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 2a4k_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRLSGKTILV TGAASGIGRA ALDLFAREGA SLVAVDREER LLAEAVAALE DATA SEQUENCE AEAIAVVADV SDPKAVEAVF AEALEEFGRL HGVAHFAGVA HSALXXXXPL DATA SEQUENCE EAWEKVLRVN LTGSFLVARK AGEVLEEGGS LVLTGSVAGL GAFGLAHYAA DATA SEQUENCE GKLGVVGLAR TLALELARKG VRVNVLLPGL IQTPMTAGLP PWAWEQEVGA DATA SEQUENCE SPLGRAGRPE EVAQAALFLL SEESAYITGQ ALYVDGGRSI V 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 3 R N -0.790 119.707 120.500 -0.003 0.000 2.237 3 R HA 0.094 4.434 4.340 0.000 0.000 0.219 3 R C 1.103 177.374 176.300 -0.049 0.000 1.080 3 R CA 0.779 56.872 56.100 -0.011 0.000 0.995 3 R CB -0.080 30.232 30.300 0.019 0.000 0.875 3 R HN 0.325 nan 8.270 nan 0.000 0.462 4 L N 0.564 121.751 121.223 -0.060 0.000 3.066 4 L HA 0.210 4.550 4.340 0.000 0.000 0.265 4 L C -0.138 176.663 176.870 -0.115 0.000 1.232 4 L CA -0.323 54.450 54.840 -0.111 0.000 1.031 4 L CB 1.079 43.053 42.059 -0.142 0.000 1.379 4 L HN -0.093 nan 8.230 nan 0.000 0.563 5 S N 0.474 116.121 115.700 -0.089 0.000 2.558 5 S HA 0.257 4.728 4.470 0.000 0.000 0.288 5 S C 1.327 175.847 174.600 -0.132 0.000 1.318 5 S CA 0.832 58.980 58.200 -0.088 0.000 1.056 5 S CB 0.891 64.055 63.200 -0.060 0.000 0.853 5 S HN 0.695 nan 8.310 nan 0.000 0.505 6 G N 2.417 111.139 108.800 -0.130 0.000 2.168 6 G HA2 -0.272 3.689 3.960 0.000 0.000 0.263 6 G HA3 -0.272 3.689 3.960 0.000 0.000 0.263 6 G C -0.146 174.573 174.900 -0.302 0.000 0.977 6 G CA 0.513 45.514 45.100 -0.164 0.000 0.659 6 G HN 0.593 nan 8.290 nan 0.000 0.533 7 K N 0.468 120.682 120.400 -0.311 0.000 2.164 7 K HA 0.598 4.918 4.320 0.000 0.000 0.258 7 K C -0.255 176.266 176.600 -0.133 0.000 0.951 7 K CA -0.364 55.688 56.287 -0.391 0.000 0.844 7 K CB 1.478 33.779 32.500 -0.331 0.000 1.099 7 K HN 0.058 nan 8.250 nan 0.000 0.435 8 T N 3.410 118.040 114.554 0.126 0.000 2.767 8 T HA 0.449 4.799 4.350 0.000 0.000 0.284 8 T C -0.386 174.312 174.700 -0.003 0.000 0.973 8 T CA -0.597 61.466 62.100 -0.060 0.000 0.996 8 T CB 0.437 69.236 68.868 -0.116 0.000 0.927 8 T HN 0.237 nan 8.240 nan 0.000 0.456 9 I N 3.781 124.320 120.570 -0.052 0.000 2.465 9 I HA 0.421 4.591 4.170 0.000 0.000 0.291 9 I C -0.256 175.879 176.117 0.030 0.000 1.014 9 I CA -0.975 60.319 61.300 -0.010 0.000 1.093 9 I CB 1.708 39.691 38.000 -0.030 0.000 1.267 9 I HN 0.532 nan 8.210 nan 0.000 0.431 10 L N 6.984 128.214 121.223 0.011 0.000 2.289 10 L HA 0.582 4.922 4.340 0.000 0.000 0.285 10 L C -0.887 176.018 176.870 0.059 0.000 1.049 10 L CA -0.420 54.407 54.840 -0.021 0.000 0.804 10 L CB 1.320 43.257 42.059 -0.204 0.000 1.195 10 L HN 0.336 nan 8.230 nan 0.000 0.428 11 V N 3.528 123.501 119.914 0.098 0.000 2.376 11 V HA 0.364 4.484 4.120 0.000 0.000 0.287 11 V C 0.290 176.464 176.094 0.134 0.000 1.015 11 V CA -0.557 61.850 62.300 0.178 0.000 0.834 11 V CB 1.577 33.552 31.823 0.253 0.000 1.001 11 V HN 0.871 nan 8.190 nan 0.000 0.428 12 T N 0.657 115.295 114.554 0.141 0.000 2.902 12 T HA 0.583 4.933 4.350 0.000 0.000 0.280 12 T C 1.096 175.863 174.700 0.111 0.000 0.992 12 T CA 0.283 62.452 62.100 0.114 0.000 1.015 12 T CB 1.472 70.442 68.868 0.169 0.000 1.044 12 T HN 1.932 nan 8.240 nan 0.000 0.520 13 G N 0.223 109.052 108.800 0.049 0.000 2.305 13 G HA2 -0.102 3.858 3.960 0.000 0.000 0.287 13 G HA3 -0.102 3.858 3.960 0.000 0.000 0.287 13 G C 0.912 175.829 174.900 0.028 0.000 1.036 13 G CA 0.219 45.333 45.100 0.023 0.000 0.887 13 G HN 1.491 nan 8.290 nan 0.000 0.505 14 A N -0.925 121.915 122.820 0.034 0.000 2.119 14 A HA 0.490 4.810 4.320 0.000 0.000 0.217 14 A C 2.559 180.119 177.584 -0.039 0.000 1.153 14 A CA 1.839 53.879 52.037 0.006 0.000 0.692 14 A CB -0.219 18.799 19.000 0.029 0.000 0.799 14 A HN 1.730 nan 8.150 nan 0.000 0.458 15 A N 0.103 122.901 122.820 -0.035 0.000 2.147 15 A HA 0.308 4.629 4.320 0.000 0.000 0.211 15 A C 1.604 179.148 177.584 -0.067 0.000 1.160 15 A CA 0.770 52.780 52.037 -0.045 0.000 0.781 15 A CB -0.614 18.370 19.000 -0.026 0.000 0.842 15 A HN 0.706 nan 8.150 nan 0.000 0.475 16 S N -0.906 114.744 115.700 -0.082 0.000 2.606 16 S HA 0.370 4.840 4.470 0.000 0.000 0.257 16 S C 1.489 176.013 174.600 -0.127 0.000 1.327 16 S CA -0.001 58.139 58.200 -0.101 0.000 0.984 16 S CB 0.482 63.615 63.200 -0.112 0.000 0.941 16 S HN 0.574 nan 8.310 nan 0.000 0.576 17 G N 0.487 109.216 108.800 -0.119 0.000 2.545 17 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 17 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 17 G C 1.263 176.043 174.900 -0.200 0.000 1.218 17 G CA 1.131 46.155 45.100 -0.128 0.000 0.787 17 G HN 0.717 nan 8.290 nan 0.000 0.571 18 I N 1.304 121.723 120.570 -0.251 0.000 2.179 18 I HA -0.079 4.091 4.170 0.000 0.000 0.242 18 I C 3.135 178.823 176.117 -0.716 0.000 1.088 18 I CA 1.039 62.078 61.300 -0.436 0.000 1.357 18 I CB -0.622 37.123 38.000 -0.424 0.000 1.051 18 I HN 0.264 nan 8.210 nan 0.000 0.409 19 G N 0.515 108.950 108.800 -0.609 0.000 2.440 19 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 19 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 19 G C 1.817 176.511 174.900 -0.343 0.000 1.154 19 G CA 0.803 45.612 45.100 -0.486 0.000 0.767 19 G HN 0.276 nan 8.290 nan 0.000 0.552 20 R N 0.365 120.712 120.500 -0.257 0.000 2.075 20 R HA 0.088 4.428 4.340 0.000 0.000 0.232 20 R C 2.912 179.074 176.300 -0.229 0.000 1.126 20 R CA 1.227 57.210 56.100 -0.194 0.000 0.963 20 R CB -0.318 29.902 30.300 -0.134 0.000 0.858 20 R HN 0.302 nan 8.270 nan 0.000 0.435 21 A N 0.516 123.177 122.820 -0.265 0.000 1.972 21 A HA -0.097 4.223 4.320 0.000 0.000 0.219 21 A C 2.239 179.604 177.584 -0.364 0.000 1.169 21 A CA 1.619 53.503 52.037 -0.256 0.000 0.635 21 A CB -0.535 18.332 19.000 -0.222 0.000 0.810 21 A HN 0.512 nan 8.150 nan 0.000 0.446 22 A N -0.237 122.257 122.820 -0.543 0.000 1.897 22 A HA 0.043 4.363 4.320 0.000 0.000 0.215 22 A C 2.127 179.124 177.584 -0.977 0.000 1.181 22 A CA 1.233 52.722 52.037 -0.913 0.000 0.620 22 A CB -0.577 17.888 19.000 -0.891 0.000 0.821 22 A HN 0.445 nan 8.150 nan 0.000 0.443 23 L N -0.445 120.483 121.223 -0.492 0.000 2.021 23 L HA -0.288 4.053 4.340 0.000 0.000 0.215 23 L C 2.449 179.221 176.870 -0.164 0.000 1.074 23 L CA 2.220 56.919 54.840 -0.236 0.000 0.760 23 L CB -0.584 41.406 42.059 -0.116 0.000 0.889 23 L HN 0.565 nan 8.230 nan 0.000 0.433 24 D N -0.373 119.923 120.400 -0.173 0.000 2.117 24 D HA -0.216 4.424 4.640 0.000 0.000 0.198 24 D C 2.066 178.327 176.300 -0.065 0.000 0.982 24 D CA 0.839 54.781 54.000 -0.095 0.000 0.828 24 D CB 0.100 40.844 40.800 -0.093 0.000 0.967 24 D HN 0.109 nan 8.370 nan 0.000 0.464 25 L N -0.351 120.801 121.223 -0.117 0.000 2.027 25 L HA -0.049 4.291 4.340 0.000 0.000 0.206 25 L C 1.785 178.758 176.870 0.172 0.000 1.074 25 L CA 1.579 56.417 54.840 -0.003 0.000 0.745 25 L CB -0.846 41.203 42.059 -0.016 0.000 0.898 25 L HN 0.044 nan 8.230 nan 0.000 0.433 26 F N 0.314 120.275 119.950 0.018 0.000 2.134 26 F HA -0.056 4.471 4.527 0.000 0.000 0.299 26 F C 2.634 178.431 175.800 -0.004 0.000 1.097 26 F CA 0.648 58.656 58.000 0.014 0.000 1.264 26 F CB -1.940 37.075 39.000 0.025 0.000 1.001 26 F HN 0.224 nan 8.300 nan 0.000 0.479 27 A N 0.594 123.514 122.820 0.167 0.000 1.883 27 A HA -0.213 4.107 4.320 0.000 0.000 0.217 27 A C 2.386 180.006 177.584 0.060 0.000 1.186 27 A CA 1.628 53.714 52.037 0.081 0.000 0.624 27 A CB -0.803 18.223 19.000 0.043 0.000 0.822 27 A HN 0.300 nan 8.150 nan 0.000 0.444 28 R N -0.361 120.172 120.500 0.057 0.000 2.159 28 R HA -0.089 4.252 4.340 0.000 0.000 0.237 28 R C 0.879 177.208 176.300 0.048 0.000 1.131 28 R CA 1.223 57.349 56.100 0.043 0.000 0.982 28 R CB -0.127 30.194 30.300 0.035 0.000 0.868 28 R HN 0.490 nan 8.270 nan 0.000 0.453 29 E N -0.671 119.572 120.200 0.073 0.000 2.444 29 E HA 0.088 4.438 4.350 0.000 0.000 0.191 29 E C 0.903 177.516 176.600 0.021 0.000 1.041 29 E CA 0.461 56.893 56.400 0.054 0.000 0.883 29 E CB 1.108 30.855 29.700 0.078 0.000 1.024 29 E HN 0.529 nan 8.360 nan 0.000 0.470 30 G N 1.124 109.935 108.800 0.019 0.000 2.176 30 G HA2 -0.276 3.685 3.960 0.000 0.000 0.232 30 G HA3 -0.276 3.685 3.960 0.000 0.000 0.232 30 G C 0.566 175.445 174.900 -0.035 0.000 0.986 30 G CA 0.035 45.128 45.100 -0.011 0.000 0.643 30 G HN 0.491 nan 8.290 nan 0.000 0.522 31 A N 0.379 123.186 122.820 -0.022 0.000 2.445 31 A HA 0.698 5.018 4.320 0.000 0.000 0.242 31 A C 0.944 178.480 177.584 -0.081 0.000 1.075 31 A CA 1.002 53.004 52.037 -0.059 0.000 0.777 31 A CB 0.375 19.364 19.000 -0.019 0.000 1.013 31 A HN 1.918 nan 8.150 nan 0.000 0.493 32 S N 1.035 116.618 115.700 -0.196 0.000 2.578 32 S HA 0.773 5.243 4.470 0.000 0.000 0.283 32 S C -0.574 173.827 174.600 -0.332 0.000 1.195 32 S CA -0.624 57.375 58.200 -0.335 0.000 1.050 32 S CB 0.803 63.608 63.200 -0.657 0.000 1.012 32 S HN 0.571 nan 8.310 nan 0.000 0.511 33 L N 1.684 122.802 121.223 -0.175 0.000 2.408 33 L HA 0.582 4.922 4.340 0.000 0.000 0.268 33 L C -1.222 175.756 176.870 0.179 0.000 0.986 33 L CA -1.038 53.814 54.840 0.021 0.000 0.820 33 L CB 2.399 44.508 42.059 0.083 0.000 1.303 33 L HN 0.526 nan 8.230 nan 0.000 0.411 34 V N 2.198 122.203 119.914 0.153 0.000 2.293 34 V HA 0.578 4.698 4.120 0.000 0.000 0.275 34 V C 0.280 176.415 176.094 0.069 0.000 1.021 34 V CA -0.535 61.847 62.300 0.137 0.000 0.815 34 V CB 1.209 33.083 31.823 0.084 0.000 1.025 34 V HN 0.795 nan 8.190 nan 0.000 0.448 35 A N 5.456 128.316 122.820 0.068 0.000 2.252 35 A HA 0.782 5.102 4.320 0.000 0.000 0.309 35 A C -0.421 177.182 177.584 0.031 0.000 1.285 35 A CA -0.369 51.698 52.037 0.051 0.000 0.900 35 A CB 0.746 19.773 19.000 0.045 0.000 1.157 35 A HN 0.655 nan 8.150 nan 0.000 0.536 36 V N 3.291 123.224 119.914 0.031 0.000 2.495 36 V HA 0.655 4.775 4.120 0.000 0.000 0.298 36 V C -0.427 175.687 176.094 0.034 0.000 1.031 36 V CA -0.560 61.755 62.300 0.025 0.000 0.871 36 V CB 1.674 33.505 31.823 0.014 0.000 0.988 36 V HN 0.988 nan 8.190 nan 0.000 0.432 37 D N 1.924 122.341 120.400 0.029 0.000 2.653 37 D HA 0.349 4.989 4.640 0.000 0.000 0.258 37 D C 0.412 176.730 176.300 0.030 0.000 1.252 37 D CA -0.658 53.357 54.000 0.025 0.000 0.777 37 D CB 2.604 43.410 40.800 0.011 0.000 1.339 37 D HN 0.307 nan 8.370 nan 0.000 0.422 38 R N 0.157 120.678 120.500 0.035 0.000 2.100 38 R HA 0.032 4.372 4.340 0.000 0.000 0.220 38 R C -0.017 176.305 176.300 0.036 0.000 1.091 38 R CA 0.684 56.811 56.100 0.044 0.000 0.986 38 R CB 0.176 30.514 30.300 0.064 0.000 0.888 38 R HN 0.252 nan 8.270 nan 0.000 0.444 39 E N 0.877 121.095 120.200 0.030 0.000 2.070 39 E HA -0.032 4.318 4.350 0.000 0.000 0.282 39 E C 0.182 176.791 176.600 0.016 0.000 1.104 39 E CA 0.031 56.445 56.400 0.024 0.000 0.876 39 E CB 1.268 30.981 29.700 0.022 0.000 1.055 39 E HN 0.175 nan 8.360 nan 0.000 0.401 40 E N 3.617 123.827 120.200 0.016 0.000 2.031 40 E HA -0.304 4.046 4.350 0.000 0.000 0.193 40 E C 2.253 178.857 176.600 0.008 0.000 0.994 40 E CA 1.653 58.060 56.400 0.012 0.000 0.800 40 E CB 0.169 29.876 29.700 0.012 0.000 0.752 40 E HN 0.457 nan 8.360 nan 0.000 0.447 41 R N 0.756 121.260 120.500 0.007 0.000 2.092 41 R HA -0.048 4.293 4.340 0.000 0.000 0.231 41 R C 2.335 178.635 176.300 -0.000 0.000 1.119 41 R CA 1.517 57.619 56.100 0.003 0.000 0.970 41 R CB -1.438 28.864 30.300 0.003 0.000 0.864 41 R HN 0.230 nan 8.270 nan 0.000 0.440 42 L N -0.295 120.928 121.223 -0.001 0.000 2.093 42 L HA -0.028 4.312 4.340 0.000 0.000 0.208 42 L C 2.633 179.498 176.870 -0.009 0.000 1.085 42 L CA 1.003 55.839 54.840 -0.007 0.000 0.755 42 L CB -0.248 41.806 42.059 -0.008 0.000 0.904 42 L HN 0.358 nan 8.230 nan 0.000 0.435 43 L N -0.297 120.924 121.223 -0.003 0.000 2.131 43 L HA -0.021 4.319 4.340 0.000 0.000 0.206 43 L C 2.579 179.449 176.870 0.000 0.000 1.087 43 L CA 1.684 56.523 54.840 -0.002 0.000 0.767 43 L CB -0.500 41.562 42.059 0.005 0.000 0.917 43 L HN 0.111 nan 8.230 nan 0.000 0.441 44 A N -0.337 122.484 122.820 0.002 0.000 1.902 44 A HA -0.157 4.163 4.320 0.000 0.000 0.217 44 A C 2.321 179.905 177.584 0.000 0.000 1.181 44 A CA 2.022 54.060 52.037 0.003 0.000 0.623 44 A CB -1.097 17.905 19.000 0.003 0.000 0.818 44 A HN 0.506 nan 8.150 nan 0.000 0.443 45 E N -0.327 119.871 120.200 -0.004 0.000 2.047 45 E HA 0.077 4.427 4.350 0.000 0.000 0.191 45 E C 2.335 178.929 176.600 -0.010 0.000 0.987 45 E CA 1.865 58.261 56.400 -0.007 0.000 0.799 45 E CB -1.216 28.478 29.700 -0.009 0.000 0.752 45 E HN 0.994 nan 8.360 nan 0.000 0.449 46 A N 0.404 123.216 122.820 -0.014 0.000 1.883 46 A HA -0.052 4.268 4.320 0.000 0.000 0.217 46 A C 2.721 180.297 177.584 -0.013 0.000 1.186 46 A CA 2.088 54.112 52.037 -0.020 0.000 0.624 46 A CB -0.647 18.337 19.000 -0.027 0.000 0.822 46 A HN 0.494 nan 8.150 nan 0.000 0.444 47 V N -0.414 119.499 119.914 -0.003 0.000 2.453 47 V HA -0.150 3.970 4.120 0.000 0.000 0.247 47 V C 3.009 179.109 176.094 0.010 0.000 1.048 47 V CA 1.616 63.922 62.300 0.009 0.000 1.049 47 V CB -1.145 30.689 31.823 0.019 0.000 0.672 47 V HN 0.618 nan 8.190 nan 0.000 0.457 48 A N 0.289 123.112 122.820 0.006 0.000 1.940 48 A HA -0.134 4.186 4.320 0.000 0.000 0.219 48 A C 2.347 179.933 177.584 0.004 0.000 1.176 48 A CA 2.023 54.064 52.037 0.006 0.000 0.631 48 A CB -0.649 18.353 19.000 0.003 0.000 0.814 48 A HN 0.577 nan 8.150 nan 0.000 0.446 49 A N -0.760 122.059 122.820 -0.001 0.000 2.119 49 A HA 0.304 4.624 4.320 0.000 0.000 0.217 49 A C 1.020 178.603 177.584 -0.002 0.000 1.153 49 A CA 0.161 52.195 52.037 -0.004 0.000 0.692 49 A CB -0.450 18.543 19.000 -0.012 0.000 0.799 49 A HN 0.459 nan 8.150 nan 0.000 0.458 50 L N 0.191 121.415 121.223 0.002 0.000 2.439 50 L HA 0.144 4.484 4.340 0.000 0.000 0.269 50 L C 0.488 177.366 176.870 0.014 0.000 1.179 50 L CA -0.096 54.748 54.840 0.007 0.000 0.828 50 L CB 0.549 42.616 42.059 0.013 0.000 1.106 50 L HN 0.286 nan 8.230 nan 0.000 0.467 51 E N 2.330 122.539 120.200 0.015 0.000 2.598 51 E HA 0.391 4.741 4.350 0.000 0.000 0.233 51 E C -0.522 176.093 176.600 0.024 0.000 1.173 51 E CA -0.285 56.125 56.400 0.018 0.000 1.473 51 E CB 0.912 30.620 29.700 0.013 0.000 1.398 51 E HN 0.648 nan 8.360 nan 0.000 0.431 52 A N 0.866 123.705 122.820 0.032 0.000 2.435 52 A HA 0.416 4.736 4.320 0.000 0.000 0.296 52 A C -0.427 177.192 177.584 0.059 0.000 1.147 52 A CA -0.730 51.329 52.037 0.037 0.000 0.775 52 A CB 1.056 20.076 19.000 0.033 0.000 1.340 52 A HN 0.162 nan 8.150 nan 0.000 0.427 53 E N 0.174 120.415 120.200 0.068 0.000 2.292 53 E HA 0.398 4.748 4.350 0.000 0.000 0.265 53 E C -0.199 176.517 176.600 0.193 0.000 1.093 53 E CA 0.338 56.825 56.400 0.144 0.000 0.922 53 E CB 0.540 30.335 29.700 0.158 0.000 1.001 53 E HN 0.767 nan 8.360 nan 0.000 0.444 54 A N 4.017 126.977 122.820 0.233 0.000 2.540 54 A HA 0.548 4.868 4.320 0.000 0.000 0.297 54 A C -0.715 176.977 177.584 0.180 0.000 1.056 54 A CA -0.819 51.355 52.037 0.228 0.000 0.700 54 A CB 0.859 19.931 19.000 0.121 0.000 1.280 54 A HN 0.617 nan 8.150 nan 0.000 0.398 55 I N -0.541 120.136 120.570 0.179 0.000 2.693 55 I HA 0.931 5.101 4.170 0.000 0.000 0.303 55 I C 0.037 176.190 176.117 0.060 0.000 1.025 55 I CA -1.028 60.314 61.300 0.069 0.000 1.086 55 I CB 2.264 40.258 38.000 -0.011 0.000 1.268 55 I HN 0.761 nan 8.210 nan 0.000 0.440 56 A N 5.175 128.013 122.820 0.030 0.000 2.318 56 A HA 0.781 5.101 4.320 0.000 0.000 0.324 56 A C -0.725 176.865 177.584 0.012 0.000 1.170 56 A CA -0.574 51.477 52.037 0.023 0.000 0.810 56 A CB 1.361 20.371 19.000 0.018 0.000 1.198 56 A HN 0.602 nan 8.150 nan 0.000 0.484 57 V N 3.391 123.311 119.914 0.011 0.000 2.482 57 V HA 0.277 4.398 4.120 0.000 0.000 0.295 57 V C -0.202 175.900 176.094 0.013 0.000 1.026 57 V CA -0.688 61.616 62.300 0.006 0.000 0.856 57 V CB 1.454 33.275 31.823 -0.003 0.000 1.001 57 V HN 0.637 nan 8.190 nan 0.000 0.424 58 V N 4.129 124.052 119.914 0.015 0.000 2.439 58 V HA 0.746 4.867 4.120 0.000 0.000 0.271 58 V C 0.579 176.689 176.094 0.027 0.000 1.040 58 V CA 0.421 62.733 62.300 0.021 0.000 1.002 58 V CB 0.547 32.381 31.823 0.019 0.000 1.000 58 V HN 1.112 nan 8.190 nan 0.000 0.477 59 A N 3.904 126.745 122.820 0.036 0.000 2.605 59 A HA 0.619 4.939 4.320 0.000 0.000 0.294 59 A C -1.312 176.308 177.584 0.059 0.000 1.062 59 A CA -0.652 51.414 52.037 0.047 0.000 0.682 59 A CB 1.728 20.758 19.000 0.051 0.000 1.278 59 A HN 0.633 nan 8.150 nan 0.000 0.410 60 D N 1.832 122.272 120.400 0.066 0.000 2.412 60 D HA 0.322 4.962 4.640 0.000 0.000 0.224 60 D C 1.184 177.541 176.300 0.095 0.000 1.093 60 D CA 0.143 54.189 54.000 0.077 0.000 0.850 60 D CB 1.455 42.296 40.800 0.067 0.000 1.046 60 D HN 0.768 nan 8.370 nan 0.000 0.507 61 V N 2.147 122.132 119.914 0.119 0.000 3.444 61 V HA -0.039 4.081 4.120 0.000 0.000 0.271 61 V C 1.447 177.629 176.094 0.146 0.000 1.188 61 V CA 1.324 63.715 62.300 0.152 0.000 1.168 61 V CB -0.889 31.066 31.823 0.219 0.000 0.810 61 V HN 0.480 nan 8.190 nan 0.000 0.500 62 S N -0.674 115.099 115.700 0.121 0.000 2.558 62 S HA 0.035 4.505 4.470 0.000 0.000 0.217 62 S C 0.772 175.425 174.600 0.089 0.000 0.975 62 S CA 0.373 58.637 58.200 0.107 0.000 0.912 62 S CB -0.367 62.886 63.200 0.088 0.000 0.776 62 S HN 0.653 nan 8.310 nan 0.000 0.526 63 D N 2.707 123.157 120.400 0.083 0.000 2.347 63 D HA 0.347 4.987 4.640 0.000 0.000 0.235 63 D C -1.901 174.444 176.300 0.075 0.000 1.149 63 D CA -2.494 51.548 54.000 0.069 0.000 0.850 63 D CB 1.681 42.516 40.800 0.059 0.000 1.061 63 D HN -0.036 nan 8.370 nan 0.000 0.487 64 P HA -0.126 nan 4.420 nan 0.000 0.218 64 P C 0.832 178.165 177.300 0.054 0.000 1.148 64 P CA 1.312 64.451 63.100 0.067 0.000 0.822 64 P CB 0.356 32.095 31.700 0.066 0.000 0.784 65 K N -0.831 119.599 120.400 0.050 0.000 2.167 65 K HA 0.089 4.409 4.320 0.000 0.000 0.203 65 K C 2.147 178.780 176.600 0.056 0.000 1.052 65 K CA 0.982 57.297 56.287 0.045 0.000 0.956 65 K CB -0.432 32.090 32.500 0.035 0.000 0.735 65 K HN 0.009 nan 8.250 nan 0.000 0.451 66 A N 1.106 123.964 122.820 0.063 0.000 1.902 66 A HA -0.118 4.202 4.320 0.000 0.000 0.217 66 A C 2.324 179.970 177.584 0.103 0.000 1.181 66 A CA 1.333 53.413 52.037 0.072 0.000 0.623 66 A CB -0.643 18.399 19.000 0.070 0.000 0.818 66 A HN 0.044 nan 8.150 nan 0.000 0.443 67 V N 0.433 120.421 119.914 0.124 0.000 2.295 67 V HA -0.239 3.881 4.120 0.000 0.000 0.246 67 V C 2.558 178.790 176.094 0.230 0.000 1.049 67 V CA 2.138 64.557 62.300 0.198 0.000 1.024 67 V CB -0.810 31.095 31.823 0.136 0.000 0.648 67 V HN 0.529 nan 8.190 nan 0.000 0.447 68 E N 0.493 120.761 120.200 0.114 0.000 2.058 68 E HA -0.234 4.116 4.350 0.000 0.000 0.194 68 E C 2.364 179.038 176.600 0.123 0.000 0.997 68 E CA 1.678 58.131 56.400 0.089 0.000 0.801 68 E CB -0.557 29.166 29.700 0.038 0.000 0.746 68 E HN 0.590 nan 8.360 nan 0.000 0.450 69 A N 1.093 123.972 122.820 0.098 0.000 1.873 69 A HA -0.120 4.200 4.320 0.000 0.000 0.215 69 A C 2.543 180.175 177.584 0.080 0.000 1.186 69 A CA 1.451 53.533 52.037 0.075 0.000 0.616 69 A CB -0.823 18.209 19.000 0.052 0.000 0.823 69 A HN 0.173 nan 8.150 nan 0.000 0.442 70 V N -1.213 118.758 119.914 0.095 0.000 2.407 70 V HA -0.207 3.913 4.120 0.000 0.000 0.248 70 V C 2.244 178.326 176.094 -0.021 0.000 1.055 70 V CA 2.115 64.431 62.300 0.026 0.000 1.049 70 V CB -0.644 31.176 31.823 -0.006 0.000 0.662 70 V HN 0.573 nan 8.190 nan 0.000 0.455 71 F N 0.361 120.319 119.950 0.013 0.000 2.186 71 F HA -0.027 4.500 4.527 0.000 0.000 0.299 71 F C 2.372 178.174 175.800 0.004 0.000 1.090 71 F CA 1.362 59.366 58.000 0.007 0.000 1.307 71 F CB -0.668 38.326 39.000 -0.010 0.000 1.019 71 F HN 0.212 nan 8.300 nan 0.000 0.489 72 A N -0.032 122.886 122.820 0.162 0.000 1.898 72 A HA -0.185 4.136 4.320 0.000 0.000 0.216 72 A C 2.063 179.670 177.584 0.038 0.000 1.181 72 A CA 1.709 53.796 52.037 0.084 0.000 0.620 72 A CB -0.711 18.324 19.000 0.059 0.000 0.819 72 A HN 0.398 nan 8.150 nan 0.000 0.442 73 E N -0.174 120.038 120.200 0.020 0.000 2.077 73 E HA -0.128 4.222 4.350 0.000 0.000 0.193 73 E C 2.318 178.893 176.600 -0.041 0.000 0.989 73 E CA 1.016 57.404 56.400 -0.020 0.000 0.800 73 E CB -0.310 29.375 29.700 -0.024 0.000 0.746 73 E HN 0.616 nan 8.360 nan 0.000 0.452 74 A N 1.060 123.868 122.820 -0.021 0.000 1.908 74 A HA -0.186 4.134 4.320 0.000 0.000 0.218 74 A C 2.184 179.802 177.584 0.058 0.000 1.181 74 A CA 1.221 53.269 52.037 0.018 0.000 0.627 74 A CB -0.644 18.339 19.000 -0.027 0.000 0.818 74 A HN 0.143 nan 8.150 nan 0.000 0.445 75 L N -1.001 120.254 121.223 0.053 0.000 2.109 75 L HA -0.162 4.178 4.340 0.000 0.000 0.207 75 L C 2.566 179.445 176.870 0.014 0.000 1.086 75 L CA 1.437 56.309 54.840 0.053 0.000 0.760 75 L CB -0.573 41.519 42.059 0.054 0.000 0.910 75 L HN 0.460 nan 8.230 nan 0.000 0.437 76 E N -0.130 120.059 120.200 -0.018 0.000 2.110 76 E HA -0.264 4.086 4.350 0.000 0.000 0.193 76 E C 2.000 178.538 176.600 -0.102 0.000 0.988 76 E CA 1.217 57.590 56.400 -0.045 0.000 0.804 76 E CB 0.082 29.756 29.700 -0.043 0.000 0.745 76 E HN 0.348 nan 8.360 nan 0.000 0.458 77 E N 0.015 120.100 120.200 -0.192 0.000 2.028 77 E HA -0.124 4.226 4.350 0.000 0.000 0.190 77 E C 0.998 177.332 176.600 -0.443 0.000 0.984 77 E CA 1.210 57.350 56.400 -0.433 0.000 0.800 77 E CB 0.023 29.280 29.700 -0.738 0.000 0.758 77 E HN 0.159 nan 8.360 nan 0.000 0.448 78 F N -1.483 118.469 119.950 0.004 0.000 2.682 78 F HA 0.430 4.957 4.527 0.000 0.000 0.308 78 F C 1.654 177.460 175.800 0.010 0.000 1.093 78 F CA 0.384 58.392 58.000 0.012 0.000 1.244 78 F CB 1.020 40.031 39.000 0.018 0.000 1.052 78 F HN 0.256 nan 8.300 nan 0.000 0.573 79 G N 0.719 109.598 108.800 0.133 0.000 2.990 79 G HA2 -0.305 3.655 3.960 0.000 0.000 0.225 79 G HA3 -0.305 3.655 3.960 0.000 0.000 0.225 79 G C 0.480 175.408 174.900 0.047 0.000 1.304 79 G CA 0.462 45.608 45.100 0.077 0.000 0.816 79 G HN 0.529 nan 8.290 nan 0.000 0.528 80 R N -1.212 119.310 120.500 0.037 0.000 2.799 80 R HA 0.880 5.220 4.340 0.000 0.000 0.270 80 R C -1.357 174.844 176.300 -0.164 0.000 1.010 80 R CA -0.300 55.750 56.100 -0.082 0.000 0.916 80 R CB 1.467 31.673 30.300 -0.156 0.000 1.228 80 R HN 1.292 nan 8.270 nan 0.000 0.469 81 L N 0.294 121.369 121.223 -0.247 0.000 2.362 81 L HA 0.617 4.957 4.340 0.000 0.000 0.275 81 L C -0.099 176.572 176.870 -0.331 0.000 0.998 81 L CA -0.284 54.440 54.840 -0.194 0.000 0.820 81 L CB 2.047 44.103 42.059 -0.006 0.000 1.270 81 L HN 0.952 nan 8.230 nan 0.000 0.415 82 H N 2.297 121.353 119.070 -0.022 0.000 2.681 82 H HA 0.606 5.163 4.556 0.000 0.000 0.268 82 H C 0.507 175.802 175.328 -0.056 0.000 0.967 82 H CA 0.271 56.293 56.048 -0.044 0.000 1.233 82 H CB 0.866 30.587 29.762 -0.069 0.000 1.445 82 H HN 0.625 nan 8.280 nan 0.000 0.494 83 G N -0.180 108.646 108.800 0.043 0.000 2.704 83 G HA2 0.508 4.468 3.960 0.000 0.000 0.293 83 G HA3 0.508 4.468 3.960 0.000 0.000 0.293 83 G C -1.778 173.125 174.900 0.005 0.000 1.421 83 G CA -0.509 44.586 45.100 -0.008 0.000 0.870 83 G HN 0.018 nan 8.290 nan 0.000 0.492 84 V N 0.290 120.209 119.914 0.009 0.000 2.525 84 V HA 0.721 4.841 4.120 0.000 0.000 0.299 84 V C 0.061 176.154 176.094 -0.001 0.000 1.034 84 V CA -0.666 61.658 62.300 0.039 0.000 0.863 84 V CB 1.554 33.448 31.823 0.117 0.000 0.999 84 V HN 1.339 nan 8.190 nan 0.000 0.423 85 A N 2.667 125.488 122.820 0.002 0.000 2.316 85 A HA 0.568 4.888 4.320 0.000 0.000 0.324 85 A C -0.440 176.995 177.584 -0.249 0.000 1.375 85 A CA -0.370 51.565 52.037 -0.171 0.000 0.882 85 A CB -0.194 18.798 19.000 -0.015 0.000 1.152 85 A HN 0.991 nan 8.150 nan 0.000 0.512 86 H N 2.906 121.772 119.070 -0.339 0.000 2.923 86 H HA 0.413 4.969 4.556 0.000 0.000 0.251 86 H C -0.385 174.809 175.328 -0.224 0.000 1.741 86 H CA -0.788 55.148 56.048 -0.186 0.000 1.387 86 H CB -0.539 29.178 29.762 -0.075 0.000 1.740 86 H HN 0.582 nan 8.280 nan 0.000 0.544 87 F N 1.776 121.656 119.950 -0.116 0.000 2.661 87 F HA 0.113 4.640 4.527 0.000 0.000 0.298 87 F C 2.316 177.958 175.800 -0.263 0.000 1.137 87 F CA 0.692 58.603 58.000 -0.148 0.000 1.454 87 F CB -0.231 38.722 39.000 -0.078 0.000 1.103 87 F HN 0.629 nan 8.300 nan 0.000 0.577 88 A N 0.387 123.016 122.820 -0.318 0.000 2.125 88 A HA -0.010 4.310 4.320 0.000 0.000 0.219 88 A C 2.545 179.941 177.584 -0.313 0.000 1.156 88 A CA 1.354 53.207 52.037 -0.307 0.000 0.671 88 A CB -1.396 17.456 19.000 -0.247 0.000 0.794 88 A HN 0.390 nan 8.150 nan 0.000 0.459 89 G N -0.435 108.080 108.800 -0.475 0.000 2.498 89 G HA2 0.009 3.969 3.960 0.000 0.000 0.219 89 G HA3 0.009 3.969 3.960 0.000 0.000 0.219 89 G C 1.070 175.969 174.900 -0.003 0.000 1.119 89 G CA 1.449 46.490 45.100 -0.099 0.000 0.766 89 G HN 1.120 nan 8.290 nan 0.000 0.552 90 V N -3.222 116.683 119.914 -0.015 0.000 3.176 90 V HA 0.750 4.870 4.120 0.000 0.000 0.332 90 V C 0.933 177.018 176.094 -0.014 0.000 1.414 90 V CA -0.597 61.715 62.300 0.021 0.000 1.133 90 V CB -0.324 31.529 31.823 0.051 0.000 1.088 90 V HN 0.347 nan 8.190 nan 0.000 0.473 91 A N 0.643 123.422 122.820 -0.067 0.000 2.540 91 A HA 0.395 4.715 4.320 0.000 0.000 0.239 91 A C 0.868 178.377 177.584 -0.124 0.000 1.061 91 A CA 1.058 52.973 52.037 -0.204 0.000 0.758 91 A CB -0.850 17.992 19.000 -0.265 0.000 0.991 91 A HN 1.182 nan 8.150 nan 0.000 0.502 92 H N 0.857 119.943 119.070 0.026 0.000 2.899 92 H HA -0.233 4.324 4.556 0.000 0.000 0.282 92 H C 1.590 176.953 175.328 0.057 0.000 1.198 92 H CA 0.798 56.868 56.048 0.037 0.000 1.140 92 H CB -2.209 27.572 29.762 0.032 0.000 1.317 92 H HN 0.941 nan 8.280 nan 0.000 0.375 93 S N -0.352 115.411 115.700 0.106 0.000 2.359 93 S HA -0.203 4.267 4.470 0.000 0.000 0.223 93 S C 2.223 176.905 174.600 0.137 0.000 1.039 93 S CA 0.961 59.230 58.200 0.115 0.000 1.042 93 S CB -0.270 62.974 63.200 0.075 0.000 0.915 93 S HN 0.648 nan 8.310 nan 0.000 0.439 94 A N 1.438 124.325 122.820 0.111 0.000 2.346 94 A HA 0.573 4.893 4.320 0.000 0.000 0.242 94 A C 0.478 178.128 177.584 0.109 0.000 1.323 94 A CA -0.438 51.661 52.037 0.103 0.000 0.940 94 A CB -1.040 18.011 19.000 0.084 0.000 0.943 94 A HN 0.458 nan 8.150 nan 0.000 0.501 101 L N 1.791 123.065 121.223 0.086 0.000 2.119 101 L HA -0.322 4.018 4.340 0.000 0.000 0.226 101 L C 2.120 179.138 176.870 0.246 0.000 1.093 101 L CA 2.807 57.742 54.840 0.158 0.000 0.806 101 L CB -0.226 41.879 42.059 0.076 0.000 0.902 101 L HN 0.671 nan 8.230 nan 0.000 0.444 102 E N -0.756 119.532 120.200 0.146 0.000 2.051 102 E HA -0.181 4.169 4.350 0.000 0.000 0.192 102 E C 2.086 178.753 176.600 0.111 0.000 0.991 102 E CA 1.642 58.109 56.400 0.111 0.000 0.799 102 E CB -0.423 29.317 29.700 0.067 0.000 0.748 102 E HN 0.612 nan 8.360 nan 0.000 0.449 103 A N -0.434 122.457 122.820 0.119 0.000 1.969 103 A HA -0.124 4.196 4.320 0.000 0.000 0.218 103 A C 2.039 179.709 177.584 0.144 0.000 1.169 103 A CA 1.283 53.380 52.037 0.100 0.000 0.635 103 A CB -1.113 17.938 19.000 0.085 0.000 0.810 103 A HN 0.629 nan 8.150 nan 0.000 0.445 104 W N 0.922 122.231 121.300 0.016 0.000 2.388 104 W HA -0.116 4.544 4.660 0.000 0.000 0.294 104 W C 1.987 178.521 176.519 0.025 0.000 1.212 104 W CA 1.622 58.983 57.345 0.026 0.000 1.271 104 W CB 0.082 29.561 29.460 0.030 0.000 1.126 104 W HN 0.406 nan 8.180 nan 0.000 0.535 105 E N 0.916 121.143 120.200 0.046 0.000 2.072 105 E HA -0.257 4.093 4.350 0.000 0.000 0.191 105 E C 1.887 178.382 176.600 -0.175 0.000 0.985 105 E CA 1.444 57.743 56.400 -0.168 0.000 0.801 105 E CB -0.219 29.495 29.700 0.022 0.000 0.750 105 E HN 0.107 nan 8.360 nan 0.000 0.452 106 K N 0.371 120.725 120.400 -0.076 0.000 2.097 106 K HA -0.054 4.266 4.320 0.000 0.000 0.205 106 K C 2.084 178.635 176.600 -0.082 0.000 1.050 106 K CA 0.870 57.119 56.287 -0.064 0.000 0.938 106 K CB -0.430 32.054 32.500 -0.027 0.000 0.718 106 K HN -0.010 nan 8.250 nan 0.000 0.442 107 V N 0.884 120.738 119.914 -0.101 0.000 2.295 107 V HA -0.246 3.874 4.120 0.000 0.000 0.246 107 V C 2.257 178.276 176.094 -0.125 0.000 1.049 107 V CA 1.761 64.011 62.300 -0.083 0.000 1.024 107 V CB -0.384 31.410 31.823 -0.049 0.000 0.648 107 V HN 0.286 nan 8.190 nan 0.000 0.447 108 L N -0.616 120.436 121.223 -0.284 0.000 2.056 108 L HA -0.174 4.166 4.340 0.000 0.000 0.207 108 L C 2.753 179.529 176.870 -0.156 0.000 1.078 108 L CA 1.562 56.232 54.840 -0.282 0.000 0.749 108 L CB -0.558 41.181 42.059 -0.534 0.000 0.901 108 L HN 0.272 nan 8.230 nan 0.000 0.433 109 R N 0.252 120.663 120.500 -0.149 0.000 2.070 109 R HA -0.131 4.209 4.340 0.000 0.000 0.233 109 R C 2.077 178.353 176.300 -0.039 0.000 1.137 109 R CA 1.742 57.790 56.100 -0.088 0.000 0.945 109 R CB -0.957 29.295 30.300 -0.081 0.000 0.845 109 R HN 0.088 nan 8.270 nan 0.000 0.430 110 V N 1.523 121.422 119.914 -0.026 0.000 2.343 110 V HA -0.245 3.875 4.120 0.000 0.000 0.247 110 V C 1.838 177.962 176.094 0.050 0.000 1.051 110 V CA 2.099 64.408 62.300 0.014 0.000 1.036 110 V CB -0.682 31.152 31.823 0.018 0.000 0.654 110 V HN 0.381 nan 8.190 nan 0.000 0.451 111 N N -0.002 118.725 118.700 0.044 0.000 2.166 111 N HA -0.133 4.607 4.740 0.000 0.000 0.186 111 N C 1.619 177.194 175.510 0.109 0.000 1.019 111 N CA 1.225 54.323 53.050 0.080 0.000 0.856 111 N CB -0.483 38.036 38.487 0.054 0.000 0.993 111 N HN 0.398 nan 8.380 nan 0.000 0.426 112 L N 1.086 122.348 121.223 0.065 0.000 2.093 112 L HA -0.049 4.291 4.340 0.000 0.000 0.208 112 L C 1.883 178.816 176.870 0.104 0.000 1.085 112 L CA 1.641 56.527 54.840 0.077 0.000 0.755 112 L CB -1.131 40.943 42.059 0.026 0.000 0.904 112 L HN 0.070 nan 8.230 nan 0.000 0.435 113 T N -0.446 114.154 114.554 0.076 0.000 2.684 113 T HA -0.145 4.205 4.350 0.000 0.000 0.267 113 T C 1.708 176.513 174.700 0.175 0.000 1.036 113 T CA 1.431 63.588 62.100 0.095 0.000 1.148 113 T CB -0.989 67.909 68.868 0.050 0.000 0.863 113 T HN 0.588 nan 8.240 nan 0.000 0.436 114 G N 0.865 109.766 108.800 0.169 0.000 2.422 114 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 114 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 114 G C 1.891 176.881 174.900 0.150 0.000 1.146 114 G CA 1.127 46.350 45.100 0.204 0.000 0.769 114 G HN 0.503 nan 8.290 nan 0.000 0.547 115 S N 0.265 116.078 115.700 0.188 0.000 2.368 115 S HA -0.079 4.391 4.470 0.000 0.000 0.224 115 S C 1.867 176.446 174.600 -0.035 0.000 1.029 115 S CA 1.058 59.270 58.200 0.021 0.000 0.988 115 S CB -0.377 62.917 63.200 0.156 0.000 0.838 115 S HN 0.446 nan 8.310 nan 0.000 0.462 116 F N 2.475 122.390 119.950 -0.057 0.000 2.069 116 F HA -0.123 4.405 4.527 0.000 0.000 0.298 116 F C 1.778 177.522 175.800 -0.093 0.000 1.113 116 F CA 1.438 59.400 58.000 -0.065 0.000 1.214 116 F CB -0.403 38.575 39.000 -0.038 0.000 0.978 116 F HN 0.085 nan 8.300 nan 0.000 0.474 117 L N -0.665 120.524 121.223 -0.057 0.000 2.072 117 L HA -0.158 4.182 4.340 0.000 0.000 0.205 117 L C 2.358 179.073 176.870 -0.259 0.000 1.079 117 L CA 0.804 55.538 54.840 -0.178 0.000 0.752 117 L CB -0.817 41.281 42.059 0.064 0.000 0.906 117 L HN 0.036 nan 8.230 nan 0.000 0.436 118 V N 0.162 119.949 119.914 -0.212 0.000 2.358 118 V HA -0.252 3.868 4.120 0.000 0.000 0.246 118 V C 2.786 178.704 176.094 -0.293 0.000 1.047 118 V CA 1.720 63.901 62.300 -0.198 0.000 1.035 118 V CB -0.854 30.811 31.823 -0.263 0.000 0.658 118 V HN 0.455 nan 8.190 nan 0.000 0.452 119 A N 0.129 122.750 122.820 -0.331 0.000 1.883 119 A HA -0.220 4.101 4.320 0.000 0.000 0.217 119 A C 2.357 179.740 177.584 -0.334 0.000 1.186 119 A CA 1.681 53.547 52.037 -0.284 0.000 0.624 119 A CB -0.448 18.412 19.000 -0.234 0.000 0.822 119 A HN 0.409 nan 8.150 nan 0.000 0.444 120 R N -0.370 119.851 120.500 -0.464 0.000 2.066 120 R HA -0.082 4.258 4.340 0.000 0.000 0.232 120 R C 2.105 178.154 176.300 -0.419 0.000 1.131 120 R CA 1.753 57.575 56.100 -0.462 0.000 0.955 120 R CB -0.759 29.160 30.300 -0.635 0.000 0.851 120 R HN 0.535 nan 8.270 nan 0.000 0.432 121 K N 1.005 121.093 120.400 -0.520 0.000 2.057 121 K HA 0.021 4.341 4.320 0.000 0.000 0.206 121 K C 1.907 178.034 176.600 -0.789 0.000 1.050 121 K CA 1.493 57.364 56.287 -0.694 0.000 0.935 121 K CB -0.406 31.535 32.500 -0.931 0.000 0.715 121 K HN 0.116 nan 8.250 nan 0.000 0.439 122 A N 0.178 122.583 122.820 -0.692 0.000 1.908 122 A HA -0.077 4.243 4.320 0.000 0.000 0.218 122 A C 2.418 179.885 177.584 -0.195 0.000 1.181 122 A CA 2.012 53.874 52.037 -0.291 0.000 0.627 122 A CB -1.478 17.495 19.000 -0.043 0.000 0.818 122 A HN 0.483 nan 8.150 nan 0.000 0.445 123 G N -0.543 108.126 108.800 -0.217 0.000 2.442 123 G HA2 -0.242 3.719 3.960 0.000 0.000 0.219 123 G HA3 -0.242 3.719 3.960 0.000 0.000 0.219 123 G C 1.426 176.237 174.900 -0.149 0.000 1.141 123 G CA 1.121 46.123 45.100 -0.162 0.000 0.763 123 G HN 0.681 nan 8.290 nan 0.000 0.554 124 E N -0.381 119.704 120.200 -0.192 0.000 2.072 124 E HA -0.053 4.298 4.350 0.000 0.000 0.191 124 E C 2.757 179.289 176.600 -0.114 0.000 0.985 124 E CA 1.432 57.741 56.400 -0.152 0.000 0.801 124 E CB -0.044 29.550 29.700 -0.176 0.000 0.750 124 E HN 0.480 nan 8.360 nan 0.000 0.452 125 V N -1.157 118.686 119.914 -0.119 0.000 3.307 125 V HA 0.164 4.285 4.120 0.000 0.000 0.253 125 V C 0.894 176.975 176.094 -0.023 0.000 1.149 125 V CA -0.057 62.216 62.300 -0.044 0.000 1.112 125 V CB -0.293 31.545 31.823 0.025 0.000 0.777 125 V HN 0.007 nan 8.190 nan 0.000 0.464 126 L N 2.850 124.056 121.223 -0.028 0.000 2.490 126 L HA 0.221 4.561 4.340 0.000 0.000 0.274 126 L C 0.841 177.683 176.870 -0.046 0.000 1.201 126 L CA 0.351 55.173 54.840 -0.030 0.000 0.869 126 L CB 0.442 42.487 42.059 -0.023 0.000 1.123 126 L HN 0.586 nan 8.230 nan 0.000 0.484 127 E N 1.252 121.417 120.200 -0.058 0.000 2.292 127 E HA 0.243 4.593 4.350 0.000 0.000 0.258 127 E C -0.710 175.877 176.600 -0.022 0.000 1.115 127 E CA -0.954 55.420 56.400 -0.044 0.000 0.929 127 E CB 0.486 30.152 29.700 -0.056 0.000 1.161 127 E HN 0.334 nan 8.360 nan 0.000 0.453 128 E N -0.326 119.867 120.200 -0.012 0.000 2.608 128 E HA 0.207 4.557 4.350 0.000 0.000 0.259 128 E C 0.984 177.589 176.600 0.009 0.000 0.951 128 E CA 0.903 57.301 56.400 -0.003 0.000 0.945 128 E CB -0.123 29.577 29.700 0.001 0.000 0.916 128 E HN 0.937 nan 8.360 nan 0.000 0.477 129 G N 1.671 110.473 108.800 0.004 0.000 2.179 129 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 129 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 129 G C 0.683 175.585 174.900 0.003 0.000 0.977 129 G CA 0.159 45.263 45.100 0.006 0.000 0.641 129 G HN 1.102 nan 8.290 nan 0.000 0.533 130 G N -0.607 108.195 108.800 0.002 0.000 2.667 130 G HA2 0.527 4.487 3.960 0.000 0.000 0.250 130 G HA3 0.527 4.487 3.960 0.000 0.000 0.250 130 G C 0.073 174.958 174.900 -0.025 0.000 1.212 130 G CA 0.881 45.980 45.100 -0.000 0.000 0.874 130 G HN 1.298 nan 8.290 nan 0.000 0.561 131 S N -0.706 114.976 115.700 -0.030 0.000 2.736 131 S HA 0.404 4.874 4.470 0.000 0.000 0.285 131 S C -1.145 173.428 174.600 -0.045 0.000 1.163 131 S CA -0.653 57.516 58.200 -0.052 0.000 1.025 131 S CB 0.987 64.138 63.200 -0.080 0.000 1.030 131 S HN 0.719 nan 8.310 nan 0.000 0.486 132 L N 6.627 127.823 121.223 -0.044 0.000 2.272 132 L HA 0.732 5.072 4.340 0.000 0.000 0.289 132 L C -1.202 175.639 176.870 -0.047 0.000 1.032 132 L CA -0.225 54.592 54.840 -0.038 0.000 0.810 132 L CB 1.351 43.384 42.059 -0.044 0.000 1.205 132 L HN 0.428 nan 8.230 nan 0.000 0.422 133 V N 6.940 126.821 119.914 -0.054 0.000 2.328 133 V HA 0.392 4.512 4.120 0.000 0.000 0.278 133 V C 0.404 176.459 176.094 -0.065 0.000 1.021 133 V CA -0.485 61.775 62.300 -0.067 0.000 0.838 133 V CB 1.034 32.802 31.823 -0.092 0.000 0.999 133 V HN 0.690 nan 8.190 nan 0.000 0.447 134 L N 4.224 125.432 121.223 -0.025 0.000 2.448 134 L HA 0.773 5.113 4.340 0.000 0.000 0.258 134 L C 0.624 177.501 176.870 0.012 0.000 1.104 134 L CA -0.263 54.595 54.840 0.029 0.000 0.800 134 L CB 1.934 44.017 42.059 0.041 0.000 1.241 134 L HN 0.779 nan 8.230 nan 0.000 0.472 135 T N -1.975 112.614 114.554 0.059 0.000 2.896 135 T HA 0.822 5.172 4.350 0.000 0.000 0.297 135 T C -0.516 174.234 174.700 0.084 0.000 1.108 135 T CA -0.683 61.444 62.100 0.045 0.000 1.004 135 T CB 2.101 70.993 68.868 0.040 0.000 1.159 135 T HN 0.849 nan 8.240 nan 0.000 0.499 136 G N -0.289 108.546 108.800 0.058 0.000 2.698 136 G HA2 0.574 4.534 3.960 0.000 0.000 0.293 136 G HA3 0.574 4.534 3.960 0.000 0.000 0.293 136 G C -1.505 173.374 174.900 -0.034 0.000 1.437 136 G CA -0.746 44.408 45.100 0.091 0.000 0.852 136 G HN 0.859 nan 8.290 nan 0.000 0.499 137 S N -0.762 114.924 115.700 -0.023 0.000 2.449 137 S HA 0.459 4.929 4.470 0.000 0.000 0.310 137 S C 0.813 175.325 174.600 -0.146 0.000 1.096 137 S CA -0.176 57.992 58.200 -0.053 0.000 1.095 137 S CB 1.344 64.569 63.200 0.043 0.000 1.007 137 S HN 1.535 nan 8.310 nan 0.000 0.474 138 V N 2.798 122.611 119.914 -0.169 0.000 3.376 138 V HA 0.623 4.743 4.120 0.000 0.000 0.313 138 V C 0.744 176.833 176.094 -0.008 0.000 1.393 138 V CA -0.016 62.204 62.300 -0.134 0.000 1.125 138 V CB -0.680 31.067 31.823 -0.127 0.000 1.037 138 V HN 0.838 nan 8.190 nan 0.000 0.440 139 A N 0.907 123.729 122.820 0.004 0.000 2.477 139 A HA 0.540 4.860 4.320 0.000 0.000 0.246 139 A C 1.654 179.264 177.584 0.043 0.000 1.078 139 A CA 0.711 52.754 52.037 0.009 0.000 0.770 139 A CB -0.459 18.543 19.000 0.003 0.000 1.011 139 A HN 1.962 nan 8.150 nan 0.000 0.494 140 G N 1.012 109.823 108.800 0.019 0.000 2.166 140 G HA2 -0.218 3.743 3.960 0.000 0.000 0.260 140 G HA3 -0.218 3.743 3.960 0.000 0.000 0.260 140 G C 0.103 175.034 174.900 0.052 0.000 0.986 140 G CA 0.595 45.711 45.100 0.027 0.000 0.683 140 G HN 0.770 nan 8.290 nan 0.000 0.527 141 L N 0.386 121.659 121.223 0.082 0.000 2.371 141 L HA 0.616 4.956 4.340 0.000 0.000 0.272 141 L C 1.395 178.328 176.870 0.105 0.000 1.124 141 L CA -0.061 54.854 54.840 0.125 0.000 0.816 141 L CB 1.024 43.190 42.059 0.179 0.000 1.129 141 L HN 0.206 nan 8.230 nan 0.000 0.448 142 G N 0.403 109.277 108.800 0.123 0.000 2.671 142 G HA2 0.451 4.411 3.960 0.000 0.000 0.275 142 G HA3 0.451 4.411 3.960 0.000 0.000 0.275 142 G C 0.865 175.861 174.900 0.161 0.000 1.368 142 G CA 0.095 45.269 45.100 0.124 0.000 1.044 142 G HN 0.756 nan 8.290 nan 0.000 0.543 143 A N -0.919 121.995 122.820 0.157 0.000 1.940 143 A HA -0.088 4.232 4.320 0.000 0.000 0.221 143 A C 2.077 179.698 177.584 0.061 0.000 1.190 143 A CA 2.005 54.097 52.037 0.092 0.000 0.647 143 A CB -0.662 18.375 19.000 0.062 0.000 0.821 143 A HN 0.502 nan 8.150 nan 0.000 0.457 144 F N -0.337 119.665 119.950 0.087 0.000 2.234 144 F HA 0.091 4.619 4.527 0.000 0.000 0.296 144 F C 2.657 178.552 175.800 0.158 0.000 1.089 144 F CA 0.750 58.812 58.000 0.104 0.000 1.343 144 F CB -0.593 38.454 39.000 0.078 0.000 1.040 144 F HN 0.305 nan 8.300 nan 0.000 0.498 145 G N 0.520 109.531 108.800 0.351 0.000 2.446 145 G HA2 -0.221 3.740 3.960 0.000 0.000 0.217 145 G HA3 -0.221 3.740 3.960 0.000 0.000 0.217 145 G C 1.698 176.859 174.900 0.434 0.000 1.168 145 G CA 0.900 46.219 45.100 0.365 0.000 0.771 145 G HN 0.278 nan 8.290 nan 0.000 0.551 146 L N 0.586 121.994 121.223 0.308 0.000 2.056 146 L HA -0.023 4.318 4.340 0.000 0.000 0.207 146 L C 3.420 180.429 176.870 0.232 0.000 1.078 146 L CA 0.945 55.949 54.840 0.273 0.000 0.749 146 L CB -0.448 41.700 42.059 0.148 0.000 0.901 146 L HN 0.307 nan 8.230 nan 0.000 0.433 147 A N -0.253 122.652 122.820 0.142 0.000 1.902 147 A HA -0.305 4.015 4.320 0.000 0.000 0.217 147 A C 2.120 179.778 177.584 0.124 0.000 1.181 147 A CA 2.009 54.090 52.037 0.072 0.000 0.623 147 A CB -0.896 18.071 19.000 -0.055 0.000 0.818 147 A HN 0.583 nan 8.150 nan 0.000 0.443 148 H N -2.118 117.006 119.070 0.089 0.000 2.319 148 H HA -0.205 4.351 4.556 0.000 0.000 0.299 148 H C 1.762 177.053 175.328 -0.061 0.000 1.092 148 H CA 2.396 58.449 56.048 0.008 0.000 1.302 148 H CB -0.342 29.413 29.762 -0.011 0.000 1.373 148 H HN 0.534 nan 8.280 nan 0.000 0.497 149 Y N 0.040 120.371 120.300 0.053 0.000 2.153 149 Y HA -0.050 4.501 4.550 0.000 0.000 0.289 149 Y C 2.902 178.834 175.900 0.053 0.000 1.127 149 Y CA 1.240 59.350 58.100 0.017 0.000 1.131 149 Y CB -0.820 37.737 38.460 0.162 0.000 0.995 149 Y HN 0.416 nan 8.280 nan 0.000 0.505 150 A N 0.207 123.177 122.820 0.251 0.000 1.917 150 A HA -0.236 4.084 4.320 0.000 0.000 0.219 150 A C 2.408 180.034 177.584 0.070 0.000 1.182 150 A CA 2.110 54.243 52.037 0.161 0.000 0.633 150 A CB -1.328 17.730 19.000 0.097 0.000 0.819 150 A HN 0.436 nan 8.150 nan 0.000 0.448 151 A N -1.830 121.001 122.820 0.018 0.000 1.972 151 A HA 0.281 4.601 4.320 0.000 0.000 0.219 151 A C 2.288 179.852 177.584 -0.034 0.000 1.169 151 A CA 1.731 53.760 52.037 -0.014 0.000 0.635 151 A CB -1.206 17.780 19.000 -0.023 0.000 0.810 151 A HN 2.021 nan 8.150 nan 0.000 0.446 152 G N -1.145 107.610 108.800 -0.075 0.000 2.166 152 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 152 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 152 G C 0.959 175.808 174.900 -0.085 0.000 0.986 152 G CA 1.067 46.123 45.100 -0.074 0.000 0.683 152 G HN 0.575 nan 8.290 nan 0.000 0.527 153 K N -1.006 119.335 120.400 -0.098 0.000 2.166 153 K HA 0.325 4.645 4.320 0.000 0.000 0.201 153 K C 1.361 177.918 176.600 -0.072 0.000 1.052 153 K CA 0.667 56.915 56.287 -0.065 0.000 0.969 153 K CB 0.249 32.727 32.500 -0.037 0.000 0.761 153 K HN 0.452 nan 8.250 nan 0.000 0.459 154 L N -1.296 119.849 121.223 -0.130 0.000 2.211 154 L HA 0.408 4.748 4.340 0.000 0.000 0.259 154 L C 0.853 177.649 176.870 -0.124 0.000 1.031 154 L CA -0.651 54.146 54.840 -0.072 0.000 0.877 154 L CB 1.131 43.214 42.059 0.041 0.000 1.457 154 L HN 0.328 nan 8.230 nan 0.000 0.466 155 G N -0.071 108.754 108.800 0.041 0.000 2.578 155 G HA2 -0.296 3.665 3.960 0.000 0.000 0.284 155 G HA3 -0.296 3.665 3.960 0.000 0.000 0.284 155 G C 0.690 175.588 174.900 -0.003 0.000 1.283 155 G CA 0.235 45.370 45.100 0.058 0.000 0.944 155 G HN 0.576 nan 8.290 nan 0.000 0.558 156 V N 0.022 119.951 119.914 0.025 0.000 2.407 156 V HA -0.132 3.988 4.120 0.000 0.000 0.248 156 V C 3.048 179.157 176.094 0.025 0.000 1.055 156 V CA 3.035 65.372 62.300 0.061 0.000 1.049 156 V CB -0.400 31.505 31.823 0.138 0.000 0.662 156 V HN 0.835 nan 8.190 nan 0.000 0.455 157 V N 0.644 120.545 119.914 -0.022 0.000 2.358 157 V HA -0.081 4.039 4.120 0.000 0.000 0.246 157 V C 2.690 178.759 176.094 -0.041 0.000 1.047 157 V CA 1.905 64.191 62.300 -0.023 0.000 1.035 157 V CB -1.431 30.376 31.823 -0.026 0.000 0.658 157 V HN 0.619 nan 8.190 nan 0.000 0.452 158 G N 0.202 108.959 108.800 -0.072 0.000 2.459 158 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 158 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 158 G C 1.581 176.472 174.900 -0.016 0.000 1.183 158 G CA 1.280 46.353 45.100 -0.046 0.000 0.776 158 G HN 0.422 nan 8.290 nan 0.000 0.552 159 L N 1.533 122.757 121.223 0.001 0.000 1.971 159 L HA -0.026 4.314 4.340 0.000 0.000 0.215 159 L C 3.126 179.994 176.870 -0.003 0.000 1.072 159 L CA 2.624 57.475 54.840 0.018 0.000 0.758 159 L CB -0.904 41.181 42.059 0.043 0.000 0.889 159 L HN 0.258 nan 8.230 nan 0.000 0.433 160 A N -0.684 122.132 122.820 -0.006 0.000 1.908 160 A HA -0.254 4.066 4.320 0.000 0.000 0.218 160 A C 2.448 180.019 177.584 -0.022 0.000 1.181 160 A CA 2.087 54.115 52.037 -0.017 0.000 0.627 160 A CB -0.612 18.384 19.000 -0.008 0.000 0.818 160 A HN 0.545 nan 8.150 nan 0.000 0.445 161 R N -1.254 119.234 120.500 -0.019 0.000 2.092 161 R HA -0.059 4.282 4.340 0.000 0.000 0.231 161 R C 2.314 178.601 176.300 -0.023 0.000 1.119 161 R CA 1.716 57.803 56.100 -0.021 0.000 0.970 161 R CB -0.563 29.726 30.300 -0.018 0.000 0.864 161 R HN 0.541 nan 8.270 nan 0.000 0.440 162 T N 1.418 115.961 114.554 -0.018 0.000 2.708 162 T HA -0.084 4.266 4.350 0.000 0.000 0.266 162 T C 1.806 176.492 174.700 -0.024 0.000 1.037 162 T CA 0.932 63.023 62.100 -0.016 0.000 1.146 162 T CB -0.099 68.766 68.868 -0.005 0.000 0.865 162 T HN 0.120 nan 8.240 nan 0.000 0.435 163 L N 0.633 121.838 121.223 -0.031 0.000 2.093 163 L HA -0.088 4.252 4.340 0.000 0.000 0.208 163 L C 3.055 179.897 176.870 -0.047 0.000 1.085 163 L CA 1.138 55.950 54.840 -0.047 0.000 0.755 163 L CB -0.739 41.282 42.059 -0.063 0.000 0.904 163 L HN 0.269 nan 8.230 nan 0.000 0.435 164 A N 0.367 123.161 122.820 -0.043 0.000 1.892 164 A HA -0.237 4.083 4.320 0.000 0.000 0.218 164 A C 2.205 179.763 177.584 -0.044 0.000 1.188 164 A CA 1.685 53.694 52.037 -0.046 0.000 0.631 164 A CB -0.773 18.200 19.000 -0.045 0.000 0.822 164 A HN 0.391 nan 8.150 nan 0.000 0.447 165 L N -1.001 120.200 121.223 -0.037 0.000 2.046 165 L HA -0.209 4.131 4.340 0.000 0.000 0.208 165 L C 2.630 179.481 176.870 -0.031 0.000 1.077 165 L CA 1.775 56.596 54.840 -0.033 0.000 0.747 165 L CB -0.684 41.359 42.059 -0.027 0.000 0.896 165 L HN 0.509 nan 8.230 nan 0.000 0.432 166 E N 0.102 120.282 120.200 -0.033 0.000 2.107 166 E HA -0.142 4.209 4.350 0.000 0.000 0.191 166 E C 2.185 178.762 176.600 -0.039 0.000 0.982 166 E CA 0.909 57.288 56.400 -0.034 0.000 0.809 166 E CB 0.016 29.693 29.700 -0.037 0.000 0.756 166 E HN 0.476 nan 8.360 nan 0.000 0.459 167 L N 0.281 121.477 121.223 -0.045 0.000 2.509 167 L HA 0.142 4.482 4.340 0.000 0.000 0.222 167 L C 2.352 179.199 176.870 -0.038 0.000 1.123 167 L CA 0.039 54.851 54.840 -0.047 0.000 0.856 167 L CB -0.142 41.883 42.059 -0.057 0.000 0.985 167 L HN 0.091 nan 8.230 nan 0.000 0.456 168 A N 1.069 123.867 122.820 -0.036 0.000 2.024 168 A HA -0.262 4.059 4.320 0.000 0.000 0.220 168 A C 2.743 180.315 177.584 -0.019 0.000 1.164 168 A CA 2.119 54.138 52.037 -0.030 0.000 0.643 168 A CB -0.639 18.341 19.000 -0.034 0.000 0.806 168 A HN 0.424 nan 8.150 nan 0.000 0.451 169 R N 0.291 120.779 120.500 -0.020 0.000 2.075 169 R HA -0.011 4.329 4.340 0.000 0.000 0.232 169 R C 2.165 178.457 176.300 -0.014 0.000 1.126 169 R CA 1.990 58.082 56.100 -0.014 0.000 0.963 169 R CB -1.025 29.266 30.300 -0.016 0.000 0.858 169 R HN 0.649 nan 8.270 nan 0.000 0.435 170 K N -0.878 119.510 120.400 -0.021 0.000 2.504 170 K HA -0.004 4.317 4.320 0.000 0.000 0.195 170 K C 0.929 177.519 176.600 -0.017 0.000 1.036 170 K CA 0.824 57.098 56.287 -0.022 0.000 0.984 170 K CB -0.180 32.301 32.500 -0.031 0.000 0.788 170 K HN 0.611 nan 8.250 nan 0.000 0.488 171 G N 0.294 109.086 108.800 -0.014 0.000 2.159 171 G HA2 -0.217 3.743 3.960 0.000 0.000 0.256 171 G HA3 -0.217 3.743 3.960 0.000 0.000 0.256 171 G C -0.088 174.803 174.900 -0.016 0.000 0.977 171 G CA 0.246 45.341 45.100 -0.008 0.000 0.652 171 G HN 0.157 nan 8.290 nan 0.000 0.531 172 V N 1.705 121.603 119.914 -0.027 0.000 2.461 172 V HA 0.446 4.566 4.120 0.000 0.000 0.275 172 V C 1.057 177.126 176.094 -0.042 0.000 1.047 172 V CA -0.498 61.782 62.300 -0.034 0.000 0.955 172 V CB 1.095 32.892 31.823 -0.042 0.000 0.988 172 V HN 0.407 nan 8.190 nan 0.000 0.471 173 R N 3.404 123.877 120.500 -0.046 0.000 2.410 173 R HA 0.711 5.051 4.340 0.000 0.000 0.288 173 R C -1.207 175.060 176.300 -0.056 0.000 1.051 173 R CA -0.576 55.490 56.100 -0.055 0.000 1.021 173 R CB 1.475 31.736 30.300 -0.064 0.000 1.032 173 R HN 0.505 nan 8.270 nan 0.000 0.481 174 V N 2.965 122.846 119.914 -0.054 0.000 2.623 174 V HA 0.386 4.507 4.120 0.000 0.000 0.304 174 V C -0.544 175.526 176.094 -0.040 0.000 1.054 174 V CA -0.948 61.322 62.300 -0.049 0.000 0.882 174 V CB 1.747 33.540 31.823 -0.050 0.000 1.002 174 V HN 0.803 nan 8.190 nan 0.000 0.424 175 N N 1.727 120.407 118.700 -0.033 0.000 2.455 175 N HA 0.707 5.447 4.740 0.000 0.000 0.278 175 N C -1.638 173.865 175.510 -0.012 0.000 1.291 175 N CA -0.450 52.589 53.050 -0.018 0.000 0.780 175 N CB 3.022 41.502 38.487 -0.013 0.000 1.520 175 N HN 0.474 nan 8.380 nan 0.000 0.486 176 V N 1.376 121.287 119.914 -0.005 0.000 2.656 176 V HA 0.520 4.640 4.120 0.000 0.000 0.307 176 V C -1.083 174.998 176.094 -0.022 0.000 1.051 176 V CA -0.654 61.641 62.300 -0.007 0.000 0.893 176 V CB 1.637 33.463 31.823 0.006 0.000 0.999 176 V HN 0.460 nan 8.190 nan 0.000 0.426 177 L N 6.992 128.208 121.223 -0.012 0.000 2.275 177 L HA 0.515 4.855 4.340 0.000 0.000 0.288 177 L C -0.595 176.238 176.870 -0.061 0.000 1.046 177 L CA -0.473 54.363 54.840 -0.007 0.000 0.805 177 L CB 1.466 43.565 42.059 0.066 0.000 1.193 177 L HN 0.541 nan 8.230 nan 0.000 0.426 178 L N 6.305 127.435 121.223 -0.155 0.000 2.435 178 L HA 0.348 4.689 4.340 0.000 0.000 0.253 178 L C -2.133 174.664 176.870 -0.122 0.000 1.087 178 L CA -1.757 52.933 54.840 -0.250 0.000 0.950 178 L CB 0.774 42.454 42.059 -0.632 0.000 1.304 178 L HN 0.342 nan 8.230 nan 0.000 0.453 179 P HA 0.072 nan 4.420 nan 0.000 0.271 179 P C 0.227 177.517 177.300 -0.017 0.000 1.218 179 P CA 0.142 63.241 63.100 -0.001 0.000 0.780 179 P CB 1.806 33.522 31.700 0.026 0.000 0.901 180 G N 2.192 110.990 108.800 -0.004 0.000 3.229 180 G HA2 0.235 4.195 3.960 0.000 0.000 0.165 180 G HA3 0.235 4.195 3.960 0.000 0.000 0.165 180 G C -0.502 174.376 174.900 -0.037 0.000 1.753 180 G CA -0.307 44.782 45.100 -0.019 0.000 1.054 180 G HN 0.508 nan 8.290 nan 0.000 0.544 181 L N 1.110 122.283 121.223 -0.084 0.000 2.315 181 L HA 0.433 4.773 4.340 0.000 0.000 0.283 181 L C -0.864 175.957 176.870 -0.081 0.000 1.089 181 L CA -0.298 54.461 54.840 -0.134 0.000 0.833 181 L CB 0.442 42.310 42.059 -0.318 0.000 1.170 181 L HN 0.086 nan 8.230 nan 0.000 0.442 182 I N 4.811 125.381 120.570 0.000 0.000 2.436 182 I HA 0.230 4.400 4.170 0.000 0.000 0.289 182 I C 0.075 176.280 176.117 0.148 0.000 1.010 182 I CA -0.412 60.916 61.300 0.048 0.000 1.098 182 I CB 1.530 39.542 38.000 0.021 0.000 1.266 182 I HN 0.647 nan 8.210 nan 0.000 0.434 183 Q N 5.169 125.089 119.800 0.200 0.000 2.513 183 Q HA 0.176 4.516 4.340 0.000 0.000 0.227 183 Q C -0.081 175.971 176.000 0.086 0.000 1.257 183 Q CA -0.092 55.862 55.803 0.253 0.000 0.915 183 Q CB 0.180 29.075 28.738 0.262 0.000 1.507 183 Q HN 0.819 nan 8.270 nan 0.000 0.543 184 T N -0.168 114.423 114.554 0.063 0.000 2.923 184 T HA 0.423 4.773 4.350 0.000 0.000 0.281 184 T C -1.967 172.719 174.700 -0.022 0.000 0.995 184 T CA -1.939 60.162 62.100 0.001 0.000 0.985 184 T CB 1.152 70.012 68.868 -0.012 0.000 1.114 184 T HN 0.197 nan 8.240 nan 0.000 0.548 185 P HA -0.032 nan 4.420 nan 0.000 0.217 185 P C 2.021 179.295 177.300 -0.043 0.000 1.150 185 P CA 1.748 64.819 63.100 -0.049 0.000 0.832 185 P CB -0.368 31.306 31.700 -0.044 0.000 0.787 186 M N -0.764 118.823 119.600 -0.023 0.000 2.539 186 M HA -0.068 4.412 4.480 0.000 0.000 0.261 186 M C 1.978 178.277 176.300 -0.001 0.000 1.069 186 M CA 2.399 57.695 55.300 -0.006 0.000 1.081 186 M CB -2.324 30.283 32.600 0.012 0.000 1.412 186 M HN 0.228 nan 8.290 nan 0.000 0.482 187 T N -3.524 111.029 114.554 -0.003 0.000 3.081 187 T HA 0.441 4.792 4.350 0.000 0.000 0.255 187 T C 1.887 176.511 174.700 -0.126 0.000 1.113 187 T CA 1.209 63.319 62.100 0.015 0.000 1.082 187 T CB -0.660 68.301 68.868 0.155 0.000 0.939 187 T HN 0.763 nan 8.240 nan 0.000 0.506 188 A N 1.960 124.686 122.820 -0.157 0.000 1.902 188 A HA 0.272 4.593 4.320 0.000 0.000 0.217 188 A C 2.341 179.828 177.584 -0.162 0.000 1.181 188 A CA 1.207 53.119 52.037 -0.209 0.000 0.623 188 A CB -1.406 17.502 19.000 -0.153 0.000 0.818 188 A HN 0.622 nan 8.150 nan 0.000 0.443 189 G N -0.462 108.280 108.800 -0.097 0.000 3.375 189 G HA2 0.398 4.358 3.960 0.000 0.000 0.247 189 G HA3 0.398 4.358 3.960 0.000 0.000 0.247 189 G C 0.066 174.924 174.900 -0.069 0.000 1.343 189 G CA -0.256 44.802 45.100 -0.070 0.000 1.368 189 G HN 0.355 nan 8.290 nan 0.000 0.549 190 L N 1.238 122.400 121.223 -0.101 0.000 2.322 190 L HA 0.370 4.710 4.340 0.000 0.000 0.279 190 L C -1.757 175.010 176.870 -0.172 0.000 1.036 190 L CA -2.241 52.532 54.840 -0.111 0.000 0.807 190 L CB 2.118 44.158 42.059 -0.033 0.000 1.226 190 L HN 0.006 nan 8.230 nan 0.000 0.433 191 P HA 0.091 nan 4.420 nan 0.000 0.267 191 P C -2.336 174.743 177.300 -0.369 0.000 1.205 191 P CA -1.161 61.736 63.100 -0.338 0.000 0.765 191 P CB 0.361 31.699 31.700 -0.604 0.000 0.828 192 P HA -0.172 nan 4.420 nan 0.000 0.217 192 P C 1.666 179.009 177.300 0.071 0.000 1.151 192 P CA 1.548 64.643 63.100 -0.008 0.000 0.849 192 P CB -0.477 31.246 31.700 0.038 0.000 0.787 193 W N -0.317 121.041 121.300 0.096 0.000 2.363 193 W HA -0.024 4.636 4.660 0.000 0.000 0.296 193 W C 1.658 178.230 176.519 0.088 0.000 1.212 193 W CA 0.956 58.348 57.345 0.079 0.000 1.260 193 W CB -1.669 27.819 29.460 0.047 0.000 1.131 193 W HN -0.096 nan 8.180 nan 0.000 0.530 194 A N 1.295 123.741 122.820 -0.622 0.000 1.898 194 A HA -0.148 4.172 4.320 0.000 0.000 0.214 194 A C 1.892 179.397 177.584 -0.132 0.000 1.183 194 A CA 1.249 52.962 52.037 -0.540 0.000 0.622 194 A CB -1.768 16.613 19.000 -1.032 0.000 0.824 194 A HN 0.525 nan 8.150 nan 0.000 0.444 195 W N 1.241 122.390 121.300 -0.251 0.000 2.318 195 W HA -0.188 4.472 4.660 0.000 0.000 0.313 195 W C 1.651 178.136 176.519 -0.057 0.000 1.221 195 W CA 2.236 59.504 57.345 -0.128 0.000 1.266 195 W CB -0.102 29.288 29.460 -0.117 0.000 1.150 195 W HN 0.395 nan 8.180 nan 0.000 0.496 196 E N 0.152 120.426 120.200 0.123 0.000 2.107 196 E HA -0.243 4.107 4.350 0.000 0.000 0.191 196 E C 1.967 178.570 176.600 0.005 0.000 0.982 196 E CA 1.230 57.667 56.400 0.062 0.000 0.809 196 E CB -0.736 29.054 29.700 0.150 0.000 0.756 196 E HN 0.520 nan 8.360 nan 0.000 0.459 197 Q N 0.481 120.311 119.800 0.050 0.000 2.061 197 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 197 Q C 1.967 177.945 176.000 -0.037 0.000 0.984 197 Q CA 1.352 57.184 55.803 0.050 0.000 0.846 197 Q CB 0.193 29.010 28.738 0.132 0.000 0.902 197 Q HN 0.095 nan 8.270 nan 0.000 0.421 198 E N -0.553 119.577 120.200 -0.118 0.000 2.072 198 E HA -0.122 4.228 4.350 0.000 0.000 0.191 198 E C 2.109 178.562 176.600 -0.245 0.000 0.985 198 E CA 0.859 57.146 56.400 -0.189 0.000 0.801 198 E CB -0.121 29.423 29.700 -0.259 0.000 0.750 198 E HN 0.223 nan 8.360 nan 0.000 0.452 199 V N 0.867 120.580 119.914 -0.336 0.000 2.295 199 V HA -0.205 3.915 4.120 0.000 0.000 0.246 199 V C 2.401 178.413 176.094 -0.136 0.000 1.049 199 V CA 2.040 64.173 62.300 -0.278 0.000 1.024 199 V CB -1.044 30.608 31.823 -0.284 0.000 0.648 199 V HN 0.343 nan 8.190 nan 0.000 0.447 200 G N -0.670 108.078 108.800 -0.088 0.000 2.479 200 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 200 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 200 G C 1.510 176.386 174.900 -0.039 0.000 1.115 200 G CA 0.949 46.024 45.100 -0.042 0.000 0.757 200 G HN 0.642 nan 8.290 nan 0.000 0.560 201 A N -0.256 122.532 122.820 -0.053 0.000 2.178 201 A HA 0.428 4.748 4.320 0.000 0.000 0.211 201 A C 1.530 179.086 177.584 -0.047 0.000 1.157 201 A CA 0.869 52.882 52.037 -0.040 0.000 0.780 201 A CB 0.015 18.995 19.000 -0.034 0.000 0.828 201 A HN 0.387 nan 8.150 nan 0.000 0.476 202 S N 0.236 115.897 115.700 -0.064 0.000 2.420 202 S HA 0.442 4.912 4.470 0.000 0.000 0.313 202 S C -1.673 172.899 174.600 -0.047 0.000 1.079 202 S CA -1.491 56.673 58.200 -0.060 0.000 1.104 202 S CB 0.979 64.130 63.200 -0.082 0.000 0.969 202 S HN 0.060 nan 8.310 nan 0.000 0.471 203 P HA -0.147 nan 4.420 nan 0.000 0.216 203 P C 1.233 178.517 177.300 -0.027 0.000 1.154 203 P CA 1.251 64.333 63.100 -0.029 0.000 0.865 203 P CB 0.033 31.715 31.700 -0.029 0.000 0.789 204 L N -2.471 118.735 121.223 -0.028 0.000 2.549 204 L HA 0.010 4.350 4.340 0.000 0.000 0.229 204 L C 1.363 178.219 176.870 -0.024 0.000 1.158 204 L CA 0.846 55.672 54.840 -0.023 0.000 0.842 204 L CB -1.330 40.716 42.059 -0.021 0.000 0.952 204 L HN 0.162 nan 8.230 nan 0.000 0.452 205 G N 1.571 110.351 108.800 -0.033 0.000 2.273 205 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 205 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 205 G C 0.186 175.068 174.900 -0.030 0.000 1.047 205 G CA 0.752 45.833 45.100 -0.032 0.000 0.869 205 G HN 0.628 nan 8.290 nan 0.000 0.502 206 R N -2.289 118.180 120.500 -0.050 0.000 2.728 206 R HA 0.816 5.156 4.340 0.000 0.000 0.274 206 R C -0.057 176.185 176.300 -0.096 0.000 1.030 206 R CA -0.519 55.556 56.100 -0.042 0.000 0.876 206 R CB 0.268 30.570 30.300 0.004 0.000 1.259 206 R HN 1.196 nan 8.270 nan 0.000 0.468 207 A N 0.688 123.458 122.820 -0.083 0.000 2.322 207 A HA 0.647 4.967 4.320 0.000 0.000 0.269 207 A C 0.440 178.016 177.584 -0.013 0.000 1.094 207 A CA 0.037 52.009 52.037 -0.108 0.000 0.807 207 A CB 0.365 19.353 19.000 -0.021 0.000 1.047 207 A HN 0.831 nan 8.150 nan 0.000 0.487 208 G N 0.299 109.088 108.800 -0.018 0.000 2.572 208 G HA2 0.499 4.459 3.960 0.000 0.000 0.261 208 G HA3 0.499 4.459 3.960 0.000 0.000 0.261 208 G C -0.060 174.859 174.900 0.031 0.000 1.197 208 G CA -0.709 44.395 45.100 0.007 0.000 0.870 208 G HN 0.815 nan 8.290 nan 0.000 0.548 209 R N 1.528 122.040 120.500 0.020 0.000 2.540 209 R HA 0.252 4.592 4.340 0.000 0.000 0.287 209 R C -1.751 174.542 176.300 -0.012 0.000 0.980 209 R CA -1.634 54.474 56.100 0.013 0.000 0.966 209 R CB 1.662 31.966 30.300 0.007 0.000 1.106 209 R HN 0.234 nan 8.270 nan 0.000 0.480 210 P HA -0.216 nan 4.420 nan 0.000 0.216 210 P C 0.387 177.629 177.300 -0.098 0.000 1.154 210 P CA 1.386 64.436 63.100 -0.084 0.000 0.865 210 P CB 0.307 31.944 31.700 -0.105 0.000 0.789 211 E N -0.353 119.805 120.200 -0.070 0.000 2.160 211 E HA -0.193 4.157 4.350 0.000 0.000 0.195 211 E C 1.867 178.456 176.600 -0.019 0.000 0.991 211 E CA 1.189 57.556 56.400 -0.055 0.000 0.810 211 E CB -0.697 28.981 29.700 -0.036 0.000 0.742 211 E HN 0.476 nan 8.360 nan 0.000 0.466 212 E N -0.140 120.057 120.200 -0.007 0.000 2.107 212 E HA -0.090 4.260 4.350 0.000 0.000 0.191 212 E C 2.004 178.628 176.600 0.040 0.000 0.982 212 E CA 0.997 57.408 56.400 0.017 0.000 0.809 212 E CB 0.099 29.807 29.700 0.014 0.000 0.756 212 E HN 0.096 nan 8.360 nan 0.000 0.459 213 V N 1.463 121.394 119.914 0.028 0.000 2.427 213 V HA -0.212 3.909 4.120 0.000 0.000 0.248 213 V C 2.335 178.506 176.094 0.129 0.000 1.051 213 V CA 1.697 64.041 62.300 0.073 0.000 1.048 213 V CB -0.646 31.203 31.823 0.043 0.000 0.666 213 V HN 0.284 nan 8.190 nan 0.000 0.456 214 A N -0.772 122.070 122.820 0.036 0.000 1.930 214 A HA -0.208 4.112 4.320 0.000 0.000 0.217 214 A C 2.218 179.936 177.584 0.223 0.000 1.175 214 A CA 1.377 53.458 52.037 0.073 0.000 0.627 214 A CB -0.372 18.550 19.000 -0.131 0.000 0.815 214 A HN 0.521 nan 8.150 nan 0.000 0.443 215 Q N -0.588 119.303 119.800 0.152 0.000 2.119 215 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 215 Q C 2.434 178.560 176.000 0.210 0.000 0.972 215 Q CA 1.428 57.333 55.803 0.171 0.000 0.847 215 Q CB -0.533 28.263 28.738 0.097 0.000 0.903 215 Q HN 0.666 nan 8.270 nan 0.000 0.433 216 A N 1.136 124.071 122.820 0.191 0.000 1.902 216 A HA -0.069 4.251 4.320 0.000 0.000 0.217 216 A C 2.334 180.087 177.584 0.281 0.000 1.181 216 A CA 1.754 53.920 52.037 0.215 0.000 0.623 216 A CB -0.590 18.507 19.000 0.163 0.000 0.818 216 A HN 0.359 nan 8.150 nan 0.000 0.443 217 A N -0.332 122.676 122.820 0.312 0.000 1.902 217 A HA -0.018 4.303 4.320 0.000 0.000 0.217 217 A C 2.133 179.864 177.584 0.244 0.000 1.181 217 A CA 1.697 53.928 52.037 0.323 0.000 0.623 217 A CB -0.643 18.696 19.000 0.565 0.000 0.818 217 A HN 0.831 nan 8.150 nan 0.000 0.443 218 L N -1.326 120.094 121.223 0.329 0.000 2.042 218 L HA -0.119 4.221 4.340 0.000 0.000 0.210 218 L C 2.163 179.096 176.870 0.104 0.000 1.076 218 L CA 2.420 57.352 54.840 0.154 0.000 0.749 218 L CB -0.822 41.409 42.059 0.287 0.000 0.893 218 L HN 0.405 nan 8.230 nan 0.000 0.432 219 F N -0.029 119.951 119.950 0.050 0.000 2.095 219 F HA -0.223 4.304 4.527 0.000 0.000 0.298 219 F C 2.011 177.815 175.800 0.007 0.000 1.104 219 F CA 1.984 60.001 58.000 0.027 0.000 1.232 219 F CB -0.418 38.608 39.000 0.042 0.000 0.987 219 F HN 0.078 nan 8.300 nan 0.000 0.475 220 L N -0.362 120.821 121.223 -0.066 0.000 2.201 220 L HA -0.173 4.167 4.340 0.000 0.000 0.212 220 L C 2.229 178.985 176.870 -0.190 0.000 1.105 220 L CA 0.841 55.571 54.840 -0.183 0.000 0.775 220 L CB -0.529 41.523 42.059 -0.012 0.000 0.913 220 L HN 0.253 nan 8.230 nan 0.000 0.440 221 L N -1.211 119.912 121.223 -0.167 0.000 2.307 221 L HA 0.027 4.367 4.340 0.000 0.000 0.211 221 L C 1.696 178.449 176.870 -0.196 0.000 1.099 221 L CA -0.030 54.693 54.840 -0.196 0.000 0.816 221 L CB -0.176 41.704 42.059 -0.298 0.000 0.952 221 L HN 0.245 nan 8.230 nan 0.000 0.455 222 S N -0.939 114.644 115.700 -0.195 0.000 2.634 222 S HA 0.086 4.556 4.470 0.000 0.000 0.261 222 S C 0.969 175.472 174.600 -0.162 0.000 1.271 222 S CA -0.614 57.491 58.200 -0.158 0.000 0.985 222 S CB 0.788 63.927 63.200 -0.102 0.000 0.968 222 S HN 0.064 nan 8.310 nan 0.000 0.568 223 E N 0.687 120.818 120.200 -0.116 0.000 2.482 223 E HA -0.069 4.281 4.350 0.000 0.000 0.196 223 E C 1.748 178.294 176.600 -0.090 0.000 1.047 223 E CA 0.598 56.941 56.400 -0.094 0.000 0.869 223 E CB -0.327 29.334 29.700 -0.066 0.000 0.836 223 E HN 0.923 nan 8.360 nan 0.000 0.520 224 E N 0.349 120.486 120.200 -0.104 0.000 2.482 224 E HA -0.063 4.287 4.350 0.000 0.000 0.196 224 E C 0.875 177.361 176.600 -0.191 0.000 1.047 224 E CA 0.733 57.100 56.400 -0.056 0.000 0.869 224 E CB 0.000 29.750 29.700 0.082 0.000 0.836 224 E HN 0.066 nan 8.360 nan 0.000 0.520 225 S N -0.533 114.925 115.700 -0.403 0.000 2.711 225 S HA 0.573 5.044 4.470 0.000 0.000 0.247 225 S C 1.291 175.772 174.600 -0.199 0.000 1.079 225 S CA -0.126 57.791 58.200 -0.471 0.000 1.050 225 S CB 1.072 63.674 63.200 -0.997 0.000 0.885 225 S HN 0.303 nan 8.310 nan 0.000 0.498 226 A N 0.706 123.472 122.820 -0.091 0.000 2.125 226 A HA 0.035 4.355 4.320 0.000 0.000 0.219 226 A C 1.350 178.986 177.584 0.087 0.000 1.156 226 A CA 0.998 53.025 52.037 -0.016 0.000 0.671 226 A CB -0.666 18.332 19.000 -0.003 0.000 0.794 226 A HN 0.729 nan 8.150 nan 0.000 0.459 227 Y N -0.203 120.062 120.300 -0.059 0.000 2.607 227 Y HA 0.462 5.012 4.550 0.000 0.000 0.266 227 Y C -0.137 175.749 175.900 -0.024 0.000 1.178 227 Y CA -1.472 56.609 58.100 -0.032 0.000 1.226 227 Y CB 0.054 38.507 38.460 -0.013 0.000 1.144 227 Y HN 0.145 nan 8.280 nan 0.000 0.528 228 I N 0.726 121.262 120.570 -0.057 0.000 2.382 228 I HA 0.364 4.534 4.170 0.000 0.000 0.286 228 I C -0.090 175.969 176.117 -0.097 0.000 1.002 228 I CA -0.463 60.786 61.300 -0.085 0.000 1.135 228 I CB 1.744 39.727 38.000 -0.029 0.000 1.288 228 I HN -0.089 nan 8.210 nan 0.000 0.448 229 T N 3.154 117.642 114.554 -0.109 0.000 2.889 229 T HA 0.563 4.913 4.350 0.000 0.000 0.315 229 T C 0.439 175.098 174.700 -0.067 0.000 1.291 229 T CA 0.385 62.434 62.100 -0.084 0.000 1.028 229 T CB 1.639 70.452 68.868 -0.093 0.000 1.235 229 T HN 0.980 nan 8.240 nan 0.000 0.491 230 G N 2.379 111.151 108.800 -0.046 0.000 2.155 230 G HA2 -0.173 3.787 3.960 0.000 0.000 0.257 230 G HA3 -0.173 3.787 3.960 0.000 0.000 0.257 230 G C -0.086 174.808 174.900 -0.009 0.000 0.983 230 G CA 0.236 45.318 45.100 -0.030 0.000 0.676 230 G HN 0.727 nan 8.290 nan 0.000 0.528 231 Q N -0.189 119.611 119.800 -0.000 0.000 2.230 231 Q HA 0.692 5.032 4.340 0.000 0.000 0.253 231 Q C 0.204 176.223 176.000 0.031 0.000 0.919 231 Q CA 0.198 56.018 55.803 0.028 0.000 0.908 231 Q CB 1.794 30.560 28.738 0.046 0.000 1.245 231 Q HN 0.838 nan 8.270 nan 0.000 0.437 232 A N 3.044 125.893 122.820 0.049 0.000 2.253 232 A HA 0.467 4.787 4.320 0.000 0.000 0.316 232 A C -0.862 176.744 177.584 0.035 0.000 1.327 232 A CA -0.532 51.504 52.037 -0.003 0.000 0.917 232 A CB 0.179 19.169 19.000 -0.017 0.000 1.162 232 A HN 0.501 nan 8.150 nan 0.000 0.535 233 L N 3.864 125.083 121.223 -0.006 0.000 2.277 233 L HA 0.479 4.819 4.340 0.000 0.000 0.284 233 L C -1.225 175.650 176.870 0.009 0.000 1.028 233 L CA -0.403 54.483 54.840 0.076 0.000 0.835 233 L CB 0.054 42.175 42.059 0.105 0.000 1.215 233 L HN 0.595 nan 8.230 nan 0.000 0.425 234 Y N 4.374 124.687 120.300 0.022 0.000 2.393 234 Y HA 0.353 4.903 4.550 0.000 0.000 0.338 234 Y C 0.433 176.334 175.900 0.003 0.000 1.029 234 Y CA -0.361 57.739 58.100 0.000 0.000 1.239 234 Y CB 1.002 39.455 38.460 -0.010 0.000 1.170 234 Y HN 0.280 nan 8.280 nan 0.000 0.515 235 V N 4.111 124.091 119.914 0.110 0.000 2.233 235 V HA 0.147 4.267 4.120 0.000 0.000 0.261 235 V C -0.341 175.785 176.094 0.054 0.000 1.076 235 V CA -0.419 61.925 62.300 0.073 0.000 1.001 235 V CB 0.150 32.008 31.823 0.058 0.000 1.206 235 V HN 0.900 nan 8.190 nan 0.000 0.468 236 D N 1.073 121.510 120.400 0.063 0.000 2.538 236 D HA 0.146 4.786 4.640 0.000 0.000 0.241 236 D C 1.295 177.596 176.300 0.002 0.000 1.297 236 D CA 0.340 54.361 54.000 0.035 0.000 0.804 236 D CB 0.436 41.285 40.800 0.081 0.000 1.122 236 D HN 0.553 nan 8.370 nan 0.000 0.519 237 G N 0.603 109.404 108.800 0.001 0.000 2.258 237 G HA2 -0.043 3.917 3.960 0.000 0.000 0.274 237 G HA3 -0.043 3.917 3.960 0.000 0.000 0.274 237 G C 1.233 176.120 174.900 -0.023 0.000 1.021 237 G CA 0.770 45.861 45.100 -0.015 0.000 0.798 237 G HN 1.473 nan 8.290 nan 0.000 0.507 238 G N -1.205 107.582 108.800 -0.022 0.000 2.141 238 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 238 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 238 G C 1.068 175.937 174.900 -0.053 0.000 0.982 238 G CA 1.170 46.242 45.100 -0.046 0.000 0.662 238 G HN 1.037 nan 8.290 nan 0.000 0.527 239 R N 0.566 121.044 120.500 -0.036 0.000 2.096 239 R HA -0.030 4.310 4.340 0.000 0.000 0.235 239 R C 2.278 178.557 176.300 -0.036 0.000 1.127 239 R CA 2.015 58.096 56.100 -0.031 0.000 0.968 239 R CB -0.293 29.994 30.300 -0.020 0.000 0.861 239 R HN 0.399 nan 8.270 nan 0.000 0.440 240 S N 0.414 116.078 115.700 -0.060 0.000 2.527 240 S HA 0.047 4.517 4.470 0.000 0.000 0.222 240 S C 1.720 176.232 174.600 -0.147 0.000 0.985 240 S CA 0.298 58.440 58.200 -0.097 0.000 0.921 240 S CB -0.013 63.083 63.200 -0.172 0.000 0.772 240 S HN 0.283 nan 8.310 nan 0.000 0.529 241 I N 0.432 120.917 120.570 -0.142 0.000 2.127 241 I HA -0.074 4.096 4.170 0.000 0.000 0.241 241 I C 1.194 177.264 176.117 -0.078 0.000 1.075 241 I CA 1.049 62.275 61.300 -0.122 0.000 1.334 241 I CB -0.181 37.762 38.000 -0.095 0.000 1.040 241 I HN 0.169 nan 8.210 nan 0.000 0.405 242 V N 0.000 119.882 119.914 -0.054 0.000 2.409 242 V HA 0.000 4.120 4.120 0.000 0.000 0.244 242 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 242 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556