 -0.011 0.000 0.286 18 T C 0.653 175.347 174.700 -0.010 0.000 1.040 18 T CA -0.512 61.591 62.100 0.004 0.000 1.010 18 T CB 1.586 70.442 68.868 -0.020 0.000 1.177 18 T HN 1.077 nan 8.240 nan 0.000 0.546 19 G N -0.248 108.533 108.800 -0.032 0.000 2.295 19 G HA2 -0.128 3.825 3.960 -0.011 0.000 0.287 19 G HA3 -0.128 3.825 3.960 -0.011 0.000 0.287 19 G C -0.151 174.706 174.900 -0.070 0.000 1.055 19 G CA 0.107 45.186 45.100 -0.035 0.000 0.922 19 G HN 1.032 nan 8.290 nan 0.000 0.503 20 I N 0.637 121.114 120.570 -0.154 0.000 2.545 20 I HA 0.441 4.604 4.170 -0.011 0.000 0.292 20 I C 0.661 176.563 176.117 -0.359 0.000 1.040 20 I CA -0.602 60.473 61.300 -0.375 0.000 1.068 20 I CB 1.695 39.374 38.000 -0.535 0.000 1.251 20 I HN 0.374 nan 8.210 nan 0.000 0.424 21 D N 2.935 123.140 120.400 -0.325 0.000 2.369 21 D HA 0.072 4.705 4.640 -0.011 0.000 0.211 21 D C -0.081 176.260 176.300 0.068 0.000 1.077 21 D CA 0.310 54.290 54.000 -0.033 0.000 0.842 21 D CB 0.222 41.096 40.800 0.122 0.000 0.947 21 D HN 0.448 nan 8.370 nan 0.000 0.509 22 F N -0.748 119.210 119.950 0.014 0.000 2.599 22 F HA 0.555 5.076 4.527 -0.011 0.000 0.311 22 F C 0.107 175.904 175.800 -0.006 0.000 1.076 22 F CA -1.727 56.279 58.000 0.011 0.000 0.937 22 F CB 1.017 40.029 39.000 0.019 0.000 1.282 22 F HN -0.480 nan 8.300 nan 0.000 0.460 23 R N 1.723 122.298 120.500 0.124 0.000 2.570 23 R HA 0.111 4.444 4.340 -0.011 0.000 0.277 23 R C 0.985 177.346 176.300 0.102 0.000 1.039 23 R CA -0.402 55.724 56.100 0.043 0.000 1.065 23 R CB 0.646 30.969 30.300 0.038 0.000 0.964 23 R HN 0.810 nan 8.270 nan 0.000 0.428 24 L N 2.454 123.663 121.223 -0.023 0.000 2.042 24 L HA -0.173 4.160 4.340 -0.011 0.000 0.210 24 L C 0.392 177.253 176.870 -0.014 0.000 1.076 24 L CA 1.732 56.545 54.840 -0.046 0.000 0.749 24 L CB -0.280 41.667 42.059 -0.188 0.000 0.893 24 L HN 0.816 nan 8.230 nan 0.000 0.432 25 S N -0.101 115.576 115.700 -0.038 0.000 3.477 25 S HA -0.108 4.355 4.470 -0.011 0.000 0.371 25 S C -2.288 172.250 174.600 -0.103 0.000 0.965 25 S CA 0.451 58.613 58.200 -0.063 0.000 1.239 25 S CB -1.857 61.317 63.200 -0.043 0.000 0.918 25 S HN 0.482 nan 8.310 nan 0.000 0.498 26 P HA 0.217 nan 4.420 nan 0.000 0.275 26 P C 0.702 177.915 177.300 -0.144 0.000 1.276 26 P CA -0.161 62.854 63.100 -0.141 0.000 0.782 26 P CB 1.093 32.702 31.700 -0.152 0.000 0.851 27 S N 2.332 117.947 115.700 -0.141 0.000 2.503 27 S HA 0.336 4.800 4.470 -0.011 0.000 0.215 27 S C 0.909 175.450 174.600 -0.098 0.000 1.003 27 S CA 0.151 58.262 58.200 -0.150 0.000 0.910 27 S CB -0.022 63.085 63.200 -0.155 0.000 0.790 27 S HN 0.533 nan 8.310 nan 0.000 0.514 28 G N -0.152 108.603 108.800 -0.074 0.000 2.704 28 G HA2 0.598 4.551 3.960 -0.011 0.000 0.293 28 G HA3 0.598 4.551 3.960 -0.011 0.000 0.293 28 G C -2.102 172.792 174.900 -0.011 0.000 1.421 28 G CA -0.567 44.515 45.100 -0.030 0.000 0.870 28 G HN 0.560 nan 8.290 nan 0.000 0.492 29 V N -0.166 119.760 119.914 0.019 0.000 2.817 29 V HA 0.856 4.969 4.120 -0.011 0.000 0.303 29 V C -0.746 175.377 176.094 0.049 0.000 1.151 29 V CA 0.209 62.538 62.300 0.049 0.000 0.929 29 V CB 1.514 33.373 31.823 0.060 0.000 1.030 29 V HN 1.934 nan 8.190 nan 0.000 0.427 30 A N 4.648 127.514 122.820 0.077 0.000 2.515 30 A HA 0.957 5.270 4.320 -0.011 0.000 0.296 30 A C -1.588 176.049 177.584 0.088 0.000 1.094 30 A CA -0.520 51.551 52.037 0.057 0.000 0.718 30 A CB 2.308 21.329 19.000 0.035 0.000 1.307 30 A HN 1.637 nan 8.150 nan 0.000 0.408 31 V N 2.282 122.206 119.914 0.016 0.000 2.623 31 V HA 0.542 4.655 4.120 -0.011 0.000 0.304 31 V C -1.220 174.913 176.094 0.064 0.000 1.054 31 V CA -0.490 61.791 62.300 -0.031 0.000 0.882 31 V CB 1.675 33.292 31.823 -0.342 0.000 1.002 31 V HN 1.184 nan 8.190 nan 0.000 0.424 32 D N 4.291 124.797 120.400 0.177 0.000 2.478 32 D HA 0.296 4.930 4.640 -0.011 0.000 0.274 32 D C 1.128 177.481 176.300 0.089 0.000 1.234 32 D CA 0.237 54.325 54.000 0.147 0.000 1.069 32 D CB 0.913 41.860 40.800 0.245 0.000 1.113 32 D HN 0.356 nan 8.370 nan 0.000 0.571 33 S N -0.636 115.111 115.700 0.078 0.000 2.368 33 S HA -0.073 4.390 4.470 -0.011 0.000 0.225 33 S C 1.938 176.571 174.600 0.054 0.000 1.030 33 S CA 0.978 59.214 58.200 0.060 0.000 0.999 33 S CB -0.708 62.524 63.200 0.054 0.000 0.844 33 S HN 0.691 nan 8.310 nan 0.000 0.459 34 A N 0.712 123.567 122.820 0.058 0.000 2.239 34 A HA 0.444 4.758 4.320 -0.011 0.000 0.209 34 A C 1.816 179.417 177.584 0.029 0.000 1.171 34 A CA 0.894 52.956 52.037 0.042 0.000 0.768 34 A CB -1.068 17.956 19.000 0.040 0.000 0.790 34 A HN 1.107 nan 8.150 nan 0.000 0.478 35 G N -0.600 108.219 108.800 0.032 0.000 2.143 35 G HA2 -0.249 3.705 3.960 -0.011 0.000 0.249 35 G HA3 -0.249 3.705 3.960 -0.011 0.000 0.249 35 G C -0.160 174.713 174.900 -0.045 0.000 0.981 35 G CA 0.019 45.124 45.100 0.007 0.000 0.665 35 G HN 0.530 nan 8.290 nan 0.000 0.528 36 N N 0.229 118.900 118.700 -0.048 0.000 2.412 36 N HA 0.285 5.019 4.740 -0.011 0.000 0.258 36 N C 0.287 175.651 175.510 -0.244 0.000 1.236 36 N CA 0.436 53.379 53.050 -0.178 0.000 0.882 36 N CB 1.588 39.940 38.487 -0.224 0.000 1.066 36 N HN 0.180 nan 8.380 nan 0.000 0.465 37 V N 3.642 123.364 119.914 -0.320 0.000 2.427 37 V HA 0.329 4.442 4.120 -0.011 0.000 0.286 37 V C -0.547 175.416 176.094 -0.219 0.000 1.034 37 V CA -0.615 61.567 62.300 -0.196 0.000 0.893 37 V CB 0.232 31.980 31.823 -0.124 0.000 0.982 37 V HN 0.455 nan 8.190 nan 0.000 0.452 38 Y N 3.511 123.854 120.300 0.072 0.000 2.377 38 Y HA 0.728 5.271 4.550 -0.012 0.000 0.339 38 Y C 0.073 176.016 175.900 0.071 0.000 1.011 38 Y CA -1.130 57.034 58.100 0.108 0.000 1.093 38 Y CB 2.135 40.643 38.460 0.081 0.000 1.201 38 Y HN 0.515 nan 8.280 nan 0.000 0.455 39 V N -1.074 118.942 119.914 0.171 0.000 2.789 39 V HA 0.695 4.808 4.120 -0.011 0.000 0.311 39 V C -0.351 175.737 176.094 -0.010 0.000 1.073 39 V CA -1.033 61.278 62.300 0.017 0.000 0.921 39 V CB 1.399 33.119 31.823 -0.171 0.000 1.009 39 V HN 0.801 nan 8.190 nan 0.000 0.426 40 T N 1.061 115.585 114.554 -0.050 0.000 2.780 40 T HA 0.512 4.855 4.350 -0.011 0.000 0.294 40 T C 0.223 174.858 174.700 -0.108 0.000 0.949 40 T CA -0.063 61.981 62.100 -0.093 0.000 1.074 40 T CB 1.127 69.918 68.868 -0.128 0.000 0.910 40 T HN 1.190 nan 8.240 nan 0.000 0.501 41 S N 2.530 118.170 115.700 -0.100 0.000 2.448 41 S HA 0.261 4.724 4.470 -0.011 0.000 0.320 41 S C 0.049 174.572 174.600 -0.129 0.000 1.071 41 S CA -0.787 57.367 58.200 -0.076 0.000 1.113 41 S CB 0.284 63.507 63.200 0.037 0.000 0.972 41 S HN 0.775 nan 8.310 nan 0.000 0.465 42 E N 2.672 122.789 120.200 -0.138 0.000 2.397 42 E HA 0.554 4.897 4.350 -0.011 0.000 0.254 42 E C 0.444 176.942 176.600 -0.169 0.000 1.231 42 E CA 0.600 56.885 56.400 -0.191 0.000 0.954 42 E CB 0.699 30.284 29.700 -0.191 0.000 1.024 42 E HN 1.026 nan 8.360 nan 0.000 0.481 43 G N 0.159 108.830 108.800 -0.216 0.000 2.459 43 G HA2 -0.193 3.760 3.960 -0.011 0.000 0.685 43 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.685 43 G C 0.163 174.928 174.900 -0.226 0.000 1.303 43 G CA -0.046 44.949 45.100 -0.175 0.000 0.907 43 G HN 0.614 nan 8.290 nan 0.000 0.632 44 M N -0.335 119.131 119.600 -0.223 0.000 2.082 44 M HA -0.019 4.454 4.480 -0.011 0.000 0.258 44 M C 0.695 176.807 176.300 -0.313 0.000 1.069 44 M CA 1.737 56.879 55.300 -0.262 0.000 1.102 44 M CB -0.101 32.226 32.600 -0.454 0.000 1.336 44 M HN 0.516 nan 8.290 nan 0.000 0.404 45 Y N 1.013 121.311 120.300 -0.004 0.000 2.751 45 Y HA 0.478 5.021 4.550 -0.011 0.000 0.333 45 Y C 0.721 176.531 175.900 -0.149 0.000 1.122 45 Y CA -1.118 56.949 58.100 -0.055 0.000 1.367 45 Y CB -0.661 37.755 38.460 -0.074 0.000 1.242 45 Y HN 0.125 nan 8.280 nan 0.000 0.505 46 G N 2.994 111.780 108.800 -0.022 0.000 2.483 46 G HA2 0.543 4.496 3.960 -0.011 0.000 0.248 46 G HA3 0.543 4.496 3.960 -0.011 0.000 0.248 46 G C -0.150 174.670 174.900 -0.133 0.000 1.248 46 G CA -0.686 44.343 45.100 -0.119 0.000 0.838 46 G HN 0.546 nan 8.290 nan 0.000 0.566 47 R N -0.069 120.320 120.500 -0.185 0.000 2.740 47 R HA 0.484 4.818 4.340 -0.011 0.000 0.273 47 R C -1.469 174.787 176.300 -0.074 0.000 0.998 47 R CA -0.846 55.161 56.100 -0.154 0.000 0.900 47 R CB 2.720 32.795 30.300 -0.374 0.000 1.223 47 R HN 0.355 nan 8.270 nan 0.000 0.466 48 V N 2.814 122.749 119.914 0.034 0.000 2.417 48 V HA 0.382 4.496 4.120 -0.011 0.000 0.291 48 V C -0.270 175.935 176.094 0.184 0.000 1.024 48 V CA -0.720 61.638 62.300 0.096 0.000 0.861 48 V CB 1.776 33.685 31.823 0.144 0.000 0.985 48 V HN 0.431 nan 8.190 nan 0.000 0.436 49 V N 4.616 124.630 119.914 0.166 0.000 2.513 49 V HA 0.541 4.654 4.120 -0.011 0.000 0.299 49 V C -0.114 176.115 176.094 0.225 0.000 1.035 49 V CA -0.895 61.527 62.300 0.203 0.000 0.889 49 V CB 1.749 33.662 31.823 0.150 0.000 0.988 49 V HN 0.858 nan 8.190 nan 0.000 0.440 50 K N 3.994 124.507 120.400 0.189 0.000 2.450 50 K HA 0.585 4.898 4.320 -0.011 0.000 0.257 50 K C -1.537 175.065 176.600 0.002 0.000 0.953 50 K CA -0.732 55.541 56.287 -0.023 0.000 0.844 50 K CB 1.642 34.075 32.500 -0.112 0.000 1.103 50 K HN 0.579 nan 8.250 nan 0.000 0.429 51 L N 4.140 125.325 121.223 -0.062 0.000 2.276 51 L HA 0.491 4.825 4.340 -0.011 0.000 0.286 51 L C -0.227 176.494 176.870 -0.247 0.000 1.061 51 L CA 0.175 54.860 54.840 -0.259 0.000 0.807 51 L CB 1.155 42.811 42.059 -0.673 0.000 1.177 51 L HN 0.819 nan 8.230 nan 0.000 0.429 58 T N 0.685 115.221 114.554 -0.030 0.000 2.829 58 T HA 0.824 5.167 4.350 -0.011 0.000 0.280 58 T C 0.127 174.860 174.700 0.056 0.000 0.999 58 T CA 0.045 62.160 62.100 0.024 0.000 0.983 58 T CB 1.621 70.537 68.868 0.080 0.000 0.968 58 T HN 1.169 nan 8.240 nan 0.000 0.446 59 T N -1.228 113.377 114.554 0.085 0.000 2.778 59 T HA 0.771 5.115 4.350 -0.011 0.000 0.293 59 T C -1.123 173.667 174.700 0.149 0.000 1.144 59 T CA -0.769 61.390 62.100 0.098 0.000 1.010 59 T CB 1.171 70.078 68.868 0.066 0.000 1.325 59 T HN 0.318 nan 8.240 nan 0.000 0.515 60 V N 1.787 121.790 119.914 0.149 0.000 2.487 60 V HA 0.428 4.541 4.120 -0.011 0.000 0.298 60 V C 0.002 176.183 176.094 0.145 0.000 1.028 60 V CA -1.021 61.383 62.300 0.174 0.000 0.860 60 V CB 1.411 33.344 31.823 0.183 0.000 0.991 60 V HN 0.796 nan 8.190 nan 0.000 0.427 61 L N 6.621 127.958 121.223 0.190 0.000 2.426 61 L HA 0.291 4.625 4.340 -0.011 0.000 0.271 61 L C -1.537 175.402 176.870 0.114 0.000 1.169 61 L CA -1.262 53.675 54.840 0.161 0.000 0.836 61 L CB 0.937 43.160 42.059 0.273 0.000 1.112 61 L HN 0.478 nan 8.230 nan 0.000 0.465 62 P HA 0.082 nan 4.420 nan 0.000 0.225 62 P C -0.536 176.697 177.300 -0.113 0.000 1.768 62 P CA -0.047 63.030 63.100 -0.039 0.000 0.943 62 P CB -0.455 31.206 31.700 -0.065 0.000 1.936 63 F N 1.105 121.064 119.950 0.014 0.000 2.418 63 F HA 0.220 4.740 4.527 -0.011 0.000 0.341 63 F C 1.420 177.225 175.800 0.008 0.000 1.120 63 F CA -0.028 57.977 58.000 0.009 0.000 1.232 63 F CB 0.676 39.681 39.000 0.009 0.000 1.175 63 F HN 0.099 nan 8.300 nan 0.000 0.569 64 N N 0.833 119.654 118.700 0.202 0.000 2.342 64 N HA 0.386 5.119 4.740 -0.011 0.000 0.293 64 N C 0.245 175.833 175.510 0.130 0.000 1.026 64 N CA 0.196 53.319 53.050 0.122 0.000 0.857 64 N CB 1.541 40.071 38.487 0.071 0.000 1.256 64 N HN 0.860 nan 8.380 nan 0.000 0.484 65 G N 2.704 111.573 108.800 0.114 0.000 2.182 65 G HA2 -0.227 3.727 3.960 -0.011 0.000 0.248 65 G HA3 -0.227 3.727 3.960 -0.011 0.000 0.248 65 G C -0.071 174.903 174.900 0.124 0.000 1.042 65 G CA -0.088 45.082 45.100 0.118 0.000 0.775 65 G HN 0.512 nan 8.290 nan 0.000 0.501 66 L N -0.273 121.012 121.223 0.103 0.000 2.380 66 L HA 0.459 4.792 4.340 -0.011 0.000 0.273 66 L C 0.395 177.323 176.870 0.097 0.000 1.138 66 L CA -0.848 54.023 54.840 0.053 0.000 0.832 66 L CB 0.750 42.779 42.059 -0.050 0.000 1.124 66 L HN 0.241 nan 8.230 nan 0.000 0.454 67 Y N 4.189 124.464 120.300 -0.042 0.000 2.447 67 Y HA 0.202 4.745 4.550 -0.011 0.000 0.325 67 Y C -0.288 175.562 175.900 -0.082 0.000 0.976 67 Y CA -1.134 56.940 58.100 -0.044 0.000 1.280 67 Y CB 0.518 38.981 38.460 0.006 0.000 1.104 67 Y HN 0.608 nan 8.280 nan 0.000 0.486 68 Q N 4.770 124.210 119.800 -0.600 0.000 2.453 68 Q HA -0.152 4.181 4.340 -0.011 0.000 0.330 68 Q C -2.518 173.128 176.000 -0.589 0.000 1.417 68 Q CA 0.475 55.881 55.803 -0.662 0.000 0.902 68 Q CB -1.251 26.944 28.738 -0.907 0.000 1.154 68 Q HN 0.551 nan 8.270 nan 0.000 0.395 69 P HA -0.002 nan 4.420 nan 0.000 0.268 69 P C 0.510 177.613 177.300 -0.328 0.000 1.204 69 P CA 0.267 63.177 63.100 -0.316 0.000 0.768 69 P CB 0.784 32.332 31.700 -0.253 0.000 0.842 70 Q N 0.891 120.523 119.800 -0.281 0.000 2.353 70 Q HA 0.293 4.627 4.340 -0.011 0.000 0.240 70 Q C 0.904 176.865 176.000 -0.064 0.000 0.868 70 Q CA 0.532 56.213 55.803 -0.203 0.000 0.944 70 Q CB 1.058 29.674 28.738 -0.204 0.000 1.104 70 Q HN 0.697 nan 8.270 nan 0.000 0.531 71 G N 1.103 109.860 108.800 -0.071 0.000 2.732 71 G HA2 0.533 4.486 3.960 -0.011 0.000 0.296 71 G HA3 0.533 4.486 3.960 -0.011 0.000 0.296 71 G C -1.706 173.170 174.900 -0.041 0.000 1.448 71 G CA -0.529 44.556 45.100 -0.026 0.000 0.911 71 G HN -0.000 nan 8.290 nan 0.000 0.528 72 L N -1.186 120.028 121.223 -0.016 0.000 2.479 72 L HA 1.056 5.389 4.340 -0.011 0.000 0.255 72 L C -0.248 176.629 176.870 0.012 0.000 1.026 72 L CA -2.205 52.632 54.840 -0.004 0.000 0.842 72 L CB 1.058 43.107 42.059 -0.016 0.000 1.444 72 L HN 1.543 nan 8.230 nan 0.000 0.409 73 A N 0.245 123.085 122.820 0.034 0.000 2.594 73 A HA 0.849 5.163 4.320 -0.011 0.000 0.295 73 A C -1.630 175.976 177.584 0.036 0.000 1.071 73 A CA -0.480 51.559 52.037 0.003 0.000 0.685 73 A CB 2.002 20.968 19.000 -0.056 0.000 1.285 73 A HN 1.450 nan 8.150 nan 0.000 0.405 74 V N 2.293 122.186 119.914 -0.035 0.000 2.540 74 V HA 0.652 4.766 4.120 -0.011 0.000 0.302 74 V C -1.080 175.025 176.094 0.018 0.000 1.035 74 V CA -0.397 61.872 62.300 -0.051 0.000 0.873 74 V CB 1.652 33.264 31.823 -0.352 0.000 0.992 74 V HN 1.164 nan 8.190 nan 0.000 0.428 75 D N 4.395 124.865 120.400 0.117 0.000 2.478 75 D HA 0.400 5.033 4.640 -0.011 0.000 0.263 75 D C 1.200 177.547 176.300 0.079 0.000 1.153 75 D CA 0.160 54.217 54.000 0.096 0.000 1.038 75 D CB 1.368 42.270 40.800 0.171 0.000 1.120 75 D HN 0.550 nan 8.370 nan 0.000 0.564 76 G N -0.980 107.862 108.800 0.069 0.000 2.448 76 G HA2 -0.070 3.884 3.960 -0.011 0.000 0.219 76 G HA3 -0.070 3.884 3.960 -0.011 0.000 0.219 76 G C 1.274 176.211 174.900 0.062 0.000 1.127 76 G CA 0.813 45.949 45.100 0.059 0.000 0.766 76 G HN 0.652 nan 8.290 nan 0.000 0.552 77 A N -0.353 122.509 122.820 0.071 0.000 2.238 77 A HA 0.458 4.771 4.320 -0.011 0.000 0.208 77 A C 2.043 179.660 177.584 0.055 0.000 1.177 77 A CA 1.292 53.365 52.037 0.060 0.000 0.804 77 A CB -0.423 18.613 19.000 0.061 0.000 0.823 77 A HN 1.547 nan 8.150 nan 0.000 0.482 78 G N -1.368 107.468 108.800 0.060 0.000 2.143 78 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.249 78 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.249 78 G C 0.337 175.244 174.900 0.011 0.000 0.981 78 G CA 0.384 45.510 45.100 0.043 0.000 0.665 78 G HN 0.576 nan 8.290 nan 0.000 0.528 79 T N 0.861 115.436 114.554 0.035 0.000 2.870 79 T HA 0.450 4.793 4.350 -0.011 0.000 0.300 79 T C 0.574 175.281 174.700 0.011 0.000 0.989 79 T CA 0.067 62.145 62.100 -0.036 0.000 1.139 79 T CB 2.027 70.836 68.868 -0.098 0.000 0.920 79 T HN 0.425 nan 8.240 nan 0.000 0.537 80 V N 4.936 124.823 119.914 -0.047 0.000 2.427 80 V HA 0.388 4.502 4.120 -0.011 0.000 0.286 80 V C -0.802 175.374 176.094 0.137 0.000 1.034 80 V CA -0.812 61.537 62.300 0.083 0.000 0.893 80 V CB 0.565 32.460 31.823 0.119 0.000 0.982 80 V HN 0.804 nan 8.190 nan 0.000 0.452 81 Y N 3.095 123.438 120.300 0.071 0.000 2.341 81 Y HA 0.713 5.257 4.550 -0.011 0.000 0.338 81 Y C -0.102 175.786 175.900 -0.019 0.000 0.965 81 Y CA -1.046 57.100 58.100 0.077 0.000 1.108 81 Y CB 2.136 40.638 38.460 0.070 0.000 1.180 81 Y HN 0.355 nan 8.280 nan 0.000 0.458 82 V N 2.233 122.174 119.914 0.044 0.000 2.656 82 V HA 0.459 4.573 4.120 -0.011 0.000 0.307 82 V C -0.196 175.850 176.094 -0.080 0.000 1.051 82 V CA -1.008 61.218 62.300 -0.123 0.000 0.893 82 V CB 2.221 33.775 31.823 -0.448 0.000 0.999 82 V HN 0.860 nan 8.190 nan 0.000 0.426 83 T N 0.323 114.827 114.554 -0.084 0.000 2.928 83 T HA 0.775 5.119 4.350 -0.011 0.000 0.284 83 T C -0.784 173.860 174.700 -0.093 0.000 1.008 83 T CA -0.543 61.515 62.100 -0.070 0.000 1.057 83 T CB 1.836 70.671 68.868 -0.055 0.000 1.018 83 T HN 0.889 nan 8.240 nan 0.000 0.493 84 D N 0.315 120.697 120.400 -0.030 0.000 2.626 84 D HA 0.238 4.871 4.640 -0.011 0.000 0.278 84 D C -0.621 175.803 176.300 0.206 0.000 1.211 84 D CA -1.189 52.789 54.000 -0.035 0.000 0.903 84 D CB 0.318 41.085 40.800 -0.054 0.000 1.408 84 D HN 0.310 nan 8.370 nan 0.000 0.454 85 F N 0.456 120.424 119.950 0.030 0.000 2.693 85 F HA 0.195 4.715 4.527 -0.011 0.000 0.303 85 F C 1.429 177.357 175.800 0.214 0.000 1.143 85 F CA -0.441 57.622 58.000 0.105 0.000 1.389 85 F CB -1.078 37.972 39.000 0.083 0.000 1.060 85 F HN 0.256 nan 8.300 nan 0.000 0.535 86 N N 0.874 119.773 118.700 0.332 0.000 2.461 86 N HA -0.091 4.642 4.740 -0.011 0.000 0.188 86 N C -0.151 175.408 175.510 0.081 0.000 1.134 86 N CA 0.264 53.408 53.050 0.157 0.000 0.878 86 N CB -0.307 38.250 38.487 0.116 0.000 0.972 86 N HN 0.114 nan 8.380 nan 0.000 0.456 87 N N 0.716 119.473 118.700 0.095 0.000 2.780 87 N HA -0.167 4.566 4.740 -0.011 0.000 0.247 87 N C -0.453 175.078 175.510 0.035 0.000 1.076 87 N CA 0.634 53.699 53.050 0.026 0.000 0.688 87 N CB -1.041 37.411 38.487 -0.057 0.000 0.957 87 N HN 0.621 nan 8.380 nan 0.000 0.551 88 R N -2.835 117.696 120.500 0.050 0.000 2.795 88 R HA 0.748 5.082 4.340 -0.011 0.000 0.268 88 R C -1.409 174.910 176.300 0.033 0.000 1.041 88 R CA -0.911 55.226 56.100 0.063 0.000 0.927 88 R CB 1.227 31.581 30.300 0.090 0.000 1.235 88 R HN -0.131 nan 8.270 nan 0.000 0.463 89 V N 1.460 121.425 119.914 0.085 0.000 2.409 89 V HA 0.421 4.534 4.120 -0.011 0.000 0.291 89 V C -0.580 175.610 176.094 0.161 0.000 1.020 89 V CA -0.774 61.583 62.300 0.097 0.000 0.848 89 V CB 1.545 33.448 31.823 0.133 0.000 0.990 89 V HN 0.537 nan 8.190 nan 0.000 0.430 90 V N 5.495 125.485 119.914 0.127 0.000 2.547 90 V HA 0.868 4.981 4.120 -0.011 0.000 0.299 90 V C 0.155 176.388 176.094 0.233 0.000 1.040 90 V CA 0.110 62.520 62.300 0.183 0.000 0.913 90 V CB 2.408 34.360 31.823 0.214 0.000 0.992 90 V HN 1.065 nan 8.190 nan 0.000 0.449 91 T N 4.465 119.120 114.554 0.170 0.000 2.887 91 T HA 0.723 5.066 4.350 -0.011 0.000 0.288 91 T C -1.161 173.522 174.700 -0.030 0.000 1.021 91 T CA -0.699 61.405 62.100 0.007 0.000 1.000 91 T CB 1.573 70.242 68.868 -0.331 0.000 1.034 91 T HN 0.702 nan 8.240 nan 0.000 0.467 92 L N 2.796 123.940 121.223 -0.131 0.000 2.372 92 L HA 0.784 5.117 4.340 -0.011 0.000 0.274 92 L C 0.171 176.913 176.870 -0.213 0.000 0.988 92 L CA -0.509 54.136 54.840 -0.325 0.000 0.833 92 L CB 1.191 42.789 42.059 -0.769 0.000 1.236 92 L HN 1.114 nan 8.230 nan 0.000 0.410 93 A N 3.990 126.706 122.820 -0.173 0.000 2.386 93 A HA 0.680 4.994 4.320 -0.011 0.000 0.248 93 A C 0.406 177.941 177.584 -0.081 0.000 1.082 93 A CA 0.098 52.068 52.037 -0.111 0.000 0.789 93 A CB 0.212 19.163 19.000 -0.082 0.000 1.025 93 A HN 1.098 nan 8.150 nan 0.000 0.490 94 A N 0.864 123.661 122.820 -0.038 0.000 2.545 94 A HA 0.461 4.774 4.320 -0.011 0.000 0.253 94 A C 1.626 179.202 177.584 -0.013 0.000 1.074 94 A CA 0.780 52.813 52.037 -0.006 0.000 0.760 94 A CB -1.109 17.904 19.000 0.023 0.000 1.005 94 A HN 2.750 nan 8.150 nan 0.000 0.506 95 G N 1.689 110.483 108.800 -0.011 0.000 2.168 95 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.263 95 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.263 95 G C 0.651 175.528 174.900 -0.039 0.000 0.977 95 G CA 0.806 45.897 45.100 -0.015 0.000 0.659 95 G HN 1.632 nan 8.290 nan 0.000 0.533 96 S N 0.029 115.690 115.700 -0.066 0.000 2.617 96 S HA 0.502 4.965 4.470 -0.011 0.000 0.269 96 S C 1.326 175.863 174.600 -0.106 0.000 1.292 96 S CA 0.355 58.506 58.200 -0.082 0.000 1.010 96 S CB 0.344 63.484 63.200 -0.100 0.000 0.944 96 S HN 0.728 nan 8.310 nan 0.000 0.536 97 N N 1.774 120.420 118.700 -0.091 0.000 2.200 97 N HA 0.124 4.857 4.740 -0.011 0.000 0.224 97 N C -1.001 174.448 175.510 -0.101 0.000 1.179 97 N CA -0.561 52.429 53.050 -0.099 0.000 0.877 97 N CB 0.139 38.590 38.487 -0.060 0.000 1.072 97 N HN 0.288 nan 8.380 nan 0.000 0.519 98 N N 2.447 121.083 118.700 -0.106 0.000 2.569 98 N HA 0.058 4.791 4.740 -0.011 0.000 0.254 98 N C -0.692 174.752 175.510 -0.109 0.000 1.004 98 N CA -0.317 52.682 53.050 -0.086 0.000 0.904 98 N CB 1.832 40.286 38.487 -0.055 0.000 1.165 98 N HN 0.446 nan 8.380 nan 0.000 0.513 99 Q N 0.422 120.153 119.800 -0.115 0.000 2.394 99 Q HA 0.372 4.705 4.340 -0.011 0.000 0.248 99 Q C -0.459 175.525 176.000 -0.025 0.000 0.992 99 Q CA -0.135 55.610 55.803 -0.096 0.000 0.888 99 Q CB 0.426 29.146 28.738 -0.030 0.000 1.257 99 Q HN 0.410 nan 8.270 nan 0.000 0.462 100 T N -1.476 113.074 114.554 -0.006 0.000 2.893 100 T HA 0.531 4.874 4.350 -0.011 0.000 0.291 100 T C -0.460 174.275 174.700 0.057 0.000 1.028 100 T CA -0.942 61.168 62.100 0.016 0.000 0.995 100 T CB 1.560 70.424 68.868 -0.007 0.000 1.051 100 T HN 0.431 nan 8.240 nan 0.000 0.470 101 V N 3.805 123.758 119.914 0.064 0.000 2.364 101 V HA 0.303 4.417 4.120 -0.011 0.000 0.272 101 V C 0.418 176.568 176.094 0.093 0.000 1.036 101 V CA -0.843 61.513 62.300 0.094 0.000 0.880 101 V CB 0.577 32.451 31.823 0.085 0.000 0.991 101 V HN 0.779 nan 8.190 nan 0.000 0.460 102 L N 7.495 128.805 121.223 0.146 0.000 2.461 102 L HA 0.255 4.588 4.340 -0.011 0.000 0.272 102 L C -1.525 175.390 176.870 0.075 0.000 1.197 102 L CA -1.330 53.577 54.840 0.112 0.000 0.836 102 L CB 0.527 42.714 42.059 0.212 0.000 1.105 102 L HN 0.479 nan 8.230 nan 0.000 0.477 103 P HA 0.117 nan 4.420 nan 0.000 0.225 103 P C -0.583 176.628 177.300 -0.149 0.000 1.768 103 P CA -0.067 62.990 63.100 -0.071 0.000 0.943 103 P CB -0.463 31.185 31.700 -0.086 0.000 1.936 104 F N 0.885 120.845 119.950 0.016 0.000 2.459 104 F HA 0.211 4.732 4.527 -0.011 0.000 0.346 104 F C 1.171 176.974 175.800 0.005 0.000 1.128 104 F CA 0.587 58.593 58.000 0.010 0.000 1.268 104 F CB 0.551 39.563 39.000 0.019 0.000 1.161 104 F HN 0.011 nan 8.300 nan 0.000 0.583 105 D N 0.844 121.355 120.400 0.185 0.000 2.505 105 D HA 0.406 5.039 4.640 -0.011 0.000 0.249 105 D C 0.654 177.006 176.300 0.086 0.000 1.082 105 D CA 0.161 54.220 54.000 0.098 0.000 0.839 105 D CB 1.748 42.579 40.800 0.052 0.000 1.317 105 D HN 0.726 nan 8.370 nan 0.000 0.497 106 G N 1.821 110.651 108.800 0.048 0.000 2.136 106 G HA2 -0.251 3.703 3.960 -0.011 0.000 0.242 106 G HA3 -0.251 3.703 3.960 -0.011 0.000 0.242 106 G C 0.283 175.184 174.900 0.002 0.000 0.989 106 G CA -0.279 44.832 45.100 0.018 0.000 0.682 106 G HN 0.461 nan 8.290 nan 0.000 0.522 107 L N 0.075 121.302 121.223 0.007 0.000 2.490 107 L HA 0.316 4.649 4.340 -0.011 0.000 0.274 107 L C 0.576 177.397 176.870 -0.083 0.000 1.201 107 L CA -0.006 54.817 54.840 -0.028 0.000 0.869 107 L CB 0.710 42.748 42.059 -0.035 0.000 1.123 107 L HN 0.254 nan 8.230 nan 0.000 0.484 108 N N 2.432 121.074 118.700 -0.098 0.000 2.577 108 N HA 0.256 4.989 4.740 -0.011 0.000 0.275 108 N C -1.329 174.097 175.510 -0.141 0.000 1.091 108 N CA -0.451 52.473 53.050 -0.210 0.000 0.843 108 N CB 0.376 38.793 38.487 -0.117 0.000 1.295 108 N HN 0.397 nan 8.380 nan 0.000 0.530 109 Y N 0.325 120.509 120.300 -0.193 0.000 3.018 109 Y HA -0.185 4.358 4.550 -0.011 0.000 0.181 109 Y C -2.110 173.808 175.900 0.030 0.000 1.542 109 Y CA -0.106 57.836 58.100 -0.263 0.000 0.975 109 Y CB -1.977 36.241 38.460 -0.402 0.000 1.379 109 Y HN 0.450 nan 8.280 nan 0.000 0.423 110 P HA 0.054 nan 4.420 nan 0.000 0.268 110 P C 0.492 177.895 177.300 0.172 0.000 1.204 110 P CA 0.384 63.543 63.100 0.099 0.000 0.768 110 P CB 1.546 33.248 31.700 0.002 0.000 0.842 111 E N 1.705 121.935 120.200 0.049 0.000 3.880 111 E HA 0.265 4.609 4.350 -0.011 0.000 0.303 111 E C 0.929 177.527 176.600 -0.004 0.000 0.829 111 E CA -0.230 56.192 56.400 0.037 0.000 1.350 111 E CB -0.570 29.087 29.700 -0.073 0.000 2.520 111 E HN 0.492 nan 8.360 nan 0.000 0.506 112 G N 1.348 110.130 108.800 -0.030 0.000 2.527 112 G HA2 0.432 4.385 3.960 -0.011 0.000 0.248 112 G HA3 0.432 4.385 3.960 -0.011 0.000 0.248 112 G C -0.335 174.548 174.900 -0.028 0.000 1.231 112 G CA -0.084 45.009 45.100 -0.010 0.000 0.838 112 G HN 0.092 nan 8.290 nan 0.000 0.570 113 L N -1.125 120.092 121.223 -0.011 0.000 2.341 113 L HA 1.017 5.350 4.340 -0.011 0.000 0.254 113 L C -0.184 176.692 176.870 0.009 0.000 1.040 113 L CA -2.085 52.755 54.840 -0.000 0.000 0.837 113 L CB 1.241 43.291 42.059 -0.015 0.000 1.425 113 L HN 1.016 nan 8.230 nan 0.000 0.414 114 A N 0.106 122.948 122.820 0.037 0.000 2.572 114 A HA 0.850 5.163 4.320 -0.011 0.000 0.295 114 A C -1.606 175.991 177.584 0.022 0.000 1.072 114 A CA -0.371 51.665 52.037 -0.002 0.000 0.691 114 A CB 1.974 20.951 19.000 -0.038 0.000 1.291 114 A HN 1.619 nan 8.150 nan 0.000 0.404 115 V N 2.306 122.174 119.914 -0.077 0.000 2.577 115 V HA 0.632 4.745 4.120 -0.011 0.000 0.303 115 V C -1.095 174.987 176.094 -0.019 0.000 1.042 115 V CA -0.401 61.837 62.300 -0.105 0.000 0.872 115 V CB 1.569 33.103 31.823 -0.481 0.000 0.998 115 V HN 1.183 nan 8.190 nan 0.000 0.423 116 D N 3.466 123.925 120.400 0.097 0.000 2.466 116 D HA 0.262 4.895 4.640 -0.011 0.000 0.262 116 D C 1.147 177.487 176.300 0.066 0.000 1.177 116 D CA 0.418 54.464 54.000 0.077 0.000 1.035 116 D CB 1.049 41.934 40.800 0.140 0.000 1.105 116 D HN 0.574 nan 8.370 nan 0.000 0.551 117 T N -3.138 111.452 114.554 0.061 0.000 3.072 117 T HA -0.099 4.244 4.350 -0.011 0.000 0.266 117 T C 1.196 175.932 174.700 0.060 0.000 1.127 117 T CA 0.911 63.043 62.100 0.053 0.000 1.107 117 T CB -0.357 68.540 68.868 0.048 0.000 0.910 117 T HN 0.453 nan 8.240 nan 0.000 0.513 118 Q N 0.361 120.204 119.800 0.072 0.000 2.220 118 Q HA 0.448 4.781 4.340 -0.011 0.000 0.205 118 Q C 1.503 177.547 176.000 0.072 0.000 0.865 118 Q CA 0.194 56.037 55.803 0.067 0.000 0.960 118 Q CB 0.520 29.297 28.738 0.064 0.000 1.097 118 Q HN 0.639 nan 8.270 nan 0.000 0.493 119 G N 0.308 109.157 108.800 0.081 0.000 2.176 119 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.253 119 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.253 119 G C 0.238 175.190 174.900 0.087 0.000 0.979 119 G CA -0.022 45.135 45.100 0.094 0.000 0.641 119 G HN 0.518 nan 8.290 nan 0.000 0.530 120 A N -0.115 122.759 122.820 0.090 0.000 2.401 120 A HA 0.665 4.978 4.320 -0.011 0.000 0.259 120 A C 0.422 178.054 177.584 0.081 0.000 1.103 120 A CA 0.309 52.370 52.037 0.040 0.000 0.789 120 A CB 0.989 19.988 19.000 -0.002 0.000 1.035 120 A HN 1.159 nan 8.150 nan 0.000 0.491 121 V N 3.501 123.426 119.914 0.019 0.000 2.398 121 V HA 0.341 4.454 4.120 -0.011 0.000 0.286 121 V C -0.890 175.276 176.094 0.121 0.000 1.026 121 V CA -0.212 62.182 62.300 0.156 0.000 0.868 121 V CB 0.419 32.428 31.823 0.310 0.000 0.982 121 V HN 0.756 nan 8.190 nan 0.000 0.443 122 Y N 2.984 123.354 120.300 0.117 0.000 2.377 122 Y HA 0.717 5.261 4.550 -0.009 0.000 0.339 122 Y C -0.066 175.835 175.900 0.003 0.000 1.011 122 Y CA -1.038 57.120 58.100 0.097 0.000 1.093 122 Y CB 2.195 40.698 38.460 0.072 0.000 1.201 122 Y HN 0.351 nan 8.280 nan 0.000 0.455 123 V N 2.683 122.645 119.914 0.081 0.000 2.577 123 V HA 0.569 4.682 4.120 -0.011 0.000 0.303 123 V C -0.324 175.741 176.094 -0.049 0.000 1.042 123 V CA -1.194 61.057 62.300 -0.081 0.000 0.872 123 V CB 1.648 33.265 31.823 -0.344 0.000 0.998 123 V HN 0.899 nan 8.190 nan 0.000 0.423 124 A N 2.774 125.552 122.820 -0.070 0.000 2.444 124 A HA 0.372 4.685 4.320 -0.011 0.000 0.287 124 A C 0.081 177.604 177.584 -0.102 0.000 1.195 124 A CA 0.051 52.022 52.037 -0.109 0.000 0.858 124 A CB -0.264 18.643 19.000 -0.155 0.000 1.117 124 A HN 0.828 nan 8.150 nan 0.000 0.521 125 D N 2.380 122.730 120.400 -0.084 0.000 2.500 125 D HA 0.119 4.753 4.640 -0.011 0.000 0.219 125 D C 1.305 177.573 176.300 -0.052 0.000 1.137 125 D CA -0.244 53.722 54.000 -0.057 0.000 0.946 125 D CB 0.219 40.996 40.800 -0.038 0.000 1.022 125 D HN 0.595 nan 8.370 nan 0.000 0.518 126 R N 2.110 122.578 120.500 -0.053 0.000 2.092 126 R HA -0.067 4.266 4.340 -0.011 0.000 0.231 126 R C 1.748 178.020 176.300 -0.046 0.000 1.119 126 R CA 1.441 57.485 56.100 -0.095 0.000 0.970 126 R CB -0.238 29.978 30.300 -0.141 0.000 0.864 126 R HN 0.438 nan 8.270 nan 0.000 0.440 127 G N 0.137 108.963 108.800 0.044 0.000 2.471 127 G HA2 -0.175 3.779 3.960 -0.011 0.000 0.219 127 G HA3 -0.175 3.779 3.960 -0.011 0.000 0.219 127 G C 0.937 175.853 174.900 0.027 0.000 1.125 127 G CA 0.376 45.531 45.100 0.093 0.000 0.775 127 G HN 0.341 nan 8.290 nan 0.000 0.548 128 N N 0.721 119.422 118.700 0.001 0.000 2.187 128 N HA 0.027 4.760 4.740 -0.011 0.000 0.212 128 N C 0.025 175.526 175.510 -0.014 0.000 1.152 128 N CA -0.222 52.826 53.050 -0.004 0.000 0.872 128 N CB 0.277 38.764 38.487 -0.000 0.000 1.025 128 N HN 0.034 nan 8.380 nan 0.000 0.514 129 N N 1.566 120.245 118.700 -0.035 0.000 2.714 129 N HA -0.221 4.512 4.740 -0.011 0.000 0.252 129 N C -0.347 175.141 175.510 -0.036 0.000 1.014 129 N CA 0.908 53.928 53.050 -0.050 0.000 0.735 129 N CB -0.908 37.558 38.487 -0.036 0.000 0.924 129 N HN 0.637 nan 8.380 nan 0.000 0.540 130 R N -3.171 117.306 120.500 -0.038 0.000 2.781 130 R HA 0.739 5.072 4.340 -0.011 0.000 0.269 130 R C -1.383 174.901 176.300 -0.027 0.000 1.025 130 R CA -1.007 55.091 56.100 -0.005 0.000 0.914 130 R CB 1.198 31.521 30.300 0.037 0.000 1.236 130 R HN -0.143 nan 8.270 nan 0.000 0.465 131 V N 1.837 121.771 119.914 0.033 0.000 2.448 131 V HA 0.457 4.571 4.120 -0.011 0.000 0.295 131 V C 0.006 176.183 176.094 0.139 0.000 1.025 131 V CA -0.703 61.637 62.300 0.067 0.000 0.859 131 V CB 1.475 33.348 31.823 0.084 0.000 0.988 131 V HN 0.623 nan 8.190 nan 0.000 0.431 132 V N 2.309 122.294 119.914 0.117 0.000 2.667 132 V HA 0.770 4.883 4.120 -0.011 0.000 0.308 132 V C -0.520 175.672 176.094 0.164 0.000 1.048 132 V CA -0.844 61.546 62.300 0.149 0.000 0.928 132 V CB 1.688 33.626 31.823 0.191 0.000 1.004 132 V HN 0.903 nan 8.190 nan 0.000 0.444 133 K N 3.259 123.707 120.400 0.079 0.000 2.324 133 K HA 0.750 5.063 4.320 -0.011 0.000 0.253 133 K C -1.911 174.627 176.600 -0.103 0.000 0.932 133 K CA -0.897 55.314 56.287 -0.128 0.000 0.799 133 K CB 2.089 34.385 32.500 -0.340 0.000 1.154 133 K HN 0.816 nan 8.250 nan 0.000 0.425 134 L N 3.843 124.969 121.223 -0.162 0.000 2.372 134 L HA 0.560 4.893 4.340 -0.011 0.000 0.274 134 L C -0.800 175.953 176.870 -0.195 0.000 0.988 134 L CA -0.162 54.510 54.840 -0.280 0.000 0.833 134 L CB 1.388 43.040 42.059 -0.678 0.000 1.236 134 L HN 0.813 nan 8.230 nan 0.000 0.410 135 A N 4.147 126.874 122.820 -0.155 0.000 2.425 135 A HA 0.668 4.982 4.320 -0.011 0.000 0.242 135 A C 0.446 177.994 177.584 -0.061 0.000 1.077 135 A CA 0.116 52.098 52.037 -0.091 0.000 0.781 135 A CB 0.181 19.140 19.000 -0.067 0.000 1.020 135 A HN 1.158 nan 8.150 nan 0.000 0.494 136 A N 0.827 123.638 122.820 -0.015 0.000 2.522 136 A HA 0.482 4.796 4.320 -0.011 0.000 0.256 136 A C 1.594 179.176 177.584 -0.004 0.000 1.086 136 A CA 0.685 52.730 52.037 0.014 0.000 0.763 136 A CB -1.013 18.014 19.000 0.045 0.000 1.024 136 A HN 2.740 nan 8.150 nan 0.000 0.502 137 G N 1.566 110.361 108.800 -0.009 0.000 2.184 137 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.264 137 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.264 137 G C 0.675 175.551 174.900 -0.040 0.000 0.975 137 G CA 0.817 45.905 45.100 -0.019 0.000 0.642 137 G HN 1.760 nan 8.290 nan 0.000 0.536 138 S N -0.519 115.144 115.700 -0.061 0.000 2.601 138 S HA 0.606 5.069 4.470 -0.011 0.000 0.271 138 S C 1.282 175.822 174.600 -0.100 0.000 1.305 138 S CA 0.307 58.462 58.200 -0.076 0.000 1.022 138 S CB 0.986 64.135 63.200 -0.085 0.000 0.940 138 S HN 0.331 nan 8.310 nan 0.000 0.525 139 K N 1.028 121.377 120.400 -0.086 0.000 2.358 139 K HA 0.134 4.448 4.320 -0.011 0.000 0.200 139 K C -0.019 176.523 176.600 -0.097 0.000 1.030 139 K CA 0.138 56.373 56.287 -0.086 0.000 1.097 139 K CB 0.654 33.121 32.500 -0.055 0.000 0.862 139 K HN 0.787 nan 8.250 nan 0.000 0.534 140 T N -0.983 113.508 114.554 -0.104 0.000 2.893 140 T HA 0.233 4.576 4.350 -0.011 0.000 0.293 140 T C -0.393 174.233 174.700 -0.124 0.000 1.027 140 T CA -1.066 60.976 62.100 -0.098 0.000 0.988 140 T CB 1.983 70.816 68.868 -0.058 0.000 1.043 140 T HN 0.090 nan 8.240 nan 0.000 0.461 141 Q N 1.675 121.402 119.800 -0.122 0.000 2.318 141 Q HA 0.600 4.933 4.340 -0.011 0.000 0.222 141 Q C -0.892 175.083 176.000 -0.042 0.000 1.003 141 Q CA -0.615 55.126 55.803 -0.105 0.000 0.936 141 Q CB 0.753 29.469 28.738 -0.037 0.000 1.204 141 Q HN 0.608 nan 8.270 nan 0.000 0.524 142 T N 0.782 115.320 114.554 -0.026 0.000 2.885 142 T HA 0.424 4.767 4.350 -0.011 0.000 0.285 142 T C -0.862 173.859 174.700 0.034 0.000 1.019 142 T CA -0.639 61.458 62.100 -0.005 0.000 1.010 142 T CB 1.567 70.420 68.868 -0.025 0.000 1.022 142 T HN 0.441 nan 8.240 nan 0.000 0.466 143 V N 4.625 124.564 119.914 0.043 0.000 2.383 143 V HA 0.352 4.465 4.120 -0.011 0.000 0.275 143 V C 0.265 176.406 176.094 0.079 0.000 1.036 143 V CA -0.769 61.574 62.300 0.071 0.000 0.889 143 V CB 0.778 32.638 31.823 0.061 0.000 0.985 143 V HN 0.699 nan 8.190 nan 0.000 0.459 144 L N 7.557 128.860 121.223 0.133 0.000 2.426 144 L HA 0.270 4.603 4.340 -0.011 0.000 0.271 144 L C -1.443 175.483 176.870 0.093 0.000 1.169 144 L CA -1.368 53.548 54.840 0.127 0.000 0.836 144 L CB 0.625 42.838 42.059 0.258 0.000 1.112 144 L HN 0.476 nan 8.230 nan 0.000 0.465 145 P HA 0.059 nan 4.420 nan 0.000 0.232 145 P C -0.516 176.691 177.300 -0.155 0.000 1.738 145 P CA 0.139 63.194 63.100 -0.075 0.000 0.948 145 P CB -0.430 31.209 31.700 -0.102 0.000 1.943 146 F N 0.995 120.949 119.950 0.007 0.000 2.378 146 F HA 0.425 4.944 4.527 -0.012 0.000 0.319 146 F C 1.575 177.375 175.800 -0.001 0.000 1.155 146 F CA 0.346 58.346 58.000 0.001 0.000 1.157 146 F CB 0.971 39.972 39.000 0.002 0.000 1.252 146 F HN -0.038 nan 8.300 nan 0.000 0.550 147 T N -1.763 112.914 114.554 0.206 0.000 2.971 147 T HA 0.536 4.880 4.350 -0.011 0.000 0.304 147 T C 0.086 174.841 174.700 0.091 0.000 1.038 147 T CA -0.365 61.799 62.100 0.107 0.000 1.007 147 T CB 1.368 70.270 68.868 0.058 0.000 1.055 147 T HN 1.300 nan 8.240 nan 0.000 0.451 148 G N 2.171 111.005 108.800 0.057 0.000 2.141 148 G HA2 -0.187 3.766 3.960 -0.011 0.000 0.242 148 G HA3 -0.187 3.766 3.960 -0.011 0.000 0.242 148 G C -0.007 174.903 174.900 0.017 0.000 0.982 148 G CA 0.014 45.134 45.100 0.033 0.000 0.662 148 G HN 1.014 nan 8.290 nan 0.000 0.527 149 L N 0.311 121.541 121.223 0.011 0.000 2.456 149 L HA 0.404 4.737 4.340 -0.011 0.000 0.272 149 L C 0.530 177.371 176.870 -0.048 0.000 1.189 149 L CA -0.331 54.486 54.840 -0.038 0.000 0.846 149 L CB 0.681 42.692 42.059 -0.080 0.000 1.111 149 L HN 0.175 nan 8.230 nan 0.000 0.475 150 N N 2.568 121.227 118.700 -0.069 0.000 2.609 150 N HA 0.160 4.894 4.740 -0.011 0.000 0.268 150 N C -1.375 174.069 175.510 -0.111 0.000 1.106 150 N CA -0.422 52.585 53.050 -0.071 0.000 0.823 150 N CB 0.539 38.998 38.487 -0.048 0.000 1.263 150 N HN 0.475 nan 8.380 nan 0.000 0.533 151 D N 1.170 121.490 120.400 -0.133 0.000 2.760 151 D HA -0.108 4.526 4.640 -0.011 0.000 0.244 151 D C -2.439 173.698 176.300 -0.272 0.000 1.123 151 D CA 0.189 54.072 54.000 -0.195 0.000 0.719 151 D CB -0.659 40.020 40.800 -0.202 0.000 1.045 151 D HN 0.454 nan 8.370 nan 0.000 0.426 152 P HA 0.114 nan 4.420 nan 0.000 0.271 152 P C 0.229 177.294 177.300 -0.392 0.000 1.220 152 P CA 0.188 63.105 63.100 -0.305 0.000 0.768 152 P CB 1.039 32.576 31.700 -0.272 0.000 0.848 153 D N 1.287 121.374 120.400 -0.521 0.000 2.479 153 D HA 0.169 4.803 4.640 -0.011 0.000 0.216 153 D C 0.783 176.800 176.300 -0.471 0.000 1.110 153 D CA 0.443 53.987 54.000 -0.760 0.000 0.841 153 D CB 1.112 40.898 40.800 -1.689 0.000 1.040 153 D HN 0.511 nan 8.370 nan 0.000 0.505 154 G N 0.739 109.361 108.800 -0.296 0.000 2.731 154 G HA2 0.493 4.447 3.960 -0.011 0.000 0.298 154 G HA3 0.493 4.447 3.960 -0.011 0.000 0.298 154 G C -1.728 173.110 174.900 -0.103 0.000 1.424 154 G CA -0.333 44.686 45.100 -0.136 0.000 1.029 154 G HN -0.027 nan 8.290 nan 0.000 0.518 155 V N 0.685 120.571 119.914 -0.047 0.000 2.925 155 V HA 0.949 5.062 4.120 -0.011 0.000 0.311 155 V C -0.684 175.418 176.094 0.013 0.000 1.104 155 V CA -0.082 62.209 62.300 -0.015 0.000 0.954 155 V CB 1.979 33.798 31.823 -0.007 0.000 1.022 155 V HN 1.764 nan 8.190 nan 0.000 0.427 156 A N 4.152 127.000 122.820 0.046 0.000 2.549 156 A HA 0.848 5.161 4.320 -0.011 0.000 0.297 156 A C -1.701 175.929 177.584 0.077 0.000 1.061 156 A CA -0.405 51.657 52.037 0.042 0.000 0.690 156 A CB 2.109 21.133 19.000 0.040 0.000 1.287 156 A HN 1.523 nan 8.150 nan 0.000 0.402 157 V N 2.774 122.672 119.914 -0.027 0.000 2.531 157 V HA 0.594 4.707 4.120 -0.011 0.000 0.301 157 V C -1.045 175.076 176.094 0.045 0.000 1.034 157 V CA -0.461 61.796 62.300 -0.073 0.000 0.865 157 V CB 1.625 33.165 31.823 -0.471 0.000 0.995 157 V HN 1.159 nan 8.190 nan 0.000 0.424 158 D N 4.471 124.973 120.400 0.171 0.000 2.423 158 D HA 0.191 4.824 4.640 -0.011 0.000 0.255 158 D C 0.784 177.130 176.300 0.076 0.000 1.174 158 D CA -0.458 53.626 54.000 0.139 0.000 1.008 158 D CB 0.513 41.451 40.800 0.229 0.000 1.101 158 D HN 0.326 nan 8.370 nan 0.000 0.516 159 N N -0.705 118.035 118.700 0.067 0.000 2.443 159 N HA -0.100 4.633 4.740 -0.011 0.000 0.184 159 N C 0.660 176.201 175.510 0.050 0.000 1.037 159 N CA 0.561 53.643 53.050 0.052 0.000 0.896 159 N CB -0.093 38.422 38.487 0.048 0.000 0.959 159 N HN 0.304 nan 8.380 nan 0.000 0.442 160 S N -0.956 114.779 115.700 0.058 0.000 2.597 160 S HA 0.269 4.732 4.470 -0.011 0.000 0.224 160 S C 1.235 175.854 174.600 0.032 0.000 0.955 160 S CA 0.283 58.509 58.200 0.044 0.000 0.933 160 S CB 0.301 63.528 63.200 0.044 0.000 0.788 160 S HN 0.531 nan 8.310 nan 0.000 0.488 161 G N 2.346 111.166 108.800 0.034 0.000 2.168 161 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.263 161 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.263 161 G C -0.108 174.781 174.900 -0.017 0.000 0.977 161 G CA -0.266 44.848 45.100 0.024 0.000 0.659 161 G HN 0.495 nan 8.290 nan 0.000 0.533 162 N N -0.013 118.667 118.700 -0.034 0.000 2.492 162 N HA 0.373 5.106 4.740 -0.011 0.000 0.260 162 N C 0.157 175.542 175.510 -0.208 0.000 1.215 162 N CA 0.310 53.263 53.050 -0.163 0.000 0.923 162 N CB 1.749 40.105 38.487 -0.218 0.000 1.092 162 N HN 0.147 nan 8.380 nan 0.000 0.448 163 V N 2.897 122.652 119.914 -0.265 0.000 2.513 163 V HA 0.388 4.502 4.120 -0.011 0.000 0.299 163 V C -0.904 175.110 176.094 -0.133 0.000 1.035 163 V CA -0.659 61.576 62.300 -0.109 0.000 0.889 163 V CB 0.853 32.724 31.823 0.081 0.000 0.988 163 V HN 0.480 nan 8.190 nan 0.000 0.440 164 Y N 2.530 122.896 120.300 0.109 0.000 2.350 164 Y HA 0.713 5.257 4.550 -0.010 0.000 0.338 164 Y C -0.177 175.731 175.900 0.013 0.000 0.961 164 Y CA -0.915 57.252 58.100 0.112 0.000 1.100 164 Y CB 2.198 40.706 38.460 0.079 0.000 1.179 164 Y HN 0.351 nan 8.280 nan 0.000 0.454 165 V N 1.828 121.779 119.914 0.061 0.000 2.680 165 V HA 0.387 4.500 4.120 -0.011 0.000 0.309 165 V C -0.301 175.720 176.094 -0.121 0.000 1.052 165 V CA -1.174 61.027 62.300 -0.165 0.000 0.908 165 V CB 2.240 33.702 31.823 -0.602 0.000 1.001 165 V HN 0.826 nan 8.190 nan 0.000 0.431 166 T N -0.557 113.907 114.554 -0.150 0.000 2.782 166 T HA 0.180 4.524 4.350 -0.011 0.000 0.298 166 T C -0.112 174.467 174.700 -0.201 0.000 0.944 166 T CA -0.460 61.544 62.100 -0.162 0.000 1.001 166 T CB 0.134 68.905 68.868 -0.162 0.000 0.932 166 T HN 0.571 nan 8.240 nan 0.000 0.524 167 D N 3.438 123.744 120.400 -0.156 0.000 2.498 167 D HA 0.128 4.761 4.640 -0.011 0.000 0.229 167 D C 1.230 177.456 176.300 -0.123 0.000 1.188 167 D CA -0.043 53.872 54.000 -0.142 0.000 1.028 167 D CB 0.310 41.059 40.800 -0.086 0.000 1.087 167 D HN 0.560 nan 8.370 nan 0.000 0.510 168 T N 1.675 116.126 114.554 -0.172 0.000 2.622 168 T HA -0.191 4.153 4.350 -0.011 0.000 0.266 168 T C 0.982 175.644 174.700 -0.062 0.000 1.047 168 T CA 1.388 63.402 62.100 -0.143 0.000 1.159 168 T CB -0.051 68.659 68.868 -0.264 0.000 0.863 168 T HN 0.358 nan 8.240 nan 0.000 0.422 169 D N 0.813 121.171 120.400 -0.070 0.000 2.317 169 D HA 0.016 4.650 4.640 -0.011 0.000 0.211 169 D C 1.666 177.955 176.300 -0.019 0.000 0.966 169 D CA 0.358 54.341 54.000 -0.029 0.000 0.876 169 D CB -0.201 40.576 40.800 -0.039 0.000 0.927 169 D HN 0.213 nan 8.370 nan 0.000 0.519 170 N N 1.048 119.731 118.700 -0.028 0.000 2.398 170 N HA -0.025 4.708 4.740 -0.011 0.000 0.188 170 N C -0.393 175.116 175.510 -0.001 0.000 1.122 170 N CA 0.156 53.199 53.050 -0.011 0.000 0.866 170 N CB -0.095 38.385 38.487 -0.011 0.000 0.970 170 N HN 0.066 nan 8.380 nan 0.000 0.462 171 N N 1.255 119.953 118.700 -0.004 0.000 2.688 171 N HA -0.220 4.513 4.740 -0.011 0.000 0.258 171 N C -0.502 175.011 175.510 0.004 0.000 1.016 171 N CA 0.793 53.845 53.050 0.004 0.000 0.747 171 N CB -0.951 37.549 38.487 0.021 0.000 0.895 171 N HN 0.624 nan 8.380 nan 0.000 0.543 172 R N -3.152 117.340 120.500 -0.014 0.000 2.712 172 R HA 0.682 5.015 4.340 -0.011 0.000 0.272 172 R C -1.542 174.745 176.300 -0.022 0.000 1.032 172 R CA -1.020 55.084 56.100 0.008 0.000 0.874 172 R CB 1.123 31.449 30.300 0.044 0.000 1.256 172 R HN -0.129 nan 8.270 nan 0.000 0.468 173 V N 1.455 121.389 119.914 0.034 0.000 2.487 173 V HA 0.502 4.615 4.120 -0.011 0.000 0.298 173 V C -0.504 175.695 176.094 0.175 0.000 1.028 173 V CA -0.798 61.540 62.300 0.062 0.000 0.860 173 V CB 1.748 33.591 31.823 0.033 0.000 0.991 173 V HN 0.543 nan 8.190 nan 0.000 0.427 174 V N 4.367 124.376 119.914 0.159 0.000 2.513 174 V HA 0.525 4.638 4.120 -0.011 0.000 0.299 174 V C -0.090 176.176 176.094 0.287 0.000 1.035 174 V CA -0.853 61.582 62.300 0.225 0.000 0.889 174 V CB 1.924 33.910 31.823 0.271 0.000 0.988 174 V HN 0.872 nan 8.190 nan 0.000 0.440 175 K N 4.195 124.703 120.400 0.179 0.000 2.307 175 K HA 0.555 4.869 4.320 -0.011 0.000 0.263 175 K C -1.241 175.313 176.600 -0.077 0.000 0.973 175 K CA -0.760 55.503 56.287 -0.040 0.000 0.846 175 K CB 1.612 34.011 32.500 -0.169 0.000 1.100 175 K HN 0.578 nan 8.250 nan 0.000 0.438 176 L N 4.788 125.903 121.223 -0.180 0.000 2.283 176 L HA 0.218 4.551 4.340 -0.011 0.000 0.287 176 L C -0.465 176.250 176.870 -0.259 0.000 1.073 176 L CA 0.271 54.888 54.840 -0.371 0.000 0.822 176 L CB 0.602 42.224 42.059 -0.729 0.000 1.186 176 L HN 0.616 nan 8.230 nan 0.000 0.436 177 E N 3.712 123.796 120.200 -0.194 0.000 2.360 177 E HA 0.146 4.489 4.350 -0.011 0.000 0.269 177 E C 0.823 177.354 176.600 -0.116 0.000 1.022 177 E CA 0.323 56.637 56.400 -0.144 0.000 0.887 177 E CB 1.220 30.862 29.700 -0.097 0.000 0.990 177 E HN 0.849 nan 8.360 nan 0.000 0.426 178 A N 3.581 126.349 122.820 -0.086 0.000 1.930 178 A HA -0.224 4.089 4.320 -0.011 0.000 0.217 178 A C 2.174 179.734 177.584 -0.041 0.000 1.175 178 A CA 1.993 53.999 52.037 -0.052 0.000 0.627 178 A CB -0.743 18.241 19.000 -0.026 0.000 0.815 178 A HN 0.785 nan 8.150 nan 0.000 0.443 179 E N -0.051 120.127 120.200 -0.038 0.000 2.008 179 E HA -0.129 4.214 4.350 -0.011 0.000 0.191 179 E C 2.311 178.889 176.600 -0.036 0.000 0.986 179 E CA 1.985 58.368 56.400 -0.029 0.000 0.807 179 E CB -1.188 28.499 29.700 -0.022 0.000 0.766 179 E HN 0.982 nan 8.360 nan 0.000 0.450 180 S N -0.256 115.418 115.700 -0.044 0.000 2.461 180 S HA -0.029 4.434 4.470 -0.011 0.000 0.228 180 S C 1.090 175.654 174.600 -0.059 0.000 1.005 180 S CA 0.896 59.069 58.200 -0.045 0.000 0.942 180 S CB -0.031 63.144 63.200 -0.042 0.000 0.776 180 S HN 0.543 nan 8.310 nan 0.000 0.514 181 N N 1.317 119.968 118.700 -0.080 0.000 2.741 181 N HA -0.152 4.581 4.740 -0.011 0.000 0.251 181 N C -1.010 174.425 175.510 -0.126 0.000 1.112 181 N CA 0.825 53.809 53.050 -0.111 0.000 0.750 181 N CB -2.242 36.191 38.487 -0.091 0.000 1.119 181 N HN 0.737 nan 8.380 nan 0.000 0.561 182 N N 0.177 118.813 118.700 -0.107 0.000 2.508 182 N HA 0.222 4.955 4.740 -0.011 0.000 0.285 182 N C -0.289 175.151 175.510 -0.117 0.000 1.144 182 N CA -0.437 52.557 53.050 -0.093 0.000 0.978 182 N CB 0.775 39.228 38.487 -0.058 0.000 1.180 182 N HN 0.156 nan 8.380 nan 0.000 0.484 183 Q N 1.987 121.733 119.800 -0.090 0.000 2.322 183 Q HA 0.311 4.644 4.340 -0.011 0.000 0.256 183 Q C -1.085 174.913 176.000 -0.003 0.000 0.960 183 Q CA -0.705 55.063 55.803 -0.058 0.000 0.934 183 Q CB 0.868 29.596 28.738 -0.017 0.000 1.200 183 Q HN 0.461 nan 8.270 nan 0.000 0.435 184 V N 1.675 121.597 119.914 0.013 0.000 2.459 184 V HA 0.523 4.637 4.120 -0.011 0.000 0.295 184 V C -0.287 175.855 176.094 0.079 0.000 1.029 184 V CA -0.851 61.470 62.300 0.035 0.000 0.874 184 V CB 1.658 33.493 31.823 0.020 0.000 0.985 184 V HN 0.439 nan 8.190 nan 0.000 0.438 185 V N 6.969 126.931 119.914 0.080 0.000 2.387 185 V HA 0.229 4.342 4.120 -0.011 0.000 0.260 185 V C 0.666 176.832 176.094 0.119 0.000 1.054 185 V CA -0.261 62.105 62.300 0.109 0.000 0.967 185 V CB 0.407 32.283 31.823 0.089 0.000 1.036 185 V HN 0.819 nan 8.190 nan 0.000 0.481 186 L N 8.229 129.559 121.223 0.178 0.000 2.559 186 L HA 0.119 4.452 4.340 -0.011 0.000 0.282 186 L C -1.221 175.725 176.870 0.128 0.000 1.232 186 L CA -1.059 53.879 54.840 0.162 0.000 0.885 186 L CB 0.470 42.700 42.059 0.284 0.000 1.131 186 L HN 0.487 nan 8.230 nan 0.000 0.498 187 P HA 0.007 nan 4.420 nan 0.000 0.262 187 P C -0.301 176.941 177.300 -0.098 0.000 1.647 187 P CA 0.048 63.128 63.100 -0.034 0.000 0.865 187 P CB -0.498 31.160 31.700 -0.069 0.000 1.834 188 F N 0.360 120.324 119.950 0.024 0.000 2.553 188 F HA 0.041 4.564 4.527 -0.008 0.000 0.356 188 F C 1.560 177.371 175.800 0.019 0.000 1.142 188 F CA 0.717 58.728 58.000 0.019 0.000 1.322 188 F CB 0.180 39.196 39.000 0.026 0.000 1.126 188 F HN -0.156 nan 8.300 nan 0.000 0.599 189 T N 2.813 117.475 114.554 0.179 0.000 2.747 189 T HA 0.126 4.470 4.350 -0.011 0.000 0.301 189 T C -0.210 174.562 174.700 0.119 0.000 0.952 189 T CA -0.326 61.840 62.100 0.110 0.000 0.983 189 T CB 0.162 69.069 68.868 0.064 0.000 0.930 189 T HN 0.638 nan 8.240 nan 0.000 0.494 190 D N 0.926 121.384 120.400 0.096 0.000 2.772 190 D HA -0.197 4.437 4.640 -0.011 0.000 0.233 190 D C 0.247 176.593 176.300 0.077 0.000 1.143 190 D CA 0.885 54.930 54.000 0.074 0.000 0.700 190 D CB -1.719 39.116 40.800 0.058 0.000 1.076 190 D HN 0.751 nan 8.370 nan 0.000 0.430 191 I N -0.490 120.136 120.570 0.093 0.000 2.683 191 I HA 0.374 4.537 4.170 -0.011 0.000 0.286 191 I C 1.243 177.379 176.117 0.031 0.000 1.175 191 I CA 0.751 62.080 61.300 0.048 0.000 1.429 191 I CB 0.515 38.513 38.000 -0.004 0.000 1.371 191 I HN 0.172 nan 8.210 nan 0.000 0.569 192 T N 5.787 120.359 114.554 0.030 0.000 2.792 192 T HA 0.673 5.017 4.350 -0.011 0.000 0.280 192 T C 0.767 175.512 174.700 0.076 0.000 0.990 192 T CA 0.545 62.670 62.100 0.042 0.000 0.960 192 T CB 1.014 69.904 68.868 0.037 0.000 0.939 192 T HN 2.403 nan 8.240 nan 0.000 0.439 193 A N 4.560 127.435 122.820 0.092 0.000 2.415 193 A HA -0.088 4.226 4.320 -0.011 0.000 0.292 193 A C -1.940 175.778 177.584 0.223 0.000 1.452 193 A CA -0.306 51.841 52.037 0.183 0.000 0.750 193 A CB -1.518 17.672 19.000 0.316 0.000 1.099 193 A HN 0.520 nan 8.150 nan 0.000 0.391 194 P HA 0.156 nan 4.420 nan 0.000 0.271 194 P C 0.601 177.919 177.300 0.030 0.000 1.216 194 P CA 0.020 63.134 63.100 0.022 0.000 0.776 194 P CB 1.083 32.714 31.700 -0.115 0.000 0.881 195 W N 3.386 124.600 121.300 -0.144 0.000 4.714 195 W HA 0.266 4.918 4.660 -0.013 0.000 0.177 195 W C 0.104 176.545 176.519 -0.129 0.000 2.961 195 W CA 1.154 58.384 57.345 -0.192 0.000 1.926 195 W CB -0.075 29.215 29.460 -0.284 0.000 1.627 195 W HN 0.387 nan 8.180 nan 0.000 0.726 196 G N 2.647 111.654 108.800 0.346 0.000 2.491 196 G HA2 0.384 4.337 3.960 -0.011 0.000 0.242 196 G HA3 0.384 4.337 3.960 -0.011 0.000 0.242 196 G C -1.023 173.930 174.900 0.089 0.000 1.266 196 G CA -0.063 45.155 45.100 0.197 0.000 0.844 196 G HN 0.201 nan 8.290 nan 0.000 0.571 197 I N 0.394 121.005 120.570 0.069 0.000 2.918 197 I HA 0.693 4.857 4.170 -0.011 0.000 0.301 197 I C -0.749 175.407 176.117 0.065 0.000 1.312 197 I CA -0.927 60.407 61.300 0.057 0.000 1.007 197 I CB 2.165 40.178 38.000 0.022 0.000 1.281 197 I HN 0.805 nan 8.210 nan 0.000 0.440 198 A N 5.163 128.041 122.820 0.097 0.000 2.594 198 A HA 0.744 5.057 4.320 -0.011 0.000 0.295 198 A C -2.098 175.557 177.584 0.118 0.000 1.071 198 A CA -0.511 51.580 52.037 0.089 0.000 0.685 198 A CB 1.985 21.032 19.000 0.079 0.000 1.285 198 A HN 0.642 nan 8.150 nan 0.000 0.405 199 V N 2.127 122.068 119.914 0.043 0.000 2.540 199 V HA 0.649 4.762 4.120 -0.011 0.000 0.302 199 V C -1.047 175.100 176.094 0.088 0.000 1.035 199 V CA -0.368 61.926 62.300 -0.009 0.000 0.873 199 V CB 1.617 33.315 31.823 -0.208 0.000 0.992 199 V HN 1.177 nan 8.190 nan 0.000 0.428 200 D N 4.480 124.981 120.400 0.169 0.000 2.478 200 D HA 0.413 5.046 4.640 -0.011 0.000 0.263 200 D C 0.894 177.248 176.300 0.090 0.000 1.153 200 D CA 0.307 54.400 54.000 0.155 0.000 1.038 200 D CB 1.205 42.156 40.800 0.253 0.000 1.120 200 D HN 0.551 nan 8.370 nan 0.000 0.564 201 E N -0.725 119.522 120.200 0.079 0.000 2.338 201 E HA 0.103 4.446 4.350 -0.011 0.000 0.197 201 E C 1.773 178.405 176.600 0.053 0.000 1.007 201 E CA 1.232 57.668 56.400 0.060 0.000 0.849 201 E CB -0.769 28.964 29.700 0.054 0.000 0.774 201 E HN 0.655 nan 8.360 nan 0.000 0.506 202 A N -0.873 121.981 122.820 0.057 0.000 2.278 202 A HA 0.504 4.818 4.320 -0.011 0.000 0.212 202 A C 2.172 179.771 177.584 0.025 0.000 1.213 202 A CA 1.060 53.121 52.037 0.040 0.000 0.840 202 A CB -0.567 18.456 19.000 0.039 0.000 0.866 202 A HN 1.464 nan 8.150 nan 0.000 0.489 203 G N -1.090 107.726 108.800 0.026 0.000 2.162 203 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.260 203 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.260 203 G C 0.376 175.239 174.900 -0.061 0.000 0.976 203 G CA 0.529 45.633 45.100 0.008 0.000 0.655 203 G HN 0.602 nan 8.290 nan 0.000 0.533 204 T N 0.561 115.072 114.554 -0.072 0.000 2.869 204 T HA 0.504 4.847 4.350 -0.011 0.000 0.295 204 T C 0.324 174.852 174.700 -0.286 0.000 0.987 204 T CA -0.094 61.889 62.100 -0.195 0.000 1.109 204 T CB 2.304 71.050 68.868 -0.204 0.000 0.932 204 T HN 0.427 nan 8.240 nan 0.000 0.518 205 V N 4.431 124.134 119.914 -0.352 0.000 2.384 205 V HA 0.392 4.506 4.120 -0.011 0.000 0.287 205 V C -1.043 174.955 176.094 -0.161 0.000 1.020 205 V CA -0.894 61.284 62.300 -0.203 0.000 0.850 205 V CB 0.619 32.398 31.823 -0.073 0.000 0.987 205 V HN 0.792 nan 8.190 nan 0.000 0.436 206 Y N 3.300 123.649 120.300 0.081 0.000 2.341 206 Y HA 0.737 5.280 4.550 -0.012 0.000 0.337 206 Y C 0.019 175.949 175.900 0.050 0.000 1.014 206 Y CA -0.876 57.288 58.100 0.107 0.000 1.111 206 Y CB 2.046 40.556 38.460 0.083 0.000 1.194 206 Y HN 0.352 nan 8.280 nan 0.000 0.462 207 V N 2.021 122.022 119.914 0.146 0.000 2.760 207 V HA 0.430 4.543 4.120 -0.011 0.000 0.309 207 V C -0.373 175.732 176.094 0.018 0.000 1.077 207 V CA -1.046 61.249 62.300 -0.007 0.000 0.910 207 V CB 2.462 34.106 31.823 -0.299 0.000 1.008 207 V HN 0.846 nan 8.190 nan 0.000 0.424 208 T N 0.724 115.293 114.554 0.025 0.000 2.845 208 T HA 0.536 4.880 4.350 -0.011 0.000 0.288 208 T C -0.342 174.393 174.700 0.058 0.000 0.980 208 T CA -0.627 61.488 62.100 0.025 0.000 1.071 208 T CB 1.117 69.984 68.868 -0.002 0.000 0.941 208 T HN 0.687 nan 8.240 nan 0.000 0.487 209 E N 2.743 122.975 120.200 0.054 0.000 2.028 209 E HA 0.107 4.450 4.350 -0.011 0.000 0.266 209 E C 0.827 177.494 176.600 0.112 0.000 0.962 209 E CA -0.701 55.754 56.400 0.091 0.000 0.784 209 E CB 0.405 30.133 29.700 0.046 0.000 1.114 209 E HN 0.804 nan 8.360 nan 0.000 0.414 210 H N 3.041 122.125 119.070 0.023 0.000 2.502 210 H HA -0.032 4.517 4.556 -0.012 0.000 0.283 210 H C 0.871 176.162 175.328 -0.061 0.000 1.015 210 H CA 1.149 57.167 56.048 -0.049 0.000 1.298 210 H CB 0.223 29.939 29.762 -0.076 0.000 1.411 210 H HN 0.372 nan 8.280 nan 0.000 0.556 211 N N -0.083 118.278 118.700 -0.565 0.000 2.236 211 N HA -0.030 4.703 4.740 -0.011 0.000 0.196 211 N C 1.152 176.547 175.510 -0.192 0.000 1.114 211 N CA 0.606 53.381 53.050 -0.459 0.000 0.859 211 N CB -0.022 38.166 38.487 -0.499 0.000 0.982 211 N HN 0.186 nan 8.380 nan 0.000 0.493 212 T N 0.091 114.577 114.554 -0.113 0.000 3.054 212 T HA 0.126 4.470 4.350 -0.011 0.000 0.255 212 T C -0.331 174.348 174.700 -0.036 0.000 1.035 212 T CA -0.287 61.781 62.100 -0.053 0.000 0.941 212 T CB -0.509 68.349 68.868 -0.018 0.000 1.026 212 T HN 0.220 nan 8.240 nan 0.000 0.533 213 N N 2.476 121.145 118.700 -0.052 0.000 2.740 213 N HA -0.129 4.604 4.740 -0.011 0.000 0.248 213 N C -0.519 174.983 175.510 -0.013 0.000 1.062 213 N CA 0.807 53.830 53.050 -0.046 0.000 0.704 213 N CB -1.351 37.109 38.487 -0.045 0.000 0.968 213 N HN 0.649 nan 8.380 nan 0.000 0.547 214 Q N -0.972 118.829 119.800 0.002 0.000 2.528 214 Q HA 0.798 5.131 4.340 -0.011 0.000 0.289 214 Q C -0.592 175.427 176.000 0.031 0.000 1.091 214 Q CA -0.992 54.837 55.803 0.043 0.000 0.797 214 Q CB 2.487 31.265 28.738 0.065 0.000 1.466 214 Q HN 0.023 nan 8.270 nan 0.000 0.436 215 V N 1.169 121.142 119.914 0.097 0.000 2.638 215 V HA 0.571 4.684 4.120 -0.011 0.000 0.306 215 V C -0.469 175.747 176.094 0.203 0.000 1.052 215 V CA -0.762 61.608 62.300 0.117 0.000 0.885 215 V CB 1.682 33.546 31.823 0.068 0.000 0.999 215 V HN 0.637 nan 8.190 nan 0.000 0.424 216 V N 2.057 122.083 119.914 0.186 0.000 3.046 216 V HA 0.880 4.993 4.120 -0.011 0.000 0.316 216 V C -0.698 175.549 176.094 0.255 0.000 1.104 216 V CA -0.941 61.488 62.300 0.215 0.000 1.006 216 V CB 1.990 33.944 31.823 0.219 0.000 1.058 216 V HN 1.016 nan 8.190 nan 0.000 0.440 217 K N 1.868 122.381 120.400 0.189 0.000 2.482 217 K HA 0.864 5.177 4.320 -0.011 0.000 0.257 217 K C -2.000 174.558 176.600 -0.071 0.000 0.969 217 K CA -0.930 55.367 56.287 0.018 0.000 0.842 217 K CB 2.605 34.972 32.500 -0.221 0.000 1.359 217 K HN 0.716 nan 8.250 nan 0.000 0.441 218 L N 2.792 123.870 121.223 -0.241 0.000 2.406 218 L HA 0.413 4.747 4.340 -0.011 0.000 0.272 218 L C -1.485 175.205 176.870 -0.300 0.000 0.980 218 L CA -0.632 53.965 54.840 -0.405 0.000 0.831 218 L CB 1.647 43.165 42.059 -0.902 0.000 1.253 218 L HN 0.766 nan 8.230 nan 0.000 0.406 219 L N 4.441 125.531 121.223 -0.222 0.000 2.426 219 L HA 0.487 4.821 4.340 -0.011 0.000 0.271 219 L C 0.782 177.575 176.870 -0.127 0.000 1.169 219 L CA -0.019 54.727 54.840 -0.157 0.000 0.836 219 L CB 1.056 43.050 42.059 -0.108 0.000 1.112 219 L HN 0.839 nan 8.230 nan 0.000 0.465 220 A N 2.631 125.399 122.820 -0.086 0.000 2.524 220 A HA 0.402 4.715 4.320 -0.011 0.000 0.250 220 A C 1.281 178.844 177.584 -0.034 0.000 1.078 220 A CA 0.450 52.461 52.037 -0.043 0.000 0.761 220 A CB -0.392 18.602 19.000 -0.011 0.000 1.012 220 A HN 1.145 nan 8.150 nan 0.000 0.500 221 G N 1.468 110.253 108.800 -0.025 0.000 2.189 221 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.267 221 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.267 221 G C 0.722 175.596 174.900 -0.043 0.000 0.975 221 G CA 0.985 46.070 45.100 -0.024 0.000 0.644 221 G HN 1.897 nan 8.290 nan 0.000 0.537 222 S N -0.616 115.043 115.700 -0.068 0.000 2.617 222 S HA 0.585 5.048 4.470 -0.011 0.000 0.269 222 S C 1.702 176.247 174.600 -0.091 0.000 1.292 222 S CA 0.920 59.074 58.200 -0.078 0.000 1.010 222 S CB 1.081 64.223 63.200 -0.096 0.000 0.944 222 S HN 0.596 nan 8.310 nan 0.000 0.536 223 T N 1.250 115.760 114.554 -0.074 0.000 3.057 223 T HA 0.199 4.543 4.350 -0.011 0.000 0.254 223 T C 0.860 175.512 174.700 -0.079 0.000 1.094 223 T CA 0.667 62.728 62.100 -0.066 0.000 1.088 223 T CB -0.227 68.617 68.868 -0.040 0.000 0.934 223 T HN 0.851 nan 8.240 nan 0.000 0.497 224 T N 0.143 114.641 114.554 -0.093 0.000 2.816 224 T HA 0.606 4.949 4.350 -0.011 0.000 0.299 224 T C -0.806 173.818 174.700 -0.126 0.000 1.230 224 T CA -0.519 61.522 62.100 -0.099 0.000 1.007 224 T CB 1.994 70.834 68.868 -0.046 0.000 1.289 224 T HN 0.144 nan 8.240 nan 0.000 0.508 225 S N 0.442 116.078 115.700 -0.107 0.000 2.718 225 S HA 0.894 5.357 4.470 -0.011 0.000 0.300 225 S C -0.269 174.325 174.600 -0.011 0.000 1.117 225 S CA -0.404 57.739 58.200 -0.094 0.000 1.002 225 S CB 1.347 64.521 63.200 -0.044 0.000 1.092 225 S HN 1.343 nan 8.310 nan 0.000 0.542 226 T N -1.113 113.452 114.554 0.018 0.000 2.906 226 T HA 0.606 4.949 4.350 -0.011 0.000 0.295 226 T C -0.828 173.921 174.700 0.081 0.000 1.075 226 T CA -0.804 61.319 62.100 0.039 0.000 1.005 226 T CB 1.126 70.003 68.868 0.016 0.000 1.136 226 T HN 0.582 nan 8.240 nan 0.000 0.498 227 V N 2.840 122.800 119.914 0.078 0.000 2.368 227 V HA 0.251 4.364 4.120 -0.011 0.000 0.266 227 V C 0.126 176.281 176.094 0.102 0.000 1.045 227 V CA -0.726 61.635 62.300 0.102 0.000 0.899 227 V CB 0.019 31.893 31.823 0.085 0.000 1.006 227 V HN 0.707 nan 8.190 nan 0.000 0.470 228 L N 8.763 130.079 121.223 0.155 0.000 2.543 228 L HA 0.142 4.475 4.340 -0.011 0.000 0.285 228 L C -1.407 175.506 176.870 0.071 0.000 1.236 228 L CA -0.431 54.484 54.840 0.125 0.000 0.871 228 L CB -0.012 42.208 42.059 0.268 0.000 1.121 228 L HN 0.483 nan 8.230 nan 0.000 0.501 229 P HA 0.068 nan 4.420 nan 0.000 0.228 229 P C -0.443 176.750 177.300 -0.179 0.000 1.748 229 P CA -0.102 62.943 63.100 -0.091 0.000 0.909 229 P CB -0.410 31.226 31.700 -0.107 0.000 1.882 230 F N 1.052 121.008 119.950 0.010 0.000 2.444 230 F HA 0.310 4.832 4.527 -0.008 0.000 0.331 230 F C 1.662 177.464 175.800 0.002 0.000 1.167 230 F CA 0.653 58.655 58.000 0.003 0.000 1.262 230 F CB 0.438 39.442 39.000 0.006 0.000 1.196 230 F HN -0.024 nan 8.300 nan 0.000 0.583 231 T N -1.976 112.699 114.554 0.203 0.000 2.912 231 T HA 0.542 4.885 4.350 -0.011 0.000 0.299 231 T C 0.277 175.033 174.700 0.093 0.000 1.052 231 T CA -0.530 61.635 62.100 0.108 0.000 0.996 231 T CB 1.469 70.371 68.868 0.057 0.000 1.070 231 T HN 1.230 nan 8.240 nan 0.000 0.465 232 G N 1.687 110.521 108.800 0.056 0.000 2.155 232 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.257 232 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.257 232 G C 0.142 175.053 174.900 0.017 0.000 0.983 232 G CA 0.205 45.324 45.100 0.032 0.000 0.676 232 G HN 0.990 nan 8.290 nan 0.000 0.528 233 L N -0.083 121.150 121.223 0.017 0.000 2.506 233 L HA 0.227 4.561 4.340 -0.011 0.000 0.281 233 L C 0.643 177.485 176.870 -0.048 0.000 1.228 233 L CA 0.175 54.995 54.840 -0.034 0.000 0.850 233 L CB 0.418 42.437 42.059 -0.067 0.000 1.110 233 L HN 0.247 nan 8.230 nan 0.000 0.496 234 N N 1.209 119.867 118.700 -0.070 0.000 2.609 234 N HA 0.169 4.902 4.740 -0.011 0.000 0.268 234 N C -1.026 174.417 175.510 -0.111 0.000 1.106 234 N CA -0.334 52.669 53.050 -0.079 0.000 0.823 234 N CB 0.787 39.237 38.487 -0.063 0.000 1.263 234 N HN 0.582 nan 8.380 nan 0.000 0.533 235 T N 1.792 116.266 114.554 -0.132 0.000 3.574 235 T HA -0.095 4.249 4.350 -0.011 0.000 0.406 235 T C -2.775 171.811 174.700 -0.189 0.000 0.765 235 T CA -0.141 61.857 62.100 -0.170 0.000 2.116 235 T CB -1.329 67.430 68.868 -0.182 0.000 1.724 235 T HN 0.509 nan 8.240 nan 0.000 0.738 236 P HA 0.326 nan 4.420 nan 0.000 0.276 236 P C 0.554 177.721 177.300 -0.222 0.000 1.264 236 P CA -0.280 62.708 63.100 -0.187 0.000 0.769 236 P CB 0.775 32.369 31.700 -0.177 0.000 0.840 237 L N 1.928 122.962 121.223 -0.315 0.000 2.701 237 L HA 0.428 4.761 4.340 -0.011 0.000 0.238 237 L C 1.032 177.769 176.870 -0.221 0.000 1.106 237 L CA 0.205 54.710 54.840 -0.558 0.000 0.898 237 L CB 0.365 41.972 42.059 -0.753 0.000 1.188 237 L HN 0.380 nan 8.230 nan 0.000 0.508 238 A N -0.352 122.401 122.820 -0.112 0.000 2.602 238 A HA 0.760 5.073 4.320 -0.011 0.000 0.290 238 A C -1.689 175.885 177.584 -0.017 0.000 1.114 238 A CA -0.449 51.583 52.037 -0.009 0.000 0.683 238 A CB 2.454 21.457 19.000 0.006 0.000 1.281 238 A HN -0.219 nan 8.150 nan 0.000 0.416 239 V N -0.578 119.348 119.914 0.021 0.000 2.924 239 V HA 0.785 4.899 4.120 -0.011 0.000 0.300 239 V C -0.626 175.493 176.094 0.042 0.000 1.227 239 V CA 0.413 62.728 62.300 0.024 0.000 0.954 239 V CB 1.623 33.463 31.823 0.028 0.000 1.055 239 V HN 2.325 nan 8.190 nan 0.000 0.429 240 A N 4.472 127.335 122.820 0.071 0.000 2.485 240 A HA 1.003 5.316 4.320 -0.011 0.000 0.292 240 A C -1.355 176.279 177.584 0.084 0.000 1.147 240 A CA -0.405 51.670 52.037 0.064 0.000 0.750 240 A CB 2.247 21.272 19.000 0.041 0.000 1.331 240 A HN 1.845 nan 8.150 nan 0.000 0.419 241 V N 1.421 121.359 119.914 0.040 0.000 2.777 241 V HA 0.581 4.694 4.120 -0.011 0.000 0.306 241 V C -1.671 174.470 176.094 0.079 0.000 1.112 241 V CA -0.407 61.894 62.300 0.001 0.000 0.917 241 V CB 1.939 33.582 31.823 -0.300 0.000 1.018 241 V HN 1.235 nan 8.190 nan 0.000 0.426 242 D N 3.699 124.193 120.400 0.156 0.000 2.564 242 D HA 0.366 5.000 4.640 -0.011 0.000 0.273 242 D C 1.173 177.528 176.300 0.091 0.000 1.192 242 D CA 0.261 54.340 54.000 0.131 0.000 1.080 242 D CB 1.219 42.139 40.800 0.199 0.000 1.160 242 D HN 0.510 nan 8.370 nan 0.000 0.607 243 S N -1.438 114.310 115.700 0.080 0.000 2.453 243 S HA -0.114 4.350 4.470 -0.011 0.000 0.231 243 S C 0.822 175.458 174.600 0.061 0.000 1.005 243 S CA 0.545 58.783 58.200 0.064 0.000 0.949 243 S CB -0.353 62.880 63.200 0.055 0.000 0.774 243 S HN 0.414 nan 8.310 nan 0.000 0.510 244 D N 1.445 121.884 120.400 0.066 0.000 2.363 244 D HA 0.158 4.791 4.640 -0.011 0.000 0.226 244 D C 0.411 176.738 176.300 0.045 0.000 1.020 244 D CA 0.089 54.120 54.000 0.052 0.000 0.892 244 D CB -0.273 40.557 40.800 0.051 0.000 0.900 244 D HN 0.299 nan 8.370 nan 0.000 0.531 245 R N -0.774 119.758 120.500 0.054 0.000 3.627 245 R HA -0.148 4.185 4.340 -0.011 0.000 0.281 245 R C -0.232 176.066 176.300 -0.004 0.000 1.140 245 R CA 0.704 56.830 56.100 0.044 0.000 0.761 245 R CB -2.771 27.579 30.300 0.083 0.000 1.181 245 R HN 0.034 nan 8.270 nan 0.000 0.472 246 T N 0.147 114.696 114.554 -0.010 0.000 2.901 246 T HA 0.377 4.721 4.350 -0.011 0.000 0.301 246 T C 0.464 175.065 174.700 -0.165 0.000 1.012 246 T CA -0.329 61.700 62.100 -0.117 0.000 1.135 246 T CB 1.238 70.016 68.868 -0.149 0.000 0.936 246 T HN 0.008 nan 8.240 nan 0.000 0.539 247 V N 4.442 124.214 119.914 -0.237 0.000 2.398 247 V HA 0.416 4.530 4.120 -0.011 0.000 0.286 247 V C -0.909 175.099 176.094 -0.143 0.000 1.026 247 V CA -0.875 61.345 62.300 -0.133 0.000 0.868 247 V CB 0.597 32.406 31.823 -0.022 0.000 0.982 247 V HN 0.782 nan 8.190 nan 0.000 0.443 248 Y N 2.810 123.134 120.300 0.040 0.000 2.393 248 Y HA 0.725 5.270 4.550 -0.009 0.000 0.341 248 Y C -0.065 175.829 175.900 -0.009 0.000 0.988 248 Y CA -0.961 57.173 58.100 0.058 0.000 1.078 248 Y CB 2.206 40.695 38.460 0.049 0.000 1.203 248 Y HN 0.357 nan 8.280 nan 0.000 0.453 249 V N 2.418 122.375 119.914 0.072 0.000 2.588 249 V HA 0.605 4.718 4.120 -0.011 0.000 0.304 249 V C -0.365 175.700 176.094 -0.050 0.000 1.042 249 V CA -1.232 61.010 62.300 -0.096 0.000 0.877 249 V CB 1.754 33.327 31.823 -0.417 0.000 0.996 249 V HN 0.892 nan 8.190 nan 0.000 0.425 250 A N 2.550 125.332 122.820 -0.064 0.000 2.544 250 A HA 0.363 4.677 4.320 -0.011 0.000 0.301 250 A C 0.119 177.629 177.584 -0.124 0.000 1.368 250 A CA 0.010 52.001 52.037 -0.078 0.000 1.045 250 A CB -0.354 18.591 19.000 -0.091 0.000 1.129 250 A HN 0.816 nan 8.150 nan 0.000 0.540 251 D N 2.308 122.648 120.400 -0.101 0.000 2.524 251 D HA 0.202 4.835 4.640 -0.011 0.000 0.222 251 D C 1.275 177.511 176.300 -0.107 0.000 1.142 251 D CA -0.345 53.589 54.000 -0.111 0.000 0.973 251 D CB 0.392 41.145 40.800 -0.079 0.000 1.025 251 D HN 0.500 nan 8.370 nan 0.000 0.519 252 R N 2.042 122.457 120.500 -0.141 0.000 2.081 252 R HA -0.030 4.304 4.340 -0.011 0.000 0.235 252 R C 1.973 178.205 176.300 -0.113 0.000 1.131 252 R CA 1.974 57.987 56.100 -0.145 0.000 0.960 252 R CB -0.793 29.386 30.300 -0.203 0.000 0.856 252 R HN 0.369 nan 8.270 nan 0.000 0.436 253 G N -0.991 107.744 108.800 -0.108 0.000 2.559 253 G HA2 -0.194 3.759 3.960 -0.011 0.000 0.216 253 G HA3 -0.194 3.759 3.960 -0.011 0.000 0.216 253 G C 0.640 175.504 174.900 -0.060 0.000 1.126 253 G CA 0.699 45.750 45.100 -0.082 0.000 0.778 253 G HN 0.548 nan 8.290 nan 0.000 0.543 254 N N 0.552 119.218 118.700 -0.057 0.000 2.203 254 N HA 0.118 4.851 4.740 -0.011 0.000 0.207 254 N C -0.441 175.049 175.510 -0.034 0.000 1.130 254 N CA -0.193 52.835 53.050 -0.037 0.000 0.861 254 N CB 0.613 39.084 38.487 -0.026 0.000 1.005 254 N HN -0.043 nan 8.380 nan 0.000 0.507 255 D N 1.770 122.141 120.400 -0.049 0.000 2.704 255 D HA -0.205 4.428 4.640 -0.011 0.000 0.232 255 D C -0.124 176.150 176.300 -0.044 0.000 1.183 255 D CA 1.116 55.083 54.000 -0.054 0.000 0.647 255 D CB -0.762 40.011 40.800 -0.045 0.000 1.013 255 D HN 0.629 nan 8.370 nan 0.000 0.415 256 R N -2.859 117.620 120.500 -0.035 0.000 2.734 256 R HA 0.681 5.014 4.340 -0.011 0.000 0.271 256 R C -1.501 174.817 176.300 0.029 0.000 1.021 256 R CA -1.052 55.060 56.100 0.020 0.000 0.893 256 R CB 1.273 31.599 30.300 0.045 0.000 1.244 256 R HN -0.116 nan 8.270 nan 0.000 0.464 257 V N 1.938 121.932 119.914 0.133 0.000 2.417 257 V HA 0.462 4.575 4.120 -0.011 0.000 0.291 257 V C 0.034 176.229 176.094 0.168 0.000 1.024 257 V CA -0.657 61.743 62.300 0.167 0.000 0.861 257 V CB 1.527 33.545 31.823 0.324 0.000 0.985 257 V HN 0.616 nan 8.190 nan 0.000 0.436 258 V N 2.418 122.407 119.914 0.124 0.000 2.667 258 V HA 0.775 4.889 4.120 -0.011 0.000 0.308 258 V C -0.564 175.639 176.094 0.182 0.000 1.048 258 V CA -0.864 61.525 62.300 0.149 0.000 0.928 258 V CB 1.747 33.670 31.823 0.166 0.000 1.004 258 V HN 0.879 nan 8.190 nan 0.000 0.444 259 K N 2.839 123.313 120.400 0.123 0.000 2.371 259 K HA 0.782 5.095 4.320 -0.011 0.000 0.251 259 K C -2.036 174.525 176.600 -0.064 0.000 0.934 259 K CA -0.907 55.340 56.287 -0.067 0.000 0.798 259 K CB 2.139 34.526 32.500 -0.188 0.000 1.204 259 K HN 0.791 nan 8.250 nan 0.000 0.427 260 L N 3.475 124.603 121.223 -0.158 0.000 2.441 260 L HA 0.379 4.712 4.340 -0.011 0.000 0.270 260 L C -0.791 175.949 176.870 -0.217 0.000 0.973 260 L CA -0.081 54.606 54.840 -0.256 0.000 0.842 260 L CB 1.883 43.590 42.059 -0.588 0.000 1.239 260 L HN 0.820 nan 8.230 nan 0.000 0.406 261 T N 0.517 114.972 114.554 -0.164 0.000 2.909 261 T HA 0.663 5.007 4.350 -0.011 0.000 0.289 261 T C 0.822 175.468 174.700 -0.091 0.000 1.005 261 T CA 0.021 62.054 62.100 -0.110 0.000 1.084 261 T CB 1.645 70.477 68.868 -0.060 0.000 0.975 261 T HN 0.722 nan 8.240 nan 0.000 0.509 262 S N 1.500 117.165 115.700 -0.057 0.000 2.526 262 S HA 0.396 4.859 4.470 -0.011 0.000 0.220 262 S C 0.834 175.411 174.600 -0.039 0.000 1.017 262 S CA -0.465 57.707 58.200 -0.046 0.000 0.930 262 S CB -0.364 nan 63.200 nan 0.000 0.856 262 S HN 0.727 nan 8.310 nan 0.000 0.497 263 L N 2.849 124.064 121.223 -0.014 0.000 2.593 263 L HA 0.301 4.634 4.340 -0.011 0.000 0.287 263 L C 1.108 177.983 176.870 0.008 0.000 1.243 263 L CA -0.214 54.632 54.840 0.011 0.000 0.890 263 L CB -0.017 42.063 42.059 0.035 0.000 1.134 263 L HN 0.546 nan 8.230 nan 0.000 0.502 264 E N 3.180 123.384 120.200 0.007 0.000 2.390 264 E HA 0.135 4.478 4.350 -0.011 0.000 0.261 264 E C -0.560 176.102 176.600 0.104 0.000 1.076 264 E CA -0.255 56.139 56.400 -0.010 0.000 0.905 264 E CB 0.161 nan 29.700 nan 0.000 0.984 264 E HN 0.714 nan 8.360 nan 0.000 0.427 265 H N 0.354 119.364 119.070 -0.099 0.000 2.552 265 H HA 0.261 4.814 4.556 -0.004 0.000 0.311 265 H C -0.317 174.844 175.328 -0.279 0.000 1.071 265 H CA -0.676 55.236 56.048 -0.227 0.000 1.307 265 H CB 0.770 30.368 29.762 -0.273 0.000 1.416 265 H HN 0.833 nan 8.280 nan 0.000 0.464 266 H N 4.172 123.086 119.070 -0.261 0.000 3.034 266 H HA -0.122 4.430 4.556 -0.006 0.000 0.324 266 H C 1.081 176.209 175.328 -0.333 0.000 1.015 266 H CA 0.720 56.634 56.048 -0.223 0.000 1.429 266 H CB 0.183 29.831 29.762 -0.190 0.000 1.429 266 H HN 0.909 nan 8.280 nan 0.000 0.585 267 H N 2.488 121.278 119.070 -0.466 0.000 2.726 267 H HA -0.321 4.227 4.556 -0.014 0.000 0.315 267 H C -0.714 174.684 175.328 0.117 0.000 1.032 267 H CA 1.102 57.038 56.048 -0.187 0.000 1.166 267 H CB -2.241 27.393 29.762 -0.214 0.000 1.377 267 H HN 0.795 nan 8.280 nan 0.000 0.377 268 H N 0.000 119.057 119.070 -0.021 0.000 2.539 268 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 268 H CA 0.000 56.066 56.048 0.030 0.000 1.023 268 H CB 0.000 29.800 29.762 0.063 0.000 1.292 268 H HN 0.000 nan 8.280 nan 0.000 0.496