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 3liu_1_A DATA FIRST_RESID 32 DATA SEQUENCE VLEKAQLALA IKSEXXXXXX XXXTTPTDAD VNTLTVGVFG VDGWSVIYTK DATA SEQUENCE DATPNSDGTK DVGPQEVYAG EAHVVVVANA APVIQTELAK AKDITDFIET DATA SEQUENCE TINLSDETLT KGLTXSSKVL DVTLVANTTN YIGYDDEVGD ITVKDISGKE DATA SEQUENCE VYGAGPVPLV RDVASIALAG ADIGNPENAN YESKSFVLKE VFIASAKGVS DATA SEQUENCE SVASTEEWGT IEKDFFGDTH FGYLDYKVGL LFLTSPNNID EGSYKKGLQT DATA SEQUENCE KYDALAKKHV ENDPALNHEF YVYENTKGEV KSGESNVNEA YANHTLLIVK DATA SEQUENCE GDYTYLPQGA KESITKENCY YAIPVGEEVT IDGTEKRSKF YVQRNYKYEI DATA SEQUENCE SLTIIGPGSE IPYDPXISTN VSASVKVEPW N 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 32 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 176.041 176.094 -0.089 0.000 1.182 32 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 32 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 33 L N 3.165 124.304 121.223 -0.139 0.000 2.362 33 L HA 0.677 5.017 4.340 0.000 0.000 0.275 33 L C 0.152 176.970 176.870 -0.088 0.000 0.998 33 L CA -0.659 54.065 54.840 -0.193 0.000 0.820 33 L CB 2.062 43.812 42.059 -0.515 0.000 1.270 33 L HN 0.880 nan 8.230 nan 0.000 0.415 34 E N 1.630 121.796 120.200 -0.057 0.000 2.349 34 E HA 0.426 4.776 4.350 0.000 0.000 0.265 34 E C -0.085 176.504 176.600 -0.017 0.000 1.064 34 E CA -0.400 55.982 56.400 -0.029 0.000 0.886 34 E CB 0.860 30.539 29.700 -0.035 0.000 1.036 34 E HN 0.521 nan 8.360 nan 0.000 0.413 35 K N 0.615 120.981 120.400 -0.055 0.000 2.098 35 K HA 0.770 5.090 4.320 0.000 0.000 0.261 35 K C -0.407 176.101 176.600 -0.154 0.000 0.987 35 K CA 0.046 56.248 56.287 -0.141 0.000 0.916 35 K CB 1.547 33.959 32.500 -0.146 0.000 1.039 35 K HN 0.612 nan 8.250 nan 0.000 0.455 36 A N 0.486 123.178 122.820 -0.214 0.000 2.588 36 A HA 0.719 5.039 4.320 0.000 0.000 0.290 36 A C -1.444 176.013 177.584 -0.212 0.000 1.136 36 A CA -0.635 51.296 52.037 -0.177 0.000 0.681 36 A CB 1.273 20.193 19.000 -0.134 0.000 1.282 36 A HN 0.633 nan 8.150 nan 0.000 0.421 37 Q N -0.520 119.163 119.800 -0.195 0.000 2.348 37 Q HA 0.660 5.000 4.340 0.000 0.000 0.271 37 Q C -1.841 174.032 176.000 -0.212 0.000 1.067 37 Q CA -0.835 54.839 55.803 -0.216 0.000 0.839 37 Q CB 2.565 31.172 28.738 -0.217 0.000 1.354 37 Q HN 0.619 nan 8.270 nan 0.000 0.447 38 L N 0.940 122.048 121.223 -0.191 0.000 2.409 38 L HA 0.766 5.106 4.340 0.000 0.000 0.272 38 L C -1.752 175.058 176.870 -0.100 0.000 0.980 38 L CA -0.286 54.478 54.840 -0.127 0.000 0.826 38 L CB 1.874 43.925 42.059 -0.013 0.000 1.268 38 L HN 0.745 nan 8.230 nan 0.000 0.407 39 A N 5.183 127.939 122.820 -0.107 0.000 2.374 39 A HA 0.872 5.192 4.320 0.000 0.000 0.317 39 A C -1.795 175.968 177.584 0.297 0.000 1.094 39 A CA -0.559 51.519 52.037 0.069 0.000 0.765 39 A CB 1.561 20.566 19.000 0.007 0.000 1.268 39 A HN 0.839 nan 8.150 nan 0.000 0.438 40 L N 1.399 122.868 121.223 0.409 0.000 2.436 40 L HA 0.815 5.155 4.340 0.000 0.000 0.268 40 L C -0.386 176.628 176.870 0.240 0.000 0.974 40 L CA -0.429 54.619 54.840 0.347 0.000 0.826 40 L CB 1.937 44.094 42.059 0.162 0.000 1.291 40 L HN 0.943 nan 8.230 nan 0.000 0.406 41 A N 4.738 127.570 122.820 0.019 0.000 2.331 41 A HA 0.767 5.087 4.320 0.000 0.000 0.320 41 A C -0.876 176.630 177.584 -0.129 0.000 1.138 41 A CA -0.532 51.365 52.037 -0.234 0.000 0.790 41 A CB 1.080 19.639 19.000 -0.736 0.000 1.206 41 A HN 0.683 nan 8.150 nan 0.000 0.470 42 I N -0.677 119.832 120.570 -0.102 0.000 2.648 42 I HA 0.583 4.753 4.170 0.000 0.000 0.304 42 I C -0.020 176.052 176.117 -0.075 0.000 1.009 42 I CA -0.858 60.395 61.300 -0.078 0.000 1.114 42 I CB 1.416 39.375 38.000 -0.068 0.000 1.293 42 I HN 0.556 nan 8.210 nan 0.000 0.449 43 K N 3.083 123.449 120.400 -0.058 0.000 2.322 43 K HA 0.431 4.751 4.320 0.000 0.000 0.283 43 K C -0.629 175.935 176.600 -0.059 0.000 1.042 43 K CA -0.075 56.183 56.287 -0.049 0.000 0.958 43 K CB 0.655 33.139 32.500 -0.028 0.000 0.984 43 K HN 0.819 nan 8.250 nan 0.000 0.473 44 S N 2.717 118.384 115.700 -0.054 0.000 2.526 44 S HA 0.264 4.734 4.470 0.000 0.000 0.293 44 S C -1.046 173.525 174.600 -0.048 0.000 1.092 44 S CA -0.836 57.330 58.200 -0.058 0.000 0.980 44 S CB 1.089 64.257 63.200 -0.052 0.000 1.048 44 S HN 0.636 nan 8.310 nan 0.000 0.483 56 T N 4.729 119.297 114.554 0.023 0.000 2.928 56 T HA 0.620 4.970 4.350 0.000 0.000 0.305 56 T C -1.344 173.375 174.700 0.031 0.000 1.035 56 T CA -0.898 61.219 62.100 0.028 0.000 1.145 56 T CB -0.470 68.417 68.868 0.031 0.000 0.963 56 T HN 0.497 nan 8.240 nan 0.000 0.545 57 P HA 0.370 nan 4.420 nan 0.000 0.275 57 P C -0.212 177.117 177.300 0.048 0.000 1.228 57 P CA -0.264 62.859 63.100 0.037 0.000 0.786 57 P CB 0.813 32.538 31.700 0.042 0.000 0.927 58 T N -2.302 112.275 114.554 0.039 0.000 2.907 58 T HA 0.335 4.685 4.350 0.000 0.000 0.290 58 T C 0.541 175.260 174.700 0.032 0.000 1.066 58 T CA -0.623 61.508 62.100 0.051 0.000 1.012 58 T CB 1.141 70.033 68.868 0.039 0.000 1.184 58 T HN 0.334 nan 8.240 nan 0.000 0.522 59 D N -0.045 120.390 120.400 0.058 0.000 2.363 59 D HA 0.199 4.839 4.640 0.000 0.000 0.226 59 D C 1.353 177.550 176.300 -0.172 0.000 1.020 59 D CA 0.356 54.343 54.000 -0.021 0.000 0.892 59 D CB -0.318 40.589 40.800 0.178 0.000 0.900 59 D HN 0.666 nan 8.370 nan 0.000 0.531 60 A N -0.126 122.628 122.820 -0.110 0.000 2.431 60 A HA 0.150 4.470 4.320 0.000 0.000 0.239 60 A C 0.214 177.732 177.584 -0.110 0.000 1.230 60 A CA -0.467 51.482 52.037 -0.148 0.000 0.928 60 A CB 0.094 19.035 19.000 -0.099 0.000 1.006 60 A HN -0.016 nan 8.150 nan 0.000 0.520 61 D N 0.197 120.549 120.400 -0.078 0.000 2.443 61 D HA 0.302 4.942 4.640 0.000 0.000 0.239 61 D C -0.402 175.855 176.300 -0.071 0.000 1.136 61 D CA 0.736 54.702 54.000 -0.056 0.000 0.879 61 D CB 1.371 42.152 40.800 -0.031 0.000 1.195 61 D HN -0.023 nan 8.370 nan 0.000 0.443 62 V N 4.252 124.132 119.914 -0.057 0.000 2.325 62 V HA 0.153 4.273 4.120 0.000 0.000 0.280 62 V C 0.748 176.823 176.094 -0.032 0.000 1.016 62 V CA -0.657 61.611 62.300 -0.054 0.000 0.818 62 V CB 1.183 32.971 31.823 -0.059 0.000 1.019 62 V HN 0.413 nan 8.190 nan 0.000 0.434 63 N N 2.332 121.017 118.700 -0.026 0.000 2.436 63 N HA 0.054 4.794 4.740 0.000 0.000 0.178 63 N C 0.867 176.375 175.510 -0.004 0.000 1.026 63 N CA 0.842 53.886 53.050 -0.010 0.000 0.880 63 N CB 0.664 39.147 38.487 -0.006 0.000 1.061 63 N HN 0.739 nan 8.380 nan 0.000 0.434 64 T N -1.238 113.311 114.554 -0.008 0.000 2.907 64 T HA 0.713 5.063 4.350 0.000 0.000 0.292 64 T C -0.635 174.059 174.700 -0.011 0.000 1.043 64 T CA -0.783 61.317 62.100 -0.001 0.000 1.003 64 T CB 1.958 70.828 68.868 0.003 0.000 1.084 64 T HN -0.112 nan 8.240 nan 0.000 0.483 65 L N 1.870 123.090 121.223 -0.005 0.000 2.356 65 L HA 0.559 4.899 4.340 0.000 0.000 0.277 65 L C -0.221 176.621 176.870 -0.047 0.000 0.996 65 L CA -0.828 53.997 54.840 -0.024 0.000 0.822 65 L CB 2.426 44.472 42.059 -0.022 0.000 1.256 65 L HN 0.797 nan 8.230 nan 0.000 0.413 66 T N 2.610 117.134 114.554 -0.050 0.000 2.771 66 T HA 0.518 4.868 4.350 0.000 0.000 0.281 66 T C -0.241 174.400 174.700 -0.099 0.000 0.982 66 T CA -0.393 61.666 62.100 -0.068 0.000 0.978 66 T CB 1.740 70.621 68.868 0.021 0.000 0.930 66 T HN 0.164 nan 8.240 nan 0.000 0.447 67 V N 2.748 122.435 119.914 -0.379 0.000 2.448 67 V HA 0.746 4.866 4.120 0.000 0.000 0.295 67 V C 0.587 176.420 176.094 -0.434 0.000 1.025 67 V CA -0.843 61.184 62.300 -0.455 0.000 0.859 67 V CB 1.844 33.232 31.823 -0.726 0.000 0.988 67 V HN 1.016 nan 8.190 nan 0.000 0.431 68 G N 3.381 111.919 108.800 -0.437 0.000 2.422 68 G HA2 0.598 4.558 3.960 0.000 0.000 0.317 68 G HA3 0.598 4.558 3.960 0.000 0.000 0.317 68 G C -1.022 173.567 174.900 -0.518 0.000 1.210 68 G CA -0.400 44.320 45.100 -0.634 0.000 0.930 68 G HN 0.549 nan 8.290 nan 0.000 0.468 69 V N 2.755 122.327 119.914 -0.569 0.000 2.378 69 V HA 0.496 4.617 4.120 0.000 0.000 0.288 69 V C -1.006 174.693 176.094 -0.659 0.000 1.016 69 V CA -0.655 61.447 62.300 -0.331 0.000 0.840 69 V CB 0.814 32.657 31.823 0.033 0.000 0.994 69 V HN 0.599 nan 8.190 nan 0.000 0.431 70 F N 2.695 122.447 119.950 -0.331 0.000 2.434 70 F HA 0.660 5.187 4.527 0.000 0.000 0.355 70 F C 1.011 176.358 175.800 -0.756 0.000 1.115 70 F CA -0.546 57.178 58.000 -0.459 0.000 1.010 70 F CB 1.684 40.542 39.000 -0.237 0.000 1.234 70 F HN 0.588 nan 8.300 nan 0.000 0.439 71 G N 1.138 109.091 108.800 -1.411 0.000 2.544 71 G HA2 0.335 4.295 3.960 0.000 0.000 0.242 71 G HA3 0.335 4.295 3.960 0.000 0.000 0.242 71 G C 1.040 175.581 174.900 -0.598 0.000 1.247 71 G CA -0.350 43.859 45.100 -1.485 0.000 0.840 71 G HN 0.707 nan 8.290 nan 0.000 0.578 72 V N -0.587 119.132 119.914 -0.325 0.000 2.759 72 V HA -0.073 4.047 4.120 0.000 0.000 0.256 72 V C 1.655 177.695 176.094 -0.091 0.000 1.080 72 V CA 1.975 64.186 62.300 -0.148 0.000 1.101 72 V CB -0.428 31.337 31.823 -0.096 0.000 0.698 72 V HN 0.709 nan 8.190 nan 0.000 0.477 73 D N -0.009 120.340 120.400 -0.084 0.000 2.325 73 D HA 0.266 4.906 4.640 0.000 0.000 0.225 73 D C 1.553 177.853 176.300 0.001 0.000 1.096 73 D CA 0.802 54.801 54.000 -0.000 0.000 0.844 73 D CB 0.472 41.324 40.800 0.087 0.000 0.925 73 D HN 0.807 nan 8.370 nan 0.000 0.513 74 G N 0.522 109.276 108.800 -0.077 0.000 2.218 74 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 74 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 74 G C 0.243 175.173 174.900 0.049 0.000 0.994 74 G CA -0.115 44.980 45.100 -0.008 0.000 0.637 74 G HN 0.392 nan 8.290 nan 0.000 0.505 75 W N 1.809 123.123 121.300 0.024 0.000 2.126 75 W HA 0.696 5.356 4.660 0.000 0.000 0.346 75 W C 0.213 176.781 176.519 0.080 0.000 1.279 75 W CA 0.170 57.522 57.345 0.011 0.000 1.259 75 W CB 0.349 29.744 29.460 -0.108 0.000 1.133 75 W HN 0.845 nan 8.180 nan 0.000 0.592 76 S N 0.651 116.597 115.700 0.411 0.000 2.546 76 S HA 0.700 5.170 4.470 0.000 0.000 0.274 76 S C -1.532 173.217 174.600 0.249 0.000 1.121 76 S CA -0.952 57.321 58.200 0.122 0.000 0.887 76 S CB 1.916 65.086 63.200 -0.050 0.000 1.094 76 S HN 0.493 nan 8.310 nan 0.000 0.474 77 V N 2.485 122.448 119.914 0.082 0.000 2.569 77 V HA 0.575 4.695 4.120 0.000 0.000 0.301 77 V C -1.172 174.915 176.094 -0.011 0.000 1.044 77 V CA -0.449 61.913 62.300 0.104 0.000 0.874 77 V CB 1.162 33.083 31.823 0.163 0.000 1.002 77 V HN 0.923 nan 8.190 nan 0.000 0.424 78 I N 6.277 126.881 120.570 0.058 0.000 2.545 78 I HA 0.731 4.901 4.170 0.000 0.000 0.292 78 I C -0.851 175.390 176.117 0.205 0.000 1.040 78 I CA -0.500 60.834 61.300 0.057 0.000 1.068 78 I CB 1.971 40.032 38.000 0.102 0.000 1.251 78 I HN 0.728 nan 8.210 nan 0.000 0.424 79 Y N 1.646 121.965 120.300 0.032 0.000 2.609 79 Y HA 0.854 5.404 4.550 0.000 0.000 0.336 79 Y C -1.083 174.844 175.900 0.045 0.000 1.129 79 Y CA -1.241 56.876 58.100 0.028 0.000 1.040 79 Y CB 1.356 39.815 38.460 -0.001 0.000 1.310 79 Y HN 0.353 nan 8.280 nan 0.000 0.460 80 T N 2.586 117.235 114.554 0.158 0.000 2.881 80 T HA 0.605 4.955 4.350 0.000 0.000 0.290 80 T C -1.094 173.686 174.700 0.133 0.000 1.000 80 T CA -1.005 61.141 62.100 0.076 0.000 0.978 80 T CB 1.380 70.274 68.868 0.044 0.000 0.997 80 T HN 0.628 nan 8.240 nan 0.000 0.443 81 K N 1.494 121.963 120.400 0.114 0.000 2.482 81 K HA 0.474 4.794 4.320 0.000 0.000 0.257 81 K C -1.363 175.275 176.600 0.064 0.000 0.969 81 K CA -1.180 55.171 56.287 0.106 0.000 0.842 81 K CB 1.729 34.318 32.500 0.148 0.000 1.359 81 K HN 0.412 nan 8.250 nan 0.000 0.441 82 D N 1.314 121.745 120.400 0.051 0.000 2.382 82 D HA 0.158 4.798 4.640 0.000 0.000 0.245 82 D C -0.364 175.958 176.300 0.038 0.000 1.120 82 D CA 0.121 54.142 54.000 0.035 0.000 0.890 82 D CB 1.073 41.891 40.800 0.029 0.000 1.201 82 D HN 0.551 nan 8.370 nan 0.000 0.433 83 A N 2.388 125.223 122.820 0.024 0.000 2.409 83 A HA 0.344 4.664 4.320 0.000 0.000 0.267 83 A C 0.348 177.945 177.584 0.022 0.000 1.127 83 A CA -0.227 51.822 52.037 0.021 0.000 0.795 83 A CB 0.119 19.120 19.000 0.002 0.000 1.061 83 A HN 0.424 nan 8.150 nan 0.000 0.502 84 T N 6.113 120.686 114.554 0.031 0.000 2.780 84 T HA 0.472 4.822 4.350 0.000 0.000 0.294 84 T C -2.351 172.359 174.700 0.017 0.000 0.949 84 T CA -0.691 61.426 62.100 0.030 0.000 1.074 84 T CB 0.897 69.794 68.868 0.048 0.000 0.910 84 T HN 0.586 nan 8.240 nan 0.000 0.501 85 P HA 0.232 nan 4.420 nan 0.000 0.278 85 P C -0.573 176.729 177.300 0.003 0.000 1.238 85 P CA -0.573 62.529 63.100 0.002 0.000 0.794 85 P CB 0.827 32.529 31.700 0.003 0.000 0.955 86 N N 0.301 118.997 118.700 -0.007 0.000 2.240 86 N HA 0.152 4.892 4.740 0.000 0.000 0.302 86 N C 0.966 176.470 175.510 -0.010 0.000 1.106 86 N CA -0.473 52.572 53.050 -0.008 0.000 0.778 86 N CB 1.775 40.247 38.487 -0.025 0.000 1.431 86 N HN 0.124 nan 8.380 nan 0.000 0.479 87 S N 0.433 116.130 115.700 -0.005 0.000 2.400 87 S HA -0.190 4.281 4.470 0.000 0.000 0.232 87 S C 0.779 175.373 174.600 -0.009 0.000 1.025 87 S CA 1.393 59.591 58.200 -0.004 0.000 0.993 87 S CB -0.267 62.933 63.200 -0.000 0.000 0.808 87 S HN 0.779 nan 8.310 nan 0.000 0.478 88 D N 0.713 121.104 120.400 -0.016 0.000 2.323 88 D HA 0.240 4.880 4.640 0.000 0.000 0.239 88 D C 1.150 177.435 176.300 -0.024 0.000 1.129 88 D CA 0.497 54.484 54.000 -0.020 0.000 0.865 88 D CB -0.964 39.820 40.800 -0.026 0.000 0.913 88 D HN 0.365 nan 8.370 nan 0.000 0.517 89 G N 0.176 108.962 108.800 -0.023 0.000 2.168 89 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 89 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 89 G C 0.432 175.309 174.900 -0.039 0.000 0.997 89 G CA 0.805 45.889 45.100 -0.026 0.000 0.708 89 G HN 0.814 nan 8.290 nan 0.000 0.520 90 T N -2.606 111.917 114.554 -0.052 0.000 2.944 90 T HA 0.767 5.117 4.350 0.000 0.000 0.284 90 T C -0.193 174.468 174.700 -0.065 0.000 1.010 90 T CA -0.626 61.430 62.100 -0.074 0.000 1.025 90 T CB 2.578 71.374 68.868 -0.120 0.000 1.079 90 T HN 0.326 nan 8.240 nan 0.000 0.516 91 K N 0.937 121.297 120.400 -0.068 0.000 2.385 91 K HA 0.551 4.871 4.320 0.000 0.000 0.248 91 K C -1.320 175.253 176.600 -0.044 0.000 0.955 91 K CA -0.987 55.274 56.287 -0.043 0.000 0.816 91 K CB 1.729 34.211 32.500 -0.030 0.000 1.250 91 K HN 0.643 nan 8.250 nan 0.000 0.434 92 D N 1.103 121.504 120.400 0.001 0.000 2.433 92 D HA 0.371 5.011 4.640 0.000 0.000 0.236 92 D C -0.818 175.537 176.300 0.092 0.000 1.026 92 D CA -0.531 53.503 54.000 0.057 0.000 0.884 92 D CB 2.359 43.236 40.800 0.129 0.000 1.384 92 D HN 0.136 nan 8.370 nan 0.000 0.477 93 V N -0.080 119.918 119.914 0.140 0.000 2.384 93 V HA 0.676 4.796 4.120 0.000 0.000 0.287 93 V C 0.983 177.183 176.094 0.176 0.000 1.020 93 V CA -1.050 61.344 62.300 0.157 0.000 0.850 93 V CB 1.132 33.065 31.823 0.183 0.000 0.987 93 V HN 0.572 nan 8.190 nan 0.000 0.436 94 G N 4.240 113.115 108.800 0.126 0.000 2.667 94 G HA2 0.424 4.384 3.960 0.000 0.000 0.250 94 G HA3 0.424 4.384 3.960 0.000 0.000 0.250 94 G C -2.612 172.302 174.900 0.023 0.000 1.212 94 G CA -1.127 44.022 45.100 0.081 0.000 0.874 94 G HN 0.618 nan 8.290 nan 0.000 0.561 95 P HA 0.114 nan 4.420 nan 0.000 0.264 95 P C -0.453 176.739 177.300 -0.179 0.000 1.183 95 P CA 0.423 63.459 63.100 -0.107 0.000 0.763 95 P CB 0.820 32.449 31.700 -0.118 0.000 0.807 96 Q N 1.483 121.122 119.800 -0.268 0.000 2.372 96 Q HA 0.259 4.599 4.340 0.000 0.000 0.273 96 Q C -0.919 174.861 176.000 -0.366 0.000 1.078 96 Q CA -0.696 54.843 55.803 -0.440 0.000 0.806 96 Q CB 1.450 29.610 28.738 -0.962 0.000 1.332 96 Q HN 0.305 nan 8.270 nan 0.000 0.435 97 E N 2.168 122.159 120.200 -0.347 0.000 2.360 97 E HA 0.424 4.774 4.350 0.000 0.000 0.269 97 E C -0.622 175.739 176.600 -0.400 0.000 1.022 97 E CA -0.158 56.041 56.400 -0.336 0.000 0.887 97 E CB 0.674 30.188 29.700 -0.309 0.000 0.990 97 E HN 0.517 nan 8.360 nan 0.000 0.426 98 V N 1.332 120.983 119.914 -0.437 0.000 3.080 98 V HA 0.524 4.644 4.120 0.000 0.000 0.311 98 V C -1.423 174.189 176.094 -0.804 0.000 1.389 98 V CA -0.997 60.996 62.300 -0.511 0.000 1.049 98 V CB 0.768 32.495 31.823 -0.161 0.000 1.078 98 V HN 0.569 nan 8.190 nan 0.000 0.468 99 Y N 0.360 120.194 120.300 -0.776 0.000 2.496 99 Y HA 0.858 5.408 4.550 0.000 0.000 0.331 99 Y C 0.814 176.396 175.900 -0.531 0.000 1.140 99 Y CA -0.078 57.483 58.100 -0.898 0.000 1.166 99 Y CB 1.466 38.958 38.460 -1.614 0.000 1.249 99 Y HN 1.045 nan 8.280 nan 0.000 0.479 100 A N 0.958 123.699 122.820 -0.131 0.000 2.332 100 A HA 0.711 5.031 4.320 0.000 0.000 0.258 100 A C 0.574 178.252 177.584 0.157 0.000 1.087 100 A CA 0.589 52.633 52.037 0.010 0.000 0.802 100 A CB -0.406 18.591 19.000 -0.006 0.000 1.042 100 A HN 1.408 nan 8.150 nan 0.000 0.489 101 G N -0.343 108.575 108.800 0.196 0.000 2.371 101 G HA2 0.187 4.147 3.960 0.000 0.000 0.663 101 G HA3 0.187 4.147 3.960 0.000 0.000 0.663 101 G C -0.608 174.419 174.900 0.210 0.000 1.311 101 G CA -0.230 45.009 45.100 0.232 0.000 0.985 101 G HN 1.034 nan 8.290 nan 0.000 0.566 102 E N -0.158 120.110 120.200 0.113 0.000 2.360 102 E HA 0.549 4.899 4.350 0.000 0.000 0.269 102 E C 0.358 176.911 176.600 -0.078 0.000 1.022 102 E CA 0.328 56.731 56.400 0.005 0.000 0.887 102 E CB 0.731 30.402 29.700 -0.049 0.000 0.990 102 E HN 1.428 nan 8.360 nan 0.000 0.426 103 A N 4.180 126.907 122.820 -0.155 0.000 2.587 103 A HA 0.448 4.768 4.320 0.000 0.000 0.293 103 A C -1.735 175.668 177.584 -0.301 0.000 1.087 103 A CA -0.688 51.191 52.037 -0.263 0.000 0.692 103 A CB 1.081 19.994 19.000 -0.146 0.000 1.291 103 A HN 0.809 nan 8.150 nan 0.000 0.407 104 H N -0.410 118.622 119.070 -0.063 0.000 2.476 104 H HA 0.583 5.139 4.556 0.000 0.000 0.328 104 H C -0.769 174.553 175.328 -0.009 0.000 1.073 104 H CA -0.444 55.589 56.048 -0.025 0.000 1.229 104 H CB 1.728 31.468 29.762 -0.037 0.000 1.432 104 H HN 0.387 nan 8.280 nan 0.000 0.477 105 V N 4.833 124.798 119.914 0.084 0.000 2.588 105 V HA 0.404 4.524 4.120 0.000 0.000 0.304 105 V C -0.620 175.440 176.094 -0.056 0.000 1.042 105 V CA -0.748 61.542 62.300 -0.017 0.000 0.877 105 V CB 1.879 33.684 31.823 -0.030 0.000 0.996 105 V HN 0.480 nan 8.190 nan 0.000 0.425 106 V N 4.427 124.259 119.914 -0.136 0.000 2.789 106 V HA 0.643 4.763 4.120 0.000 0.000 0.311 106 V C -0.622 175.420 176.094 -0.086 0.000 1.073 106 V CA -0.748 61.490 62.300 -0.104 0.000 0.921 106 V CB 2.243 34.024 31.823 -0.070 0.000 1.009 106 V HN 0.569 nan 8.190 nan 0.000 0.426 107 V N 3.748 123.649 119.914 -0.021 0.000 2.495 107 V HA 0.602 4.722 4.120 0.000 0.000 0.298 107 V C -0.472 175.645 176.094 0.038 0.000 1.031 107 V CA -0.614 61.678 62.300 -0.014 0.000 0.871 107 V CB 2.021 33.808 31.823 -0.060 0.000 0.988 107 V HN 0.630 nan 8.190 nan 0.000 0.432 108 V N 3.687 123.637 119.914 0.061 0.000 2.448 108 V HA 0.761 4.881 4.120 0.000 0.000 0.295 108 V C 0.369 176.451 176.094 -0.021 0.000 1.025 108 V CA -0.568 61.747 62.300 0.024 0.000 0.859 108 V CB 1.748 33.591 31.823 0.032 0.000 0.988 108 V HN 1.005 nan 8.190 nan 0.000 0.431 109 A N 3.988 126.779 122.820 -0.048 0.000 2.309 109 A HA 0.661 4.981 4.320 0.000 0.000 0.298 109 A C 0.759 178.311 177.584 -0.054 0.000 1.165 109 A CA -0.315 51.688 52.037 -0.056 0.000 0.821 109 A CB 0.045 18.997 19.000 -0.079 0.000 1.102 109 A HN 1.032 nan 8.150 nan 0.000 0.500 110 N N -1.053 117.622 118.700 -0.041 0.000 2.776 110 N HA -0.162 4.578 4.740 0.000 0.000 0.249 110 N C 0.167 175.662 175.510 -0.025 0.000 1.111 110 N CA 1.049 54.080 53.050 -0.032 0.000 0.711 110 N CB -1.789 36.671 38.487 -0.044 0.000 1.065 110 N HN 1.233 nan 8.380 nan 0.000 0.556 111 A N -0.088 122.714 122.820 -0.029 0.000 2.520 111 A HA 0.568 4.888 4.320 0.000 0.000 0.245 111 A C 1.114 178.689 177.584 -0.016 0.000 1.072 111 A CA 0.417 52.434 52.037 -0.032 0.000 0.761 111 A CB 0.307 19.277 19.000 -0.051 0.000 1.004 111 A HN 0.600 nan 8.150 nan 0.000 0.499 112 A N 4.445 127.260 122.820 -0.009 0.000 2.507 112 A HA 0.429 4.749 4.320 0.000 0.000 0.235 112 A C -1.059 176.524 177.584 -0.003 0.000 1.070 112 A CA -0.606 51.433 52.037 0.002 0.000 0.768 112 A CB -0.416 18.590 19.000 0.010 0.000 1.011 112 A HN 0.647 nan 8.150 nan 0.000 0.502 113 P HA -0.177 nan 4.420 nan 0.000 0.216 113 P C 1.498 178.799 177.300 0.001 0.000 1.157 113 P CA 1.521 64.625 63.100 0.006 0.000 0.880 113 P CB 0.015 31.722 31.700 0.011 0.000 0.791 114 V N -0.566 119.348 119.914 -0.000 0.000 2.515 114 V HA -0.188 3.932 4.120 0.000 0.000 0.250 114 V C 2.258 178.342 176.094 -0.016 0.000 1.058 114 V CA 1.363 63.661 62.300 -0.004 0.000 1.064 114 V CB -1.038 30.783 31.823 -0.002 0.000 0.675 114 V HN 0.048 nan 8.190 nan 0.000 0.461 115 I N -0.001 120.554 120.570 -0.025 0.000 2.315 115 I HA -0.232 3.938 4.170 0.000 0.000 0.248 115 I C 2.524 178.603 176.117 -0.063 0.000 1.117 115 I CA 1.424 62.692 61.300 -0.053 0.000 1.404 115 I CB -1.374 36.588 38.000 -0.063 0.000 1.071 115 I HN 0.441 nan 8.210 nan 0.000 0.419 116 Q N 0.164 119.942 119.800 -0.036 0.000 2.135 116 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 116 Q C 2.176 178.174 176.000 -0.003 0.000 0.981 116 Q CA 2.161 57.952 55.803 -0.020 0.000 0.856 116 Q CB -0.278 28.460 28.738 0.001 0.000 0.902 116 Q HN 0.479 nan 8.270 nan 0.000 0.425 117 T N 0.713 115.267 114.554 0.000 0.000 2.812 117 T HA -0.100 4.250 4.350 0.000 0.000 0.264 117 T C 1.456 176.162 174.700 0.010 0.000 1.042 117 T CA 1.012 63.120 62.100 0.014 0.000 1.140 117 T CB -0.089 68.787 68.868 0.013 0.000 0.870 117 T HN 0.307 nan 8.240 nan 0.000 0.445 118 E N 0.958 121.149 120.200 -0.015 0.000 2.085 118 E HA -0.095 4.256 4.350 0.000 0.000 0.194 118 E C 2.183 178.760 176.600 -0.037 0.000 0.994 118 E CA 0.955 57.339 56.400 -0.027 0.000 0.801 118 E CB -0.329 29.341 29.700 -0.051 0.000 0.743 118 E HN 0.409 nan 8.360 nan 0.000 0.453 119 L N 0.396 121.564 121.223 -0.092 0.000 2.083 119 L HA -0.159 4.181 4.340 0.000 0.000 0.209 119 L C 2.504 179.450 176.870 0.126 0.000 1.083 119 L CA 0.929 55.685 54.840 -0.140 0.000 0.752 119 L CB -0.390 41.471 42.059 -0.330 0.000 0.899 119 L HN 0.140 nan 8.230 nan 0.000 0.433 120 A N -0.226 122.657 122.820 0.104 0.000 2.119 120 A HA -0.142 4.178 4.320 0.000 0.000 0.217 120 A C 2.132 179.800 177.584 0.140 0.000 1.153 120 A CA 1.166 53.286 52.037 0.139 0.000 0.692 120 A CB -0.229 18.829 19.000 0.097 0.000 0.799 120 A HN 0.337 nan 8.150 nan 0.000 0.458 121 K N -0.008 120.461 120.400 0.116 0.000 2.393 121 K HA 0.324 4.644 4.320 0.000 0.000 0.193 121 K C 0.707 177.397 176.600 0.151 0.000 1.026 121 K CA 0.269 56.622 56.287 0.111 0.000 1.064 121 K CB 0.049 32.589 32.500 0.067 0.000 0.833 121 K HN 0.410 nan 8.250 nan 0.000 0.521 122 A N 1.746 124.698 122.820 0.220 0.000 2.565 122 A HA -0.044 4.276 4.320 0.000 0.000 0.237 122 A C 0.672 178.471 177.584 0.358 0.000 1.053 122 A CA 0.463 52.674 52.037 0.290 0.000 0.755 122 A CB 0.283 19.576 19.000 0.487 0.000 0.980 122 A HN 0.052 nan 8.150 nan 0.000 0.506 123 K N 1.095 121.641 120.400 0.242 0.000 2.358 123 K HA 0.139 4.459 4.320 0.000 0.000 0.200 123 K C -0.260 176.464 176.600 0.207 0.000 1.030 123 K CA 0.559 56.987 56.287 0.236 0.000 1.097 123 K CB 0.312 32.888 32.500 0.127 0.000 0.862 123 K HN 0.967 nan 8.250 nan 0.000 0.534 124 D N -1.516 118.883 120.400 -0.002 0.000 2.694 124 D HA -0.005 4.635 4.640 0.000 0.000 0.260 124 D C 0.535 176.265 176.300 -0.950 0.000 1.250 124 D CA -0.621 53.154 54.000 -0.375 0.000 0.763 124 D CB 0.448 41.144 40.800 -0.173 0.000 1.311 124 D HN -0.197 nan 8.370 nan 0.000 0.420 125 I N 0.803 120.755 120.570 -1.029 0.000 2.315 125 I HA -0.204 3.966 4.170 0.000 0.000 0.248 125 I C 2.076 177.963 176.117 -0.383 0.000 1.117 125 I CA 1.960 62.713 61.300 -0.912 0.000 1.404 125 I CB -0.150 37.523 38.000 -0.545 0.000 1.071 125 I HN 0.559 nan 8.210 nan 0.000 0.419 126 T N 0.302 114.695 114.554 -0.268 0.000 2.708 126 T HA -0.168 4.182 4.350 0.000 0.000 0.266 126 T C 1.620 176.266 174.700 -0.089 0.000 1.037 126 T CA 1.695 63.710 62.100 -0.141 0.000 1.146 126 T CB -0.398 68.402 68.868 -0.113 0.000 0.865 126 T HN 0.384 nan 8.240 nan 0.000 0.435 127 D N 0.387 120.733 120.400 -0.090 0.000 2.149 127 D HA -0.070 4.570 4.640 0.000 0.000 0.198 127 D C 1.769 178.067 176.300 -0.003 0.000 0.990 127 D CA 0.778 54.755 54.000 -0.038 0.000 0.839 127 D CB -0.319 40.471 40.800 -0.016 0.000 0.948 127 D HN 0.320 nan 8.370 nan 0.000 0.460 128 F N 2.126 121.982 119.950 -0.157 0.000 2.051 128 F HA -0.166 4.361 4.527 0.000 0.000 0.296 128 F C 2.329 178.088 175.800 -0.067 0.000 1.122 128 F CA 1.402 59.358 58.000 -0.072 0.000 1.201 128 F CB -0.354 38.606 39.000 -0.066 0.000 0.978 128 F HN -0.084 nan 8.300 nan 0.000 0.472 129 I N -1.972 118.697 120.570 0.164 0.000 2.546 129 I HA -0.080 4.090 4.170 0.000 0.000 0.255 129 I C 1.510 177.605 176.117 -0.037 0.000 1.163 129 I CA 1.229 62.578 61.300 0.082 0.000 1.457 129 I CB -0.665 37.385 38.000 0.084 0.000 1.092 129 I HN 0.071 nan 8.210 nan 0.000 0.434 130 E N 1.686 121.860 120.200 -0.044 0.000 2.482 130 E HA 0.037 4.387 4.350 0.000 0.000 0.196 130 E C 0.404 176.965 176.600 -0.066 0.000 1.047 130 E CA 0.199 56.569 56.400 -0.049 0.000 0.869 130 E CB -0.243 29.437 29.700 -0.033 0.000 0.836 130 E HN 0.472 nan 8.360 nan 0.000 0.520 131 T N 2.212 116.698 114.554 -0.114 0.000 2.891 131 T HA -0.013 4.337 4.350 0.000 0.000 0.296 131 T C 0.320 174.953 174.700 -0.112 0.000 1.025 131 T CA 0.633 62.655 62.100 -0.129 0.000 1.149 131 T CB 0.471 69.201 68.868 -0.230 0.000 1.007 131 T HN -0.064 nan 8.240 nan 0.000 0.528 132 T N 5.201 119.719 114.554 -0.060 0.000 2.794 132 T HA 0.440 4.790 4.350 0.000 0.000 0.296 132 T C 0.746 175.395 174.700 -0.083 0.000 0.949 132 T CA -0.528 61.540 62.100 -0.052 0.000 1.101 132 T CB -0.115 68.793 68.868 0.067 0.000 0.905 132 T HN 0.519 nan 8.240 nan 0.000 0.516 133 I N 1.112 121.594 120.570 -0.147 0.000 2.676 133 I HA 0.637 4.807 4.170 0.000 0.000 0.309 133 I C -0.317 175.825 176.117 0.042 0.000 0.990 133 I CA -1.114 60.138 61.300 -0.079 0.000 1.168 133 I CB 1.461 39.397 38.000 -0.107 0.000 1.343 133 I HN 0.321 nan 8.210 nan 0.000 0.482 134 N N 3.153 121.948 118.700 0.159 0.000 2.342 134 N HA 0.247 4.987 4.740 0.000 0.000 0.293 134 N C 0.370 175.984 175.510 0.172 0.000 1.026 134 N CA -0.584 52.572 53.050 0.178 0.000 0.857 134 N CB 2.811 41.326 38.487 0.047 0.000 1.256 134 N HN 0.672 nan 8.380 nan 0.000 0.484 135 L N 3.199 124.449 121.223 0.046 0.000 2.131 135 L HA -0.146 4.194 4.340 0.000 0.000 0.210 135 L C 2.201 178.936 176.870 -0.225 0.000 1.092 135 L CA 1.830 56.479 54.840 -0.319 0.000 0.759 135 L CB -0.682 41.122 42.059 -0.425 0.000 0.903 135 L HN 0.696 nan 8.230 nan 0.000 0.435 136 S N -1.986 113.497 115.700 -0.361 0.000 2.469 136 S HA -0.141 4.329 4.470 0.000 0.000 0.238 136 S C 1.480 176.040 174.600 -0.068 0.000 0.998 136 S CA 1.017 58.935 58.200 -0.471 0.000 0.957 136 S CB -0.654 62.240 63.200 -0.510 0.000 0.764 136 S HN 0.507 nan 8.310 nan 0.000 0.514 137 D N 1.598 121.992 120.400 -0.010 0.000 2.347 137 D HA 0.031 4.671 4.640 0.000 0.000 0.215 137 D C 0.167 176.519 176.300 0.087 0.000 0.976 137 D CA 0.506 54.535 54.000 0.050 0.000 0.884 137 D CB -0.119 40.710 40.800 0.048 0.000 0.915 137 D HN 0.493 nan 8.370 nan 0.000 0.526 138 E N 1.544 121.807 120.200 0.105 0.000 1.856 138 E HA 0.089 4.439 4.350 0.000 0.000 0.263 138 E C 0.452 177.175 176.600 0.205 0.000 1.137 138 E CA -0.001 56.472 56.400 0.121 0.000 1.007 138 E CB -0.051 29.698 29.700 0.082 0.000 1.117 138 E HN 0.181 nan 8.360 nan 0.000 0.438 139 T N -2.058 112.594 114.554 0.163 0.000 2.932 139 T HA 0.426 4.776 4.350 0.000 0.000 0.289 139 T C 1.363 176.143 174.700 0.134 0.000 1.039 139 T CA -0.851 61.362 62.100 0.188 0.000 1.024 139 T CB 1.076 70.036 68.868 0.154 0.000 1.090 139 T HN 0.215 nan 8.240 nan 0.000 0.496 140 L N 0.499 121.819 121.223 0.161 0.000 2.201 140 L HA -0.051 4.289 4.340 0.000 0.000 0.212 140 L C 2.862 179.774 176.870 0.071 0.000 1.105 140 L CA 1.134 56.040 54.840 0.110 0.000 0.775 140 L CB -1.037 41.104 42.059 0.136 0.000 0.913 140 L HN 0.826 nan 8.230 nan 0.000 0.440 141 T N -0.446 114.153 114.554 0.076 0.000 2.708 141 T HA -0.236 4.115 4.350 0.000 0.000 0.266 141 T C 1.932 176.657 174.700 0.042 0.000 1.037 141 T CA 1.458 63.590 62.100 0.055 0.000 1.146 141 T CB -0.094 68.809 68.868 0.057 0.000 0.865 141 T HN 0.271 nan 8.240 nan 0.000 0.435 142 K N 0.876 121.304 120.400 0.046 0.000 2.147 142 K HA 0.072 4.392 4.320 0.000 0.000 0.205 142 K C 0.817 177.424 176.600 0.011 0.000 1.049 142 K CA 0.921 57.226 56.287 0.030 0.000 0.936 142 K CB -0.296 32.226 32.500 0.036 0.000 0.722 142 K HN 0.448 nan 8.250 nan 0.000 0.446 143 G N 0.435 109.238 108.800 0.006 0.000 2.785 143 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 143 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 143 G C -0.842 174.028 174.900 -0.049 0.000 1.155 143 G CA -0.534 44.549 45.100 -0.029 0.000 0.760 143 G HN 0.170 nan 8.290 nan 0.000 0.624 144 L N 1.876 123.034 121.223 -0.109 0.000 2.397 144 L HA 0.377 4.718 4.340 0.000 0.000 0.271 144 L C 1.653 178.451 176.870 -0.120 0.000 1.148 144 L CA -0.592 54.161 54.840 -0.144 0.000 0.825 144 L CB 0.715 42.597 42.059 -0.294 0.000 1.117 144 L HN 0.762 nan 8.230 nan 0.000 0.456 148 S N 0.780 116.452 115.700 -0.047 0.000 2.681 148 S HA 0.621 5.092 4.470 0.000 0.000 0.270 148 S C 0.181 174.772 174.600 -0.015 0.000 1.209 148 S CA -0.663 57.511 58.200 -0.043 0.000 0.988 148 S CB 0.341 63.505 63.200 -0.060 0.000 1.006 148 S HN 1.110 nan 8.310 nan 0.000 0.558 149 K N -0.190 120.210 120.400 0.000 0.000 2.140 149 K HA 0.459 4.779 4.320 0.000 0.000 0.237 149 K C -0.808 175.795 176.600 0.006 0.000 1.045 149 K CA -0.934 55.365 56.287 0.019 0.000 0.896 149 K CB 0.040 32.569 32.500 0.049 0.000 1.122 149 K HN 0.360 nan 8.250 nan 0.000 0.503 150 V N 2.374 122.292 119.914 0.007 0.000 2.455 150 V HA 0.138 4.258 4.120 0.000 0.000 0.273 150 V C 0.125 176.247 176.094 0.047 0.000 1.045 150 V CA -0.443 61.857 62.300 0.000 0.000 0.976 150 V CB 0.181 31.972 31.823 -0.053 0.000 0.993 150 V HN 0.499 nan 8.190 nan 0.000 0.475 151 L N 4.118 125.374 121.223 0.054 0.000 2.325 151 L HA 0.557 4.897 4.340 0.000 0.000 0.279 151 L C -0.264 176.709 176.870 0.171 0.000 1.054 151 L CA -0.486 54.409 54.840 0.091 0.000 0.804 151 L CB 1.394 43.435 42.059 -0.030 0.000 1.200 151 L HN 0.570 nan 8.230 nan 0.000 0.436 152 D N 2.277 122.790 120.400 0.188 0.000 2.381 152 D HA 0.522 5.162 4.640 0.000 0.000 0.235 152 D C -0.918 175.436 176.300 0.090 0.000 1.068 152 D CA -0.310 53.767 54.000 0.129 0.000 0.832 152 D CB 1.598 42.490 40.800 0.154 0.000 1.101 152 D HN 0.310 nan 8.370 nan 0.000 0.515 153 V N 0.615 120.551 119.914 0.036 0.000 3.078 153 V HA 0.751 4.871 4.120 0.000 0.000 0.311 153 V C -0.418 175.699 176.094 0.037 0.000 1.138 153 V CA -0.798 61.544 62.300 0.069 0.000 1.007 153 V CB 1.938 33.824 31.823 0.104 0.000 1.045 153 V HN 0.449 nan 8.190 nan 0.000 0.432 154 T N 4.267 118.854 114.554 0.056 0.000 2.788 154 T HA 0.615 4.965 4.350 0.000 0.000 0.296 154 T C -0.259 174.483 174.700 0.070 0.000 1.009 154 T CA -0.176 61.958 62.100 0.057 0.000 0.949 154 T CB 0.598 69.493 68.868 0.045 0.000 0.946 154 T HN 0.632 nan 8.240 nan 0.000 0.453 155 L N 3.517 124.795 121.223 0.093 0.000 2.319 155 L HA 0.430 4.770 4.340 0.000 0.000 0.280 155 L C 0.162 177.061 176.870 0.049 0.000 1.099 155 L CA -0.839 54.047 54.840 0.076 0.000 0.828 155 L CB 0.768 42.895 42.059 0.115 0.000 1.150 155 L HN 0.303 nan 8.230 nan 0.000 0.442 156 V N 3.118 123.043 119.914 0.018 0.000 2.509 156 V HA 0.391 4.511 4.120 0.000 0.000 0.284 156 V C 0.755 176.837 176.094 -0.020 0.000 1.047 156 V CA -0.636 61.666 62.300 0.004 0.000 0.952 156 V CB 1.416 33.240 31.823 0.001 0.000 0.988 156 V HN 0.908 nan 8.190 nan 0.000 0.469 157 A N 4.444 127.253 122.820 -0.018 0.000 2.445 157 A HA 0.362 4.682 4.320 0.000 0.000 0.242 157 A C 0.923 178.479 177.584 -0.047 0.000 1.075 157 A CA -0.172 51.843 52.037 -0.037 0.000 0.777 157 A CB -0.275 18.709 19.000 -0.027 0.000 1.013 157 A HN 1.082 nan 8.150 nan 0.000 0.493 158 N N -0.500 118.162 118.700 -0.064 0.000 2.740 158 N HA -0.141 4.599 4.740 0.000 0.000 0.248 158 N C -0.160 175.310 175.510 -0.066 0.000 1.062 158 N CA 1.679 54.690 53.050 -0.064 0.000 0.704 158 N CB -1.391 37.068 38.487 -0.047 0.000 0.968 158 N HN 1.025 nan 8.380 nan 0.000 0.547 159 T N -1.704 112.798 114.554 -0.086 0.000 2.775 159 T HA 0.290 4.640 4.350 0.000 0.000 0.320 159 T C -1.044 173.567 174.700 -0.148 0.000 1.597 159 T CA -0.306 61.737 62.100 -0.094 0.000 1.022 159 T CB 1.227 70.056 68.868 -0.065 0.000 1.485 159 T HN -0.008 nan 8.240 nan 0.000 0.494 160 T N 4.153 118.590 114.554 -0.195 0.000 2.737 160 T HA 0.325 4.675 4.350 0.000 0.000 0.296 160 T C 0.119 174.543 174.700 -0.461 0.000 0.922 160 T CA -0.329 61.553 62.100 -0.363 0.000 1.079 160 T CB -0.268 68.328 68.868 -0.453 0.000 0.892 160 T HN 0.403 nan 8.240 nan 0.000 0.514 161 N N 3.074 121.542 118.700 -0.387 0.000 2.455 161 N HA 0.252 4.992 4.740 0.000 0.000 0.280 161 N C -1.082 174.202 175.510 -0.377 0.000 1.055 161 N CA -0.261 52.628 53.050 -0.268 0.000 0.961 161 N CB 1.178 39.607 38.487 -0.096 0.000 1.121 161 N HN 0.482 nan 8.380 nan 0.000 0.476 162 Y N 1.217 121.498 120.300 -0.032 0.000 2.377 162 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 162 Y C 0.391 176.386 175.900 0.158 0.000 1.011 162 Y CA -0.619 57.465 58.100 -0.027 0.000 1.093 162 Y CB 1.513 39.864 38.460 -0.182 0.000 1.201 162 Y HN 0.260 nan 8.280 nan 0.000 0.455 163 I N 2.176 122.995 120.570 0.416 0.000 2.411 163 I HA 0.468 4.638 4.170 0.000 0.000 0.284 163 I C 0.491 176.830 176.117 0.370 0.000 1.012 163 I CA -0.437 61.065 61.300 0.335 0.000 1.119 163 I CB 1.581 39.657 38.000 0.126 0.000 1.261 163 I HN 0.903 nan 8.210 nan 0.000 0.448 164 G N 4.114 113.156 108.800 0.404 0.000 2.144 164 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 164 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 164 G C 0.107 175.060 174.900 0.089 0.000 0.988 164 G CA -0.246 44.999 45.100 0.241 0.000 0.659 164 G HN 0.601 nan 8.290 nan 0.000 0.522 165 Y N 0.617 120.980 120.300 0.105 0.000 2.458 165 Y HA 0.498 5.047 4.550 -0.000 0.000 0.256 165 Y C 1.086 176.974 175.900 -0.021 0.000 1.159 165 Y CA 0.391 58.492 58.100 0.001 0.000 1.261 165 Y CB 0.803 39.189 38.460 -0.124 0.000 1.119 165 Y HN 0.274 nan 8.280 nan 0.000 0.524 166 D N -1.341 119.147 120.400 0.147 0.000 2.639 166 D HA 0.093 4.733 4.640 0.000 0.000 0.271 166 D C -1.016 175.314 176.300 0.050 0.000 1.254 166 D CA -0.423 53.621 54.000 0.073 0.000 0.810 166 D CB 1.182 42.018 40.800 0.060 0.000 1.351 166 D HN 0.038 nan 8.370 nan 0.000 0.427 167 D N 0.088 120.498 120.400 0.017 0.000 2.395 167 D HA 0.207 4.847 4.640 0.000 0.000 0.226 167 D C -0.050 176.235 176.300 -0.025 0.000 1.146 167 D CA -0.032 53.961 54.000 -0.011 0.000 0.830 167 D CB 0.262 41.056 40.800 -0.010 0.000 0.958 167 D HN 0.332 nan 8.370 nan 0.000 0.501 168 E N -0.607 119.587 120.200 -0.011 0.000 2.390 168 E HA 0.342 4.692 4.350 0.000 0.000 0.280 168 E C -1.375 175.230 176.600 0.007 0.000 0.992 168 E CA -0.918 55.474 56.400 -0.014 0.000 0.790 168 E CB 2.350 32.048 29.700 -0.004 0.000 1.248 168 E HN -0.143 nan 8.360 nan 0.000 0.447 169 V N 2.140 122.057 119.914 0.005 0.000 2.686 169 V HA 0.705 4.825 4.120 0.000 0.000 0.295 169 V C 0.750 176.865 176.094 0.035 0.000 1.055 169 V CA 1.180 63.499 62.300 0.031 0.000 1.050 169 V CB 0.720 32.558 31.823 0.025 0.000 0.984 169 V HN 0.854 nan 8.190 nan 0.000 0.482 170 G N 3.673 112.504 108.800 0.051 0.000 2.356 170 G HA2 0.138 4.098 3.960 0.000 0.000 0.300 170 G HA3 0.138 4.098 3.960 0.000 0.000 0.300 170 G C -1.742 173.190 174.900 0.054 0.000 1.331 170 G CA -0.980 44.146 45.100 0.043 0.000 0.905 170 G HN 0.516 nan 8.290 nan 0.000 0.587 171 D N 0.659 121.084 120.400 0.042 0.000 2.383 171 D HA 0.525 5.165 4.640 0.000 0.000 0.252 171 D C 0.863 177.186 176.300 0.038 0.000 1.166 171 D CA 0.651 54.679 54.000 0.047 0.000 0.879 171 D CB 1.156 41.976 40.800 0.033 0.000 1.164 171 D HN 0.769 nan 8.370 nan 0.000 0.462 172 I N -2.114 118.483 120.570 0.045 0.000 3.174 172 I HA 0.624 4.794 4.170 0.000 0.000 0.313 172 I C -0.749 175.360 176.117 -0.015 0.000 1.155 172 I CA -0.769 60.527 61.300 -0.007 0.000 0.977 172 I CB 2.633 40.597 38.000 -0.061 0.000 1.248 172 I HN -0.035 nan 8.210 nan 0.000 0.453 173 T N 2.404 116.921 114.554 -0.060 0.000 2.848 173 T HA 0.627 4.977 4.350 0.000 0.000 0.285 173 T C -0.892 173.733 174.700 -0.126 0.000 0.995 173 T CA -0.439 61.629 62.100 -0.054 0.000 0.970 173 T CB 1.902 70.762 68.868 -0.013 0.000 0.976 173 T HN 0.450 nan 8.240 nan 0.000 0.441 174 V N 4.638 124.459 119.914 -0.155 0.000 2.443 174 V HA 0.438 4.558 4.120 0.000 0.000 0.293 174 V C 0.121 176.195 176.094 -0.032 0.000 1.021 174 V CA -1.205 60.995 62.300 -0.167 0.000 0.848 174 V CB 1.421 32.962 31.823 -0.470 0.000 0.998 174 V HN 0.958 nan 8.190 nan 0.000 0.424 175 K N 3.927 124.323 120.400 -0.007 0.000 3.156 175 K HA -0.248 4.072 4.320 0.000 0.000 0.266 175 K C 0.227 176.836 176.600 0.016 0.000 0.966 175 K CA 0.869 57.165 56.287 0.015 0.000 0.719 175 K CB -1.145 31.375 32.500 0.032 0.000 1.333 175 K HN 1.028 nan 8.250 nan 0.000 0.468 176 D N -1.966 118.439 120.400 0.009 0.000 2.978 176 D HA -0.219 4.421 4.640 0.000 0.000 0.205 176 D C 0.059 176.371 176.300 0.020 0.000 1.093 176 D CA 1.419 55.425 54.000 0.011 0.000 1.006 176 D CB -0.735 40.069 40.800 0.008 0.000 1.116 176 D HN 0.333 nan 8.370 nan 0.000 0.419 177 I N 2.342 122.935 120.570 0.038 0.000 2.291 177 I HA 0.122 4.292 4.170 0.000 0.000 0.292 177 I C 1.295 177.474 176.117 0.103 0.000 1.064 177 I CA -0.241 61.095 61.300 0.060 0.000 1.269 177 I CB 0.717 38.767 38.000 0.084 0.000 1.418 177 I HN -0.029 nan 8.210 nan 0.000 0.485 178 S N 4.889 120.630 115.700 0.069 0.000 2.601 178 S HA 0.879 5.349 4.470 0.000 0.000 0.271 178 S C 0.200 174.869 174.600 0.115 0.000 1.305 178 S CA 0.155 58.407 58.200 0.086 0.000 1.022 178 S CB 2.236 65.460 63.200 0.041 0.000 0.940 178 S HN 0.916 nan 8.310 nan 0.000 0.525 179 G N 1.247 110.150 108.800 0.172 0.000 2.562 179 G HA2 0.466 4.426 3.960 0.000 0.000 0.190 179 G HA3 0.466 4.426 3.960 0.000 0.000 0.190 179 G C -1.735 173.255 174.900 0.151 0.000 1.196 179 G CA -0.739 44.431 45.100 0.116 0.000 0.986 179 G HN 0.844 nan 8.290 nan 0.000 0.512 180 K N 0.556 121.051 120.400 0.158 0.000 2.553 180 K HA 0.448 4.768 4.320 0.000 0.000 0.250 180 K C -1.509 175.215 176.600 0.207 0.000 0.953 180 K CA -0.579 55.795 56.287 0.145 0.000 0.800 180 K CB 2.384 34.924 32.500 0.068 0.000 1.243 180 K HN 0.448 nan 8.250 nan 0.000 0.435 181 E N 2.825 123.150 120.200 0.207 0.000 2.257 181 E HA 0.059 4.409 4.350 0.000 0.000 0.278 181 E C 0.260 176.957 176.600 0.161 0.000 1.049 181 E CA -0.091 56.440 56.400 0.218 0.000 0.876 181 E CB 1.056 30.861 29.700 0.176 0.000 1.035 181 E HN 0.392 nan 8.360 nan 0.000 0.419 182 V N 2.881 122.905 119.914 0.184 0.000 3.605 182 V HA 0.226 4.346 4.120 0.000 0.000 0.284 182 V C 0.989 177.203 176.094 0.200 0.000 1.386 182 V CA 0.429 62.820 62.300 0.151 0.000 1.053 182 V CB -0.703 31.192 31.823 0.121 0.000 0.857 182 V HN 0.750 nan 8.190 nan 0.000 0.436 183 Y N 2.234 122.587 120.300 0.089 0.000 2.569 183 Y HA 0.591 5.141 4.550 -0.000 0.000 0.278 183 Y C 1.901 177.842 175.900 0.068 0.000 1.130 183 Y CA 1.023 59.169 58.100 0.077 0.000 1.280 183 Y CB 0.436 38.949 38.460 0.087 0.000 1.379 183 Y HN 0.373 nan 8.280 nan 0.000 0.508 184 G N 0.528 109.301 108.800 -0.045 0.000 2.136 184 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 184 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 184 G C 0.421 175.159 174.900 -0.270 0.000 0.989 184 G CA 0.313 45.336 45.100 -0.129 0.000 0.682 184 G HN 1.213 nan 8.290 nan 0.000 0.522 185 A N -0.255 122.258 122.820 -0.511 0.000 2.749 185 A HA 0.803 5.123 4.320 0.000 0.000 0.299 185 A C 1.598 179.154 177.584 -0.046 0.000 1.105 185 A CA 1.197 53.036 52.037 -0.330 0.000 0.987 185 A CB -0.212 18.490 19.000 -0.496 0.000 1.180 185 A HN 2.477 nan 8.150 nan 0.000 0.528 186 G N 0.624 109.448 108.800 0.041 0.000 2.782 186 G HA2 -0.100 3.860 3.960 0.000 0.000 0.228 186 G HA3 -0.100 3.860 3.960 0.000 0.000 0.228 186 G C -2.923 172.076 174.900 0.166 0.000 1.372 186 G CA -0.503 44.647 45.100 0.084 0.000 0.862 186 G HN 0.378 nan 8.290 nan 0.000 0.547 187 P HA 0.336 nan 4.420 nan 0.000 0.267 187 P C 0.456 177.798 177.300 0.069 0.000 1.200 187 P CA -0.160 62.956 63.100 0.027 0.000 0.772 187 P CB 0.588 32.260 31.700 -0.047 0.000 0.855 188 V N 5.084 124.999 119.914 0.001 0.000 2.479 188 V HA 0.098 4.218 4.120 0.000 0.000 0.281 188 V C -1.703 174.373 176.094 -0.030 0.000 1.031 188 V CA -1.158 61.113 62.300 -0.047 0.000 1.038 188 V CB -0.085 31.636 31.823 -0.170 0.000 0.981 188 V HN 0.576 nan 8.190 nan 0.000 0.478 189 P HA 0.350 nan 4.420 nan 0.000 0.275 189 P C -0.801 176.463 177.300 -0.059 0.000 1.228 189 P CA -0.200 62.888 63.100 -0.020 0.000 0.786 189 P CB 0.831 32.543 31.700 0.020 0.000 0.927 190 L N 2.033 123.196 121.223 -0.100 0.000 2.346 190 L HA 0.588 4.928 4.340 0.000 0.000 0.274 190 L C -0.297 176.441 176.870 -0.220 0.000 1.007 190 L CA -1.224 53.532 54.840 -0.140 0.000 0.818 190 L CB 2.170 44.145 42.059 -0.140 0.000 1.284 190 L HN 0.053 nan 8.230 nan 0.000 0.424 191 V N 2.245 121.997 119.914 -0.270 0.000 2.495 191 V HA 0.422 4.542 4.120 0.000 0.000 0.298 191 V C 0.175 176.021 176.094 -0.414 0.000 1.031 191 V CA -0.834 61.195 62.300 -0.451 0.000 0.871 191 V CB 1.792 33.269 31.823 -0.577 0.000 0.988 191 V HN 0.695 nan 8.190 nan 0.000 0.432 192 R N 2.061 122.265 120.500 -0.494 0.000 2.698 192 R HA 0.077 4.417 4.340 0.000 0.000 0.266 192 R C -0.078 176.069 176.300 -0.255 0.000 1.026 192 R CA -0.123 55.735 56.100 -0.403 0.000 1.102 192 R CB 0.479 30.431 30.300 -0.579 0.000 0.978 192 R HN 0.643 nan 8.270 nan 0.000 0.436 193 D N 0.552 120.872 120.400 -0.133 0.000 2.339 193 D HA 0.028 4.668 4.640 0.000 0.000 0.217 193 D C 0.272 176.671 176.300 0.165 0.000 1.050 193 D CA 0.436 54.422 54.000 -0.025 0.000 0.856 193 D CB 0.400 41.172 40.800 -0.046 0.000 0.922 193 D HN 0.290 nan 8.370 nan 0.000 0.518 194 V N -2.415 117.598 119.914 0.165 0.000 3.019 194 V HA 0.927 5.047 4.120 0.000 0.000 0.317 194 V C -0.146 176.216 176.094 0.446 0.000 1.094 194 V CA -1.353 61.136 62.300 0.316 0.000 1.000 194 V CB 1.730 33.685 31.823 0.221 0.000 1.060 194 V HN -0.069 nan 8.190 nan 0.000 0.443 195 A N 1.168 124.291 122.820 0.506 0.000 2.330 195 A HA 0.872 5.192 4.320 0.000 0.000 0.329 195 A C -0.095 177.775 177.584 0.478 0.000 1.135 195 A CA -0.282 52.103 52.037 0.580 0.000 0.817 195 A CB 1.702 21.020 19.000 0.531 0.000 1.269 195 A HN 1.498 nan 8.150 nan 0.000 0.469 196 S N 0.522 116.353 115.700 0.217 0.000 2.449 196 S HA 0.701 5.171 4.470 0.000 0.000 0.310 196 S C -0.864 173.826 174.600 0.149 0.000 1.096 196 S CA -0.476 57.748 58.200 0.041 0.000 1.095 196 S CB -0.006 62.827 63.200 -0.612 0.000 1.007 196 S HN 0.478 nan 8.310 nan 0.000 0.474 197 I N 3.721 124.389 120.570 0.162 0.000 2.436 197 I HA 0.717 4.887 4.170 0.000 0.000 0.289 197 I C -0.136 176.100 176.117 0.198 0.000 1.010 197 I CA -0.663 60.752 61.300 0.192 0.000 1.098 197 I CB 1.867 39.955 38.000 0.146 0.000 1.266 197 I HN 0.774 nan 8.210 nan 0.000 0.434 198 A N 5.615 128.525 122.820 0.151 0.000 2.515 198 A HA 0.728 5.048 4.320 0.000 0.000 0.298 198 A C -1.530 176.128 177.584 0.123 0.000 1.059 198 A CA -0.563 51.546 52.037 0.120 0.000 0.698 198 A CB 1.762 20.761 19.000 -0.002 0.000 1.289 198 A HN 0.614 nan 8.150 nan 0.000 0.404 199 L N 2.358 123.665 121.223 0.140 0.000 2.283 199 L HA 0.604 4.944 4.340 0.000 0.000 0.287 199 L C 1.069 177.975 176.870 0.059 0.000 1.073 199 L CA 0.703 55.602 54.840 0.099 0.000 0.822 199 L CB 0.936 43.066 42.059 0.118 0.000 1.186 199 L HN 0.908 nan 8.230 nan 0.000 0.436 200 A N 3.769 126.611 122.820 0.037 0.000 1.984 200 A HA 0.601 4.922 4.320 0.000 0.000 0.214 200 A C 0.939 178.533 177.584 0.017 0.000 1.173 200 A CA 0.875 52.925 52.037 0.021 0.000 0.673 200 A CB -0.348 18.658 19.000 0.010 0.000 0.830 200 A HN 0.833 nan 8.150 nan 0.000 0.453 201 G N -2.851 105.957 108.800 0.013 0.000 2.632 201 G HA2 0.615 4.575 3.960 0.000 0.000 0.292 201 G HA3 0.615 4.575 3.960 0.000 0.000 0.292 201 G C -1.313 173.587 174.900 -0.000 0.000 1.465 201 G CA 0.161 45.267 45.100 0.009 0.000 0.824 201 G HN 1.170 nan 8.290 nan 0.000 0.509 202 A N 1.141 123.969 122.820 0.013 0.000 2.768 202 A HA 0.679 4.999 4.320 0.000 0.000 0.299 202 A C -0.733 176.871 177.584 0.035 0.000 1.171 202 A CA -0.270 51.763 52.037 -0.008 0.000 0.759 202 A CB 0.656 19.691 19.000 0.057 0.000 1.267 202 A HN 0.991 nan 8.150 nan 0.000 0.421 203 D N 0.882 121.269 120.400 -0.021 0.000 2.689 203 D HA 0.714 5.354 4.640 0.000 0.000 0.255 203 D C 0.148 176.431 176.300 -0.029 0.000 1.113 203 D CA -0.639 53.374 54.000 0.022 0.000 1.115 203 D CB 0.617 41.434 40.800 0.029 0.000 1.334 203 D HN 0.579 nan 8.370 nan 0.000 0.621 204 I N -3.723 116.868 120.570 0.035 0.000 2.707 204 I HA 0.908 5.078 4.170 0.000 0.000 0.309 204 I C 0.232 176.377 176.117 0.047 0.000 1.001 204 I CA -0.934 60.404 61.300 0.063 0.000 1.129 204 I CB 1.956 40.049 38.000 0.154 0.000 1.308 204 I HN 0.515 nan 8.210 nan 0.000 0.466 205 G N 2.187 111.024 108.800 0.061 0.000 2.687 205 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 205 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 205 G C -1.724 173.221 174.900 0.076 0.000 1.420 205 G CA -0.868 44.260 45.100 0.047 0.000 0.796 205 G HN 0.617 nan 8.290 nan 0.000 0.485 206 N N 1.024 119.748 118.700 0.039 0.000 2.417 206 N HA 0.587 5.327 4.740 0.000 0.000 0.300 206 N C -2.356 173.131 175.510 -0.037 0.000 1.102 206 N CA -0.901 52.156 53.050 0.012 0.000 0.886 206 N CB 1.871 40.350 38.487 -0.013 0.000 1.203 206 N HN 0.353 nan 8.380 nan 0.000 0.496 207 P HA 0.233 nan 4.420 nan 0.000 0.277 207 P C 0.597 177.830 177.300 -0.112 0.000 1.240 207 P CA -0.093 62.945 63.100 -0.102 0.000 0.798 207 P CB 0.621 32.235 31.700 -0.143 0.000 0.979 208 E N 1.337 121.493 120.200 -0.074 0.000 2.051 208 E HA -0.253 4.097 4.350 0.000 0.000 0.192 208 E C 2.112 178.665 176.600 -0.078 0.000 0.991 208 E CA 2.278 58.640 56.400 -0.063 0.000 0.799 208 E CB -2.041 27.635 29.700 -0.041 0.000 0.748 208 E HN 0.678 nan 8.360 nan 0.000 0.449 209 N N 0.010 118.662 118.700 -0.080 0.000 2.112 209 N HA -0.065 4.675 4.740 0.000 0.000 0.200 209 N C 2.011 177.453 175.510 -0.113 0.000 1.011 209 N CA 3.814 56.814 53.050 -0.082 0.000 0.891 209 N CB -0.896 37.545 38.487 -0.076 0.000 1.060 209 N HN 1.972 nan 8.380 nan 0.000 0.478 210 A N -3.493 119.200 122.820 -0.211 0.000 2.969 210 A HA -0.079 4.241 4.320 0.000 0.000 0.252 210 A C 1.594 179.078 177.584 -0.167 0.000 1.377 210 A CA 1.840 53.741 52.037 -0.226 0.000 0.859 210 A CB -2.875 16.053 19.000 -0.119 0.000 1.077 210 A HN 2.128 nan 8.150 nan 0.000 0.671 211 N N -1.184 117.425 118.700 -0.152 0.000 2.513 211 N HA 0.299 5.039 4.740 0.000 0.000 0.187 211 N C 0.498 176.098 175.510 0.151 0.000 1.056 211 N CA 2.334 55.404 53.050 0.033 0.000 0.907 211 N CB -0.410 38.171 38.487 0.157 0.000 0.954 211 N HN 2.170 nan 8.380 nan 0.000 0.445 212 Y N -4.694 115.658 120.300 0.087 0.000 2.702 212 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 212 Y C -1.433 174.542 175.900 0.125 0.000 1.203 212 Y CA -1.769 56.414 58.100 0.137 0.000 1.072 212 Y CB 0.527 39.126 38.460 0.231 0.000 1.327 212 Y HN 0.006 nan 8.280 nan 0.000 0.456 213 E N 1.252 121.658 120.200 0.343 0.000 2.191 213 E HA 0.531 4.881 4.350 0.000 0.000 0.278 213 E C -0.913 175.918 176.600 0.385 0.000 0.972 213 E CA -1.007 55.547 56.400 0.257 0.000 0.804 213 E CB 1.715 31.503 29.700 0.146 0.000 1.110 213 E HN 0.613 nan 8.360 nan 0.000 0.394 214 S N 2.689 118.594 115.700 0.340 0.000 2.549 214 S HA 0.104 4.574 4.470 0.000 0.000 0.279 214 S C 0.746 175.405 174.600 0.099 0.000 1.321 214 S CA -0.401 57.958 58.200 0.265 0.000 1.054 214 S CB 0.826 64.234 63.200 0.346 0.000 0.899 214 S HN 0.412 nan 8.310 nan 0.000 0.497 215 K N 0.949 121.334 120.400 -0.026 0.000 2.367 215 K HA 0.207 4.527 4.320 0.000 0.000 0.198 215 K C 0.441 177.031 176.600 -0.017 0.000 1.132 215 K CA 0.467 56.740 56.287 -0.023 0.000 0.941 215 K CB 0.362 32.829 32.500 -0.055 0.000 1.052 215 K HN 0.767 nan 8.250 nan 0.000 0.507 216 S N -0.641 115.032 115.700 -0.046 0.000 2.578 216 S HA 0.592 5.062 4.470 0.000 0.000 0.272 216 S C -1.589 173.100 174.600 0.148 0.000 1.145 216 S CA -0.984 57.240 58.200 0.040 0.000 0.835 216 S CB 1.379 64.584 63.200 0.008 0.000 1.104 216 S HN 0.056 nan 8.310 nan 0.000 0.458 217 F N 1.412 121.386 119.950 0.041 0.000 2.573 217 F HA 0.687 5.214 4.527 0.000 0.000 0.316 217 F C -1.692 174.141 175.800 0.054 0.000 1.148 217 F CA -0.602 57.453 58.000 0.091 0.000 0.940 217 F CB 1.771 40.840 39.000 0.115 0.000 1.214 217 F HN 0.602 nan 8.300 nan 0.000 0.448 218 V N 7.275 126.849 119.914 -0.567 0.000 2.347 218 V HA 0.319 4.439 4.120 0.000 0.000 0.280 218 V C -0.332 175.300 176.094 -0.771 0.000 1.021 218 V CA -0.797 61.229 62.300 -0.456 0.000 0.847 218 V CB 1.182 32.879 31.823 -0.210 0.000 0.990 218 V HN 0.714 nan 8.190 nan 0.000 0.444 219 L N 5.976 126.867 121.223 -0.554 0.000 2.410 219 L HA 0.276 4.616 4.340 0.000 0.000 0.273 219 L C 1.009 177.818 176.870 -0.102 0.000 1.144 219 L CA 0.993 55.611 54.840 -0.369 0.000 0.863 219 L CB 0.428 42.321 42.059 -0.278 0.000 1.140 219 L HN 0.605 nan 8.230 nan 0.000 0.463 220 K N 2.407 122.776 120.400 -0.051 0.000 2.367 220 K HA 0.220 4.540 4.320 0.000 0.000 0.198 220 K C -0.224 176.439 176.600 0.105 0.000 1.132 220 K CA 0.142 56.451 56.287 0.035 0.000 0.941 220 K CB 0.740 33.231 32.500 -0.015 0.000 1.052 220 K HN 0.631 nan 8.250 nan 0.000 0.507 221 E N 0.138 120.417 120.200 0.131 0.000 2.372 221 E HA 0.295 4.646 4.350 0.000 0.000 0.279 221 E C -1.943 174.820 176.600 0.271 0.000 0.946 221 E CA -0.650 55.867 56.400 0.196 0.000 0.769 221 E CB 2.168 31.982 29.700 0.190 0.000 1.230 221 E HN -0.197 nan 8.360 nan 0.000 0.442 222 V N 4.170 124.274 119.914 0.316 0.000 2.656 222 V HA 0.781 4.901 4.120 0.000 0.000 0.307 222 V C -0.842 175.477 176.094 0.375 0.000 1.051 222 V CA -0.668 61.835 62.300 0.338 0.000 0.893 222 V CB 1.027 33.063 31.823 0.354 0.000 0.999 222 V HN 0.651 nan 8.190 nan 0.000 0.426 223 F N 3.890 123.844 119.950 0.007 0.000 2.662 223 F HA 0.851 5.378 4.527 0.000 0.000 0.312 223 F C -1.687 173.967 175.800 -0.243 0.000 1.113 223 F CA -1.313 56.581 58.000 -0.177 0.000 0.951 223 F CB 1.379 40.385 39.000 0.010 0.000 1.344 223 F HN 0.209 nan 8.300 nan 0.000 0.462 224 I N 2.359 122.755 120.570 -0.290 0.000 2.493 224 I HA 0.764 4.934 4.170 0.000 0.000 0.298 224 I C -0.143 175.962 176.117 -0.019 0.000 0.998 224 I CA -1.037 60.097 61.300 -0.276 0.000 1.137 224 I CB 1.045 38.868 38.000 -0.296 0.000 1.310 224 I HN 0.992 nan 8.210 nan 0.000 0.445 225 A N 3.274 126.065 122.820 -0.049 0.000 2.413 225 A HA 0.682 5.002 4.320 0.000 0.000 0.307 225 A C 0.317 177.891 177.584 -0.017 0.000 1.087 225 A CA -0.492 51.583 52.037 0.063 0.000 0.750 225 A CB 1.134 20.196 19.000 0.103 0.000 1.296 225 A HN 0.788 nan 8.150 nan 0.000 0.423 226 S N -1.080 114.598 115.700 -0.037 0.000 3.614 226 S HA -0.155 4.315 4.470 0.000 0.000 0.360 226 S C 0.418 175.072 174.600 0.089 0.000 1.023 226 S CA 0.644 58.766 58.200 -0.130 0.000 1.114 226 S CB -1.931 61.031 63.200 -0.396 0.000 0.907 226 S HN 2.096 nan 8.310 nan 0.000 0.470 227 A N 1.239 124.163 122.820 0.173 0.000 2.354 227 A HA 0.407 4.727 4.320 0.000 0.000 0.281 227 A C 0.547 178.285 177.584 0.257 0.000 1.174 227 A CA -0.207 51.936 52.037 0.176 0.000 0.828 227 A CB 0.326 19.417 19.000 0.152 0.000 1.099 227 A HN 0.451 nan 8.150 nan 0.000 0.516 228 K N 2.016 122.519 120.400 0.172 0.000 2.447 228 K HA 0.144 4.464 4.320 0.000 0.000 0.281 228 K C 1.164 177.880 176.600 0.195 0.000 1.031 228 K CA 0.616 56.950 56.287 0.077 0.000 1.019 228 K CB 0.713 33.137 32.500 -0.128 0.000 0.918 228 K HN 0.789 nan 8.250 nan 0.000 0.476 229 G N 2.027 110.950 108.800 0.206 0.000 3.088 229 G HA2 0.132 4.092 3.960 0.000 0.000 0.217 229 G HA3 0.132 4.092 3.960 0.000 0.000 0.217 229 G C 0.101 175.144 174.900 0.238 0.000 1.159 229 G CA -0.068 45.121 45.100 0.148 0.000 0.760 229 G HN 0.433 nan 8.290 nan 0.000 0.550 230 V N -2.953 117.084 119.914 0.204 0.000 2.962 230 V HA 0.917 5.037 4.120 0.000 0.000 0.313 230 V C -0.704 175.268 176.094 -0.203 0.000 1.099 230 V CA -1.003 61.262 62.300 -0.058 0.000 0.971 230 V CB 1.722 33.197 31.823 -0.580 0.000 1.028 230 V HN 0.111 nan 8.190 nan 0.000 0.430 231 S N 1.420 116.822 115.700 -0.496 0.000 2.547 231 S HA 0.646 5.116 4.470 0.000 0.000 0.270 231 S C -0.398 173.976 174.600 -0.377 0.000 1.150 231 S CA -0.321 57.550 58.200 -0.547 0.000 0.850 231 S CB 2.117 64.685 63.200 -1.053 0.000 1.118 231 S HN 1.203 nan 8.310 nan 0.000 0.461 232 S N 1.357 116.913 115.700 -0.240 0.000 2.579 232 S HA 0.157 4.627 4.470 0.000 0.000 0.275 232 S C 1.245 175.723 174.600 -0.203 0.000 1.345 232 S CA -0.194 57.905 58.200 -0.167 0.000 1.031 232 S CB 1.432 64.576 63.200 -0.095 0.000 0.892 232 S HN 0.720 nan 8.310 nan 0.000 0.529 233 V N 1.287 121.099 119.914 -0.170 0.000 2.591 233 V HA 0.307 4.427 4.120 0.000 0.000 0.249 233 V C 0.558 176.590 176.094 -0.103 0.000 1.053 233 V CA 1.855 64.057 62.300 -0.164 0.000 1.068 233 V CB -0.202 31.504 31.823 -0.195 0.000 0.689 233 V HN 0.915 nan 8.190 nan 0.000 0.462 234 A N -0.784 121.999 122.820 -0.062 0.000 2.609 234 A HA 0.757 5.077 4.320 0.000 0.000 0.291 234 A C -0.470 177.110 177.584 -0.007 0.000 1.096 234 A CA 0.092 52.120 52.037 -0.015 0.000 0.684 234 A CB 1.627 20.659 19.000 0.053 0.000 1.282 234 A HN 0.526 nan 8.150 nan 0.000 0.412 235 S N -0.573 115.129 115.700 0.005 0.000 2.607 235 S HA 0.599 5.069 4.470 0.000 0.000 0.303 235 S C 0.668 175.275 174.600 0.012 0.000 1.086 235 S CA 0.249 58.456 58.200 0.012 0.000 0.995 235 S CB 1.330 64.550 63.200 0.033 0.000 1.084 235 S HN 0.702 nan 8.310 nan 0.000 0.507 236 T N 1.390 115.944 114.554 0.000 0.000 2.708 236 T HA -0.009 4.342 4.350 0.000 0.000 0.266 236 T C 0.474 175.181 174.700 0.011 0.000 1.037 236 T CA 1.393 63.484 62.100 -0.015 0.000 1.146 236 T CB -0.308 68.539 68.868 -0.035 0.000 0.865 236 T HN 0.614 nan 8.240 nan 0.000 0.435 237 E N 1.570 121.789 120.200 0.032 0.000 2.283 237 E HA 0.323 4.673 4.350 0.000 0.000 0.267 237 E C -0.162 176.490 176.600 0.086 0.000 1.045 237 E CA -0.469 55.965 56.400 0.058 0.000 0.884 237 E CB 0.692 30.428 29.700 0.061 0.000 1.106 237 E HN 0.272 nan 8.360 nan 0.000 0.408 238 E N 1.466 121.731 120.200 0.109 0.000 2.417 238 E HA -0.116 4.234 4.350 0.000 0.000 0.261 238 E C -0.333 176.424 176.600 0.263 0.000 1.000 238 E CA 0.148 56.638 56.400 0.151 0.000 0.919 238 E CB 0.169 29.965 29.700 0.159 0.000 0.955 238 E HN 0.477 nan 8.360 nan 0.000 0.455 239 W N 3.161 124.465 121.300 0.007 0.000 4.849 239 W HA -0.187 4.473 4.660 -0.000 0.000 0.358 239 W C -0.090 176.447 176.519 0.029 0.000 1.331 239 W CA 1.171 58.522 57.345 0.010 0.000 0.844 239 W CB -1.387 28.080 29.460 0.011 0.000 2.434 239 W HN 0.639 nan 8.180 nan 0.000 1.458 240 G N 1.125 110.070 108.800 0.242 0.000 2.537 240 G HA2 0.390 4.350 3.960 0.000 0.000 0.273 240 G HA3 0.390 4.350 3.960 0.000 0.000 0.273 240 G C 0.143 175.129 174.900 0.144 0.000 1.189 240 G CA 0.210 45.409 45.100 0.164 0.000 0.881 240 G HN 0.184 nan 8.290 nan 0.000 0.535 241 T N -0.483 114.134 114.554 0.106 0.000 2.928 241 T HA 0.185 4.535 4.350 0.000 0.000 0.305 241 T C 1.317 176.043 174.700 0.044 0.000 1.035 241 T CA 0.387 62.536 62.100 0.082 0.000 1.145 241 T CB -0.102 68.800 68.868 0.056 0.000 0.963 241 T HN 0.583 nan 8.240 nan 0.000 0.545 242 I N 1.232 121.818 120.570 0.026 0.000 4.225 242 I HA 0.479 4.649 4.170 0.000 0.000 0.327 242 I C 0.516 176.605 176.117 -0.047 0.000 1.422 242 I CA -0.682 60.604 61.300 -0.023 0.000 1.150 242 I CB 0.108 38.073 38.000 -0.058 0.000 1.192 242 I HN 0.511 nan 8.210 nan 0.000 0.440 243 E N 3.373 123.566 120.200 -0.012 0.000 2.414 243 E HA 0.071 4.421 4.350 0.000 0.000 0.263 243 E C -0.456 176.133 176.600 -0.018 0.000 1.000 243 E CA -0.127 56.261 56.400 -0.019 0.000 0.914 243 E CB 0.741 30.442 29.700 0.002 0.000 0.948 243 E HN 0.085 nan 8.360 nan 0.000 0.444 244 K N 3.680 124.065 120.400 -0.025 0.000 2.227 244 K HA 0.198 4.518 4.320 0.000 0.000 0.280 244 K C -0.891 175.804 176.600 0.159 0.000 1.041 244 K CA -0.560 55.753 56.287 0.043 0.000 0.905 244 K CB 1.018 33.456 32.500 -0.103 0.000 1.068 244 K HN 0.498 nan 8.250 nan 0.000 0.470 245 D N 1.738 122.244 120.400 0.178 0.000 2.423 245 D HA 0.093 4.733 4.640 0.000 0.000 0.238 245 D C -0.090 176.459 176.300 0.413 0.000 1.142 245 D CA 0.416 54.541 54.000 0.209 0.000 0.884 245 D CB 0.274 41.152 40.800 0.129 0.000 1.199 245 D HN 0.131 nan 8.370 nan 0.000 0.438 246 F N 1.198 121.131 119.950 -0.028 0.000 2.523 246 F HA 0.403 4.930 4.527 0.000 0.000 0.329 246 F C 0.671 176.438 175.800 -0.054 0.000 1.061 246 F CA -1.092 56.819 58.000 -0.149 0.000 0.967 246 F CB 0.400 39.202 39.000 -0.330 0.000 1.218 246 F HN 0.256 nan 8.300 nan 0.000 0.480 247 F N -0.238 119.758 119.950 0.076 0.000 2.182 247 F HA -0.014 4.513 4.527 0.000 0.000 0.318 247 F C 1.639 177.420 175.800 -0.032 0.000 0.142 247 F CA 1.152 59.143 58.000 -0.016 0.000 0.912 247 F CB -1.742 37.249 39.000 -0.014 0.000 4.133 247 F HN 0.937 nan 8.300 nan 0.000 0.138 248 G N 0.584 109.504 108.800 0.199 0.000 2.651 248 G HA2 -0.339 3.621 3.960 0.000 0.000 0.315 248 G HA3 -0.339 3.621 3.960 0.000 0.000 0.315 248 G C 0.266 175.165 174.900 -0.001 0.000 1.258 248 G CA 1.254 46.396 45.100 0.070 0.000 1.002 248 G HN 1.705 nan 8.290 nan 0.000 0.551 249 D N 0.838 121.201 120.400 -0.061 0.000 2.342 249 D HA 0.285 4.925 4.640 0.000 0.000 0.221 249 D C 1.401 177.512 176.300 -0.315 0.000 1.101 249 D CA 1.151 55.063 54.000 -0.147 0.000 0.837 249 D CB -0.472 40.257 40.800 -0.118 0.000 0.938 249 D HN 0.873 nan 8.370 nan 0.000 0.508 250 T N -2.627 111.756 114.554 -0.286 0.000 2.788 250 T HA 0.228 4.578 4.350 0.000 0.000 0.280 250 T C 0.398 174.721 174.700 -0.627 0.000 0.984 250 T CA -0.416 61.419 62.100 -0.442 0.000 0.972 250 T CB 0.826 69.554 68.868 -0.234 0.000 1.039 250 T HN 0.186 nan 8.240 nan 0.000 0.530 251 H N -0.757 117.934 119.070 -0.632 0.000 2.469 251 H HA 0.361 4.917 4.556 0.000 0.000 0.286 251 H C -0.910 173.944 175.328 -0.791 0.000 1.106 251 H CA -0.642 55.037 56.048 -0.614 0.000 1.055 251 H CB -0.058 29.393 29.762 -0.519 0.000 1.618 251 H HN 0.300 nan 8.280 nan 0.000 0.559 252 F N 0.539 120.204 119.950 -0.475 0.000 2.421 252 F HA 0.582 5.109 4.527 0.000 0.000 0.337 252 F C 0.982 176.115 175.800 -1.110 0.000 1.105 252 F CA -0.702 56.760 58.000 -0.897 0.000 1.049 252 F CB 1.673 39.832 39.000 -1.401 0.000 1.139 252 F HN 0.121 nan 8.300 nan 0.000 0.479 253 G N 0.905 109.223 108.800 -0.803 0.000 2.947 253 G HA2 0.234 4.194 3.960 0.000 0.000 0.293 253 G HA3 0.234 4.194 3.960 0.000 0.000 0.293 253 G C -0.356 174.346 174.900 -0.331 0.000 1.243 253 G CA -0.420 44.133 45.100 -0.911 0.000 0.802 253 G HN 0.379 nan 8.290 nan 0.000 0.560 254 Y N 0.201 120.597 120.300 0.160 0.000 2.207 254 Y HA -0.016 4.534 4.550 0.000 0.000 0.287 254 Y C 2.832 178.886 175.900 0.258 0.000 1.156 254 Y CA 1.155 59.488 58.100 0.388 0.000 1.182 254 Y CB -0.496 38.189 38.460 0.376 0.000 0.979 254 Y HN 0.147 nan 8.280 nan 0.000 0.521 255 L N -0.335 121.050 121.223 0.269 0.000 2.362 255 L HA -0.186 4.154 4.340 0.000 0.000 0.219 255 L C 1.413 178.364 176.870 0.135 0.000 1.134 255 L CA 1.040 55.988 54.840 0.181 0.000 0.807 255 L CB -0.324 41.800 42.059 0.108 0.000 0.927 255 L HN 0.238 nan 8.230 nan 0.000 0.447 256 D N -1.322 119.116 120.400 0.064 0.000 2.348 256 D HA -0.034 4.606 4.640 0.000 0.000 0.211 256 D C 0.265 176.676 176.300 0.184 0.000 0.998 256 D CA 0.418 54.409 54.000 -0.015 0.000 0.873 256 D CB 0.231 40.788 40.800 -0.405 0.000 0.925 256 D HN 0.169 nan 8.370 nan 0.000 0.524 257 Y N 1.605 122.134 120.300 0.382 0.000 2.346 257 Y HA 0.126 4.676 4.550 0.000 0.000 0.330 257 Y C 1.037 177.055 175.900 0.196 0.000 1.178 257 Y CA -0.013 58.262 58.100 0.292 0.000 1.331 257 Y CB 0.641 39.270 38.460 0.280 0.000 1.253 257 Y HN -0.398 nan 8.280 nan 0.000 0.529 258 K N 2.082 122.687 120.400 0.341 0.000 2.259 258 K HA 0.748 5.068 4.320 0.000 0.000 0.249 258 K C -1.287 175.464 176.600 0.252 0.000 0.942 258 K CA -0.972 55.474 56.287 0.264 0.000 0.816 258 K CB 2.723 35.366 32.500 0.239 0.000 1.155 258 K HN 0.441 nan 8.250 nan 0.000 0.428 259 V N 0.325 120.390 119.914 0.251 0.000 2.932 259 V HA 0.472 4.593 4.120 0.000 0.000 0.307 259 V C 0.773 177.015 176.094 0.246 0.000 1.147 259 V CA -0.303 62.155 62.300 0.263 0.000 0.951 259 V CB 2.104 34.096 31.823 0.281 0.000 1.031 259 V HN 0.905 nan 8.190 nan 0.000 0.426 260 G N 4.941 113.915 108.800 0.289 0.000 2.464 260 G HA2 0.176 4.136 3.960 0.000 0.000 0.217 260 G HA3 0.176 4.136 3.960 0.000 0.000 0.217 260 G C 0.203 175.096 174.900 -0.012 0.000 1.138 260 G CA 0.534 45.730 45.100 0.161 0.000 0.793 260 G HN 0.528 nan 8.290 nan 0.000 0.539 261 L N -0.315 120.838 121.223 -0.116 0.000 2.393 261 L HA 0.550 4.890 4.340 0.000 0.000 0.260 261 L C -0.860 175.814 176.870 -0.326 0.000 1.002 261 L CA -0.895 53.703 54.840 -0.402 0.000 0.818 261 L CB 2.528 44.043 42.059 -0.906 0.000 1.369 261 L HN -0.114 nan 8.230 nan 0.000 0.412 262 L N 0.939 121.900 121.223 -0.437 0.000 2.330 262 L HA 0.621 4.961 4.340 0.000 0.000 0.271 262 L C -1.102 175.400 176.870 -0.614 0.000 1.013 262 L CA -0.394 54.279 54.840 -0.279 0.000 0.816 262 L CB 1.679 43.674 42.059 -0.107 0.000 1.287 262 L HN 0.324 nan 8.230 nan 0.000 0.435 263 F N 0.437 120.380 119.950 -0.011 0.000 2.618 263 F HA 0.515 5.042 4.527 0.000 0.000 0.332 263 F C 0.069 175.859 175.800 -0.016 0.000 1.061 263 F CA -0.801 57.173 58.000 -0.043 0.000 0.974 263 F CB 1.319 40.262 39.000 -0.095 0.000 1.310 263 F HN 0.143 nan 8.300 nan 0.000 0.491 264 L N 0.824 122.144 121.223 0.163 0.000 2.426 264 L HA 0.168 4.508 4.340 0.000 0.000 0.271 264 L C 1.191 178.110 176.870 0.082 0.000 1.169 264 L CA 0.102 54.993 54.840 0.084 0.000 0.836 264 L CB 1.037 43.131 42.059 0.058 0.000 1.112 264 L HN 0.900 nan 8.230 nan 0.000 0.465 265 T N -3.112 111.475 114.554 0.055 0.000 3.040 265 T HA 0.178 4.528 4.350 0.000 0.000 0.250 265 T C 0.563 175.278 174.700 0.026 0.000 1.058 265 T CA -0.197 61.929 62.100 0.043 0.000 0.988 265 T CB 0.309 69.201 68.868 0.040 0.000 0.993 265 T HN 0.403 nan 8.240 nan 0.000 0.519 266 S N 1.839 117.553 115.700 0.023 0.000 2.549 266 S HA 0.562 5.032 4.470 0.000 0.000 0.280 266 S C -2.009 172.599 174.600 0.013 0.000 1.109 266 S CA -1.064 57.145 58.200 0.014 0.000 0.905 266 S CB 2.350 65.558 63.200 0.012 0.000 1.081 266 S HN 0.077 nan 8.310 nan 0.000 0.477 267 P HA 0.045 nan 4.420 nan 0.000 0.217 267 P C -0.520 176.780 177.300 0.000 0.000 1.154 267 P CA 0.728 63.830 63.100 0.004 0.000 0.841 267 P CB -0.127 31.574 31.700 0.001 0.000 0.788 268 N N 2.090 120.788 118.700 -0.002 0.000 2.401 268 N HA 0.026 4.766 4.740 0.000 0.000 0.255 268 N C 0.074 175.582 175.510 -0.003 0.000 1.110 268 N CA -0.117 52.927 53.050 -0.010 0.000 0.949 268 N CB -0.498 37.977 38.487 -0.019 0.000 1.110 268 N HN 0.023 nan 8.380 nan 0.000 0.490 269 N N 2.443 121.141 118.700 -0.003 0.000 2.400 269 N HA 0.014 4.754 4.740 0.000 0.000 0.267 269 N C 0.718 176.230 175.510 0.003 0.000 1.208 269 N CA -0.198 52.857 53.050 0.009 0.000 0.951 269 N CB 0.057 38.547 38.487 0.006 0.000 1.227 269 N HN 0.658 nan 8.380 nan 0.000 0.488 270 I N -0.714 119.864 120.570 0.013 0.000 3.928 270 I HA 0.329 4.499 4.170 0.000 0.000 0.335 270 I C 0.707 176.847 176.117 0.037 0.000 1.325 270 I CA -0.086 61.194 61.300 -0.033 0.000 1.107 270 I CB 0.209 38.145 38.000 -0.108 0.000 1.014 270 I HN 0.150 nan 8.210 nan 0.000 0.400 271 D N 2.370 122.865 120.400 0.159 0.000 2.363 271 D HA -0.047 4.593 4.640 0.000 0.000 0.226 271 D C 0.565 177.041 176.300 0.294 0.000 1.020 271 D CA 0.607 54.799 54.000 0.320 0.000 0.892 271 D CB 0.355 41.299 40.800 0.240 0.000 0.900 271 D HN 0.805 nan 8.370 nan 0.000 0.531 272 E N -2.012 118.287 120.200 0.165 0.000 2.429 272 E HA 0.712 5.062 4.350 0.000 0.000 0.276 272 E C -0.088 176.533 176.600 0.034 0.000 0.953 272 E CA -1.111 55.290 56.400 0.003 0.000 0.787 272 E CB 1.632 31.281 29.700 -0.086 0.000 1.307 272 E HN -0.095 nan 8.360 nan 0.000 0.458 273 G N -0.278 108.495 108.800 -0.045 0.000 2.490 273 G HA2 0.315 4.275 3.960 0.000 0.000 0.308 273 G HA3 0.315 4.275 3.960 0.000 0.000 0.308 273 G C 0.236 175.074 174.900 -0.103 0.000 1.286 273 G CA -0.235 44.822 45.100 -0.071 0.000 0.825 273 G HN 0.878 nan 8.290 nan 0.000 0.479 274 S N -1.056 114.544 115.700 -0.167 0.000 2.442 274 S HA -0.105 4.365 4.470 0.000 0.000 0.236 274 S C 1.601 176.225 174.600 0.040 0.000 1.007 274 S CA 1.723 59.853 58.200 -0.116 0.000 0.965 274 S CB -0.347 62.736 63.200 -0.195 0.000 0.773 274 S HN 0.464 nan 8.310 nan 0.000 0.504 275 Y N 1.520 121.734 120.300 -0.143 0.000 2.517 275 Y HA 0.492 5.042 4.550 0.000 0.000 0.281 275 Y C 1.065 176.890 175.900 -0.125 0.000 1.125 275 Y CA -0.300 57.727 58.100 -0.121 0.000 1.283 275 Y CB 0.119 38.484 38.460 -0.158 0.000 1.042 275 Y HN 0.239 nan 8.280 nan 0.000 0.547 276 K N 1.102 121.438 120.400 -0.107 0.000 2.606 276 K HA 0.195 4.515 4.320 0.000 0.000 0.259 276 K C -1.482 174.906 176.600 -0.352 0.000 1.001 276 K CA -0.283 55.784 56.287 -0.366 0.000 0.881 276 K CB 1.271 33.211 32.500 -0.934 0.000 1.288 276 K HN -0.187 nan 8.250 nan 0.000 0.452 277 K N 1.233 121.454 120.400 -0.298 0.000 2.156 277 K HA 0.704 5.024 4.320 0.000 0.000 0.250 277 K C 0.084 176.272 176.600 -0.687 0.000 0.955 277 K CA -0.018 56.052 56.287 -0.361 0.000 0.855 277 K CB 1.410 33.801 32.500 -0.182 0.000 1.101 277 K HN 0.924 nan 8.250 nan 0.000 0.434 278 G N 0.563 108.834 108.800 -0.882 0.000 2.712 278 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 278 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 278 G C -1.214 173.478 174.900 -0.348 0.000 1.321 278 G CA -0.805 43.644 45.100 -1.085 0.000 0.813 278 G HN 0.453 nan 8.290 nan 0.000 0.599 279 L N 1.452 122.600 121.223 -0.125 0.000 2.407 279 L HA 0.487 4.827 4.340 0.000 0.000 0.282 279 L C 0.837 177.781 176.870 0.124 0.000 1.110 279 L CA 0.211 55.068 54.840 0.029 0.000 0.863 279 L CB 0.169 42.268 42.059 0.067 0.000 1.207 279 L HN 0.628 nan 8.230 nan 0.000 0.454 280 Q N 2.766 122.642 119.800 0.127 0.000 2.205 280 Q HA 0.421 4.761 4.340 0.000 0.000 0.249 280 Q C -0.366 175.737 176.000 0.173 0.000 0.948 280 Q CA -0.826 55.100 55.803 0.205 0.000 0.895 280 Q CB 1.291 30.148 28.738 0.198 0.000 1.249 280 Q HN 0.554 nan 8.270 nan 0.000 0.458 281 T N 1.860 116.525 114.554 0.184 0.000 2.780 281 T HA 0.129 4.479 4.350 0.000 0.000 0.294 281 T C -0.096 174.703 174.700 0.165 0.000 0.949 281 T CA -0.344 61.843 62.100 0.147 0.000 1.074 281 T CB 0.445 69.386 68.868 0.121 0.000 0.910 281 T HN 0.324 nan 8.240 nan 0.000 0.501 282 K N 2.839 123.324 120.400 0.140 0.000 2.412 282 K HA 0.101 4.421 4.320 0.000 0.000 0.281 282 K C -1.174 175.565 176.600 0.232 0.000 1.027 282 K CA -0.239 56.139 56.287 0.151 0.000 0.989 282 K CB 0.261 32.811 32.500 0.084 0.000 0.935 282 K HN 0.548 nan 8.250 nan 0.000 0.475 283 Y N 4.541 124.888 120.300 0.077 0.000 2.327 283 Y HA 0.204 4.754 4.550 0.000 0.000 0.325 283 Y C -0.183 175.769 175.900 0.087 0.000 0.999 283 Y CA -1.313 56.835 58.100 0.080 0.000 1.195 283 Y CB 1.199 39.714 38.460 0.091 0.000 1.132 283 Y HN 0.792 nan 8.280 nan 0.000 0.455 284 D N 3.629 124.036 120.400 0.012 0.000 2.221 284 D HA -0.134 4.506 4.640 0.000 0.000 0.204 284 D C 1.906 178.095 176.300 -0.185 0.000 0.982 284 D CA 1.525 55.483 54.000 -0.070 0.000 0.857 284 D CB 0.076 40.866 40.800 -0.017 0.000 0.934 284 D HN 0.676 nan 8.370 nan 0.000 0.475 285 A N 0.285 122.784 122.820 -0.535 0.000 2.125 285 A HA -0.072 4.248 4.320 0.000 0.000 0.219 285 A C 1.999 179.546 177.584 -0.062 0.000 1.156 285 A CA 0.597 52.387 52.037 -0.412 0.000 0.671 285 A CB -0.459 18.092 19.000 -0.748 0.000 0.794 285 A HN 0.252 nan 8.150 nan 0.000 0.459 286 L N -0.788 120.373 121.223 -0.104 0.000 2.653 286 L HA 0.334 4.674 4.340 0.000 0.000 0.232 286 L C 0.661 177.550 176.870 0.032 0.000 1.169 286 L CA 0.020 54.887 54.840 0.045 0.000 0.951 286 L CB -0.312 41.772 42.059 0.043 0.000 1.181 286 L HN 0.386 nan 8.230 nan 0.000 0.460 287 A N 0.554 123.485 122.820 0.185 0.000 2.435 287 A HA 0.750 5.070 4.320 0.000 0.000 0.304 287 A C -0.915 176.829 177.584 0.267 0.000 1.064 287 A CA -0.562 51.608 52.037 0.222 0.000 0.727 287 A CB 2.003 21.050 19.000 0.079 0.000 1.284 287 A HN 0.039 nan 8.150 nan 0.000 0.415 288 K N 1.239 121.813 120.400 0.290 0.000 2.565 288 K HA 0.382 4.702 4.320 0.000 0.000 0.249 288 K C -0.836 175.833 176.600 0.114 0.000 0.958 288 K CA -0.381 55.965 56.287 0.098 0.000 0.806 288 K CB 1.427 33.885 32.500 -0.069 0.000 1.194 288 K HN 0.685 nan 8.250 nan 0.000 0.434 289 K N 2.531 122.959 120.400 0.047 0.000 2.350 289 K HA 0.066 4.386 4.320 0.000 0.000 0.279 289 K C -0.933 175.718 176.600 0.086 0.000 1.027 289 K CA -0.284 56.040 56.287 0.062 0.000 0.969 289 K CB 0.379 32.888 32.500 0.015 0.000 0.954 289 K HN 0.678 nan 8.250 nan 0.000 0.474 290 H N 3.492 122.567 119.070 0.010 0.000 2.652 290 H HA 0.343 4.899 4.556 0.000 0.000 0.298 290 H C -1.130 174.189 175.328 -0.014 0.000 1.076 290 H CA -0.463 55.587 56.048 0.002 0.000 1.360 290 H CB 0.549 30.320 29.762 0.016 0.000 1.421 290 H HN 0.319 nan 8.280 nan 0.000 0.464 291 V N 1.311 121.019 119.914 -0.344 0.000 2.841 291 V HA 0.568 4.688 4.120 0.000 0.000 0.310 291 V C 1.073 176.951 176.094 -0.360 0.000 1.090 291 V CA -0.194 61.931 62.300 -0.292 0.000 0.930 291 V CB 0.759 32.499 31.823 -0.137 0.000 1.014 291 V HN 0.857 nan 8.190 nan 0.000 0.425 292 E N 3.411 123.446 120.200 -0.274 0.000 2.108 292 E HA -0.323 4.027 4.350 0.000 0.000 0.203 292 E C 1.523 178.041 176.600 -0.136 0.000 1.022 292 E CA 2.622 58.906 56.400 -0.193 0.000 0.823 292 E CB -1.022 28.616 29.700 -0.104 0.000 0.744 292 E HN 1.068 nan 8.360 nan 0.000 0.456 293 N N -0.026 118.609 118.700 -0.108 0.000 2.270 293 N HA -0.052 4.688 4.740 0.000 0.000 0.181 293 N C 0.223 175.694 175.510 -0.066 0.000 1.016 293 N CA 1.405 54.413 53.050 -0.070 0.000 0.870 293 N CB 0.086 38.541 38.487 -0.054 0.000 0.979 293 N HN 0.426 nan 8.380 nan 0.000 0.431 294 D N 1.346 121.691 120.400 -0.092 0.000 2.443 294 D HA 0.332 4.972 4.640 0.000 0.000 0.281 294 D C -2.797 173.454 176.300 -0.080 0.000 1.210 294 D CA -2.060 51.900 54.000 -0.067 0.000 0.875 294 D CB 1.414 42.178 40.800 -0.059 0.000 1.125 294 D HN 0.067 nan 8.370 nan 0.000 0.503 295 P HA 0.224 nan 4.420 nan 0.000 0.274 295 P C 0.301 177.715 177.300 0.190 0.000 1.231 295 P CA -0.325 62.806 63.100 0.051 0.000 0.790 295 P CB 1.559 33.350 31.700 0.151 0.000 0.951 296 A N 2.734 125.822 122.820 0.446 0.000 2.021 296 A HA 0.078 4.398 4.320 0.000 0.000 0.216 296 A C 1.297 178.992 177.584 0.185 0.000 1.163 296 A CA 0.360 52.538 52.037 0.235 0.000 0.676 296 A CB -0.711 18.430 19.000 0.235 0.000 0.818 296 A HN 0.499 nan 8.150 nan 0.000 0.453 297 L N 0.724 122.047 121.223 0.167 0.000 2.499 297 L HA 0.025 4.365 4.340 0.000 0.000 0.273 297 L C 0.482 177.408 176.870 0.094 0.000 1.195 297 L CA 0.495 55.391 54.840 0.093 0.000 0.882 297 L CB -0.057 42.047 42.059 0.076 0.000 1.133 297 L HN 0.646 nan 8.230 nan 0.000 0.483 298 N N -0.358 118.378 118.700 0.059 0.000 2.815 298 N HA -0.284 4.456 4.740 0.000 0.000 0.247 298 N C 0.036 175.530 175.510 -0.027 0.000 1.030 298 N CA 0.640 53.701 53.050 0.018 0.000 0.881 298 N CB -1.192 37.306 38.487 0.018 0.000 1.134 298 N HN 0.678 nan 8.380 nan 0.000 0.582 299 H N 1.593 120.588 119.070 -0.124 0.000 2.848 299 H HA 0.241 4.797 4.556 0.000 0.000 0.317 299 H C -0.101 174.955 175.328 -0.453 0.000 1.046 299 H CA 0.311 56.189 56.048 -0.283 0.000 1.470 299 H CB 0.554 30.108 29.762 -0.346 0.000 1.483 299 H HN 0.109 nan 8.280 nan 0.000 0.548 300 E N 4.558 124.178 120.200 -0.966 0.000 2.259 300 E HA 0.181 4.531 4.350 0.000 0.000 0.281 300 E C -0.838 175.130 176.600 -1.053 0.000 1.027 300 E CA -0.446 55.512 56.400 -0.738 0.000 0.838 300 E CB 0.923 30.337 29.700 -0.476 0.000 1.066 300 E HN 0.421 nan 8.360 nan 0.000 0.401 301 F N 2.065 121.809 119.950 -0.343 0.000 2.469 301 F HA 0.322 4.849 4.527 0.000 0.000 0.332 301 F C -0.479 175.243 175.800 -0.131 0.000 1.103 301 F CA -0.811 57.039 58.000 -0.250 0.000 0.979 301 F CB 0.762 39.745 39.000 -0.029 0.000 1.137 301 F HN 0.344 nan 8.300 nan 0.000 0.463 302 Y N 2.259 122.698 120.300 0.232 0.000 2.341 302 Y HA 0.649 5.200 4.550 0.000 0.000 0.337 302 Y C 0.048 176.035 175.900 0.146 0.000 1.014 302 Y CA -1.590 56.627 58.100 0.196 0.000 1.111 302 Y CB 1.336 39.910 38.460 0.190 0.000 1.194 302 Y HN 0.418 nan 8.280 nan 0.000 0.462 303 V N -0.259 119.826 119.914 0.287 0.000 3.159 303 V HA 0.638 4.758 4.120 0.000 0.000 0.308 303 V C -1.391 174.790 176.094 0.145 0.000 1.190 303 V CA -1.377 61.004 62.300 0.134 0.000 1.037 303 V CB 1.923 33.830 31.823 0.141 0.000 1.060 303 V HN 0.485 nan 8.190 nan 0.000 0.437 304 Y N 0.132 120.521 120.300 0.147 0.000 2.418 304 Y HA 0.507 5.057 4.550 0.000 0.000 0.327 304 Y C 1.095 177.048 175.900 0.088 0.000 1.309 304 Y CA -1.183 56.978 58.100 0.101 0.000 1.423 304 Y CB 0.341 38.828 38.460 0.044 0.000 1.423 304 Y HN 0.704 nan 8.280 nan 0.000 0.532 305 E N 1.271 121.626 120.200 0.258 0.000 2.413 305 E HA 0.029 4.379 4.350 0.000 0.000 0.263 305 E C -0.609 176.039 176.600 0.081 0.000 1.015 305 E CA 0.227 56.722 56.400 0.159 0.000 0.916 305 E CB 0.293 30.066 29.700 0.121 0.000 0.947 305 E HN 0.322 nan 8.360 nan 0.000 0.440 306 N N 1.314 120.053 118.700 0.064 0.000 2.599 306 N HA 0.045 4.785 4.740 0.000 0.000 0.283 306 N C -0.414 175.125 175.510 0.048 0.000 1.160 306 N CA -0.182 52.871 53.050 0.005 0.000 0.869 306 N CB 1.195 39.681 38.487 -0.001 0.000 1.448 306 N HN 0.442 nan 8.380 nan 0.000 0.535 307 T N -0.284 114.288 114.554 0.030 0.000 2.955 307 T HA 0.261 4.611 4.350 0.000 0.000 0.251 307 T C 1.083 175.787 174.700 0.006 0.000 1.002 307 T CA 0.297 62.446 62.100 0.081 0.000 0.970 307 T CB 0.259 69.193 68.868 0.111 0.000 1.091 307 T HN 0.291 nan 8.240 nan 0.000 0.495 308 K N 1.098 121.462 120.400 -0.060 0.000 2.211 308 K HA 0.364 4.684 4.320 0.000 0.000 0.201 308 K C 1.466 177.887 176.600 -0.298 0.000 1.052 308 K CA 0.435 56.663 56.287 -0.099 0.000 0.973 308 K CB -0.124 32.348 32.500 -0.047 0.000 0.766 308 K HN 0.431 nan 8.250 nan 0.000 0.466 309 G N 3.016 111.591 108.800 -0.375 0.000 2.356 309 G HA2 -0.280 3.680 3.960 0.000 0.000 0.296 309 G HA3 -0.280 3.680 3.960 0.000 0.000 0.296 309 G C -0.808 173.955 174.900 -0.227 0.000 1.022 309 G CA 0.294 45.083 45.100 -0.517 0.000 0.961 309 G HN 0.300 nan 8.290 nan 0.000 0.510 310 E N -0.970 119.240 120.200 0.017 0.000 2.413 310 E HA 0.428 4.778 4.350 0.000 0.000 0.263 310 E C 0.987 177.788 176.600 0.335 0.000 1.015 310 E CA 0.306 56.811 56.400 0.176 0.000 0.916 310 E CB 1.261 31.157 29.700 0.326 0.000 0.947 310 E HN 0.934 nan 8.360 nan 0.000 0.440 311 V N -0.329 119.647 119.914 0.104 0.000 3.096 311 V HA 0.451 4.571 4.120 0.000 0.000 0.319 311 V C 0.098 175.774 176.094 -0.697 0.000 1.103 311 V CA -1.215 61.060 62.300 -0.041 0.000 1.016 311 V CB 1.686 33.542 31.823 0.055 0.000 1.090 311 V HN 0.601 nan 8.190 nan 0.000 0.449 312 K N 1.724 121.437 120.400 -1.146 0.000 2.355 312 K HA 0.261 4.581 4.320 0.000 0.000 0.270 312 K C 0.524 176.842 176.600 -0.471 0.000 1.003 312 K CA 0.299 55.826 56.287 -1.267 0.000 0.957 312 K CB 0.752 32.769 32.500 -0.806 0.000 0.939 312 K HN 1.164 nan 8.250 nan 0.000 0.482 313 S N 2.042 117.549 115.700 -0.322 0.000 2.560 313 S HA 0.262 4.732 4.470 0.000 0.000 0.284 313 S C 0.940 175.481 174.600 -0.098 0.000 1.327 313 S CA 0.083 58.195 58.200 -0.148 0.000 1.055 313 S CB 0.832 63.979 63.200 -0.087 0.000 0.868 313 S HN 1.009 nan 8.310 nan 0.000 0.506 314 G N 0.659 109.422 108.800 -0.061 0.000 2.143 314 G HA2 -0.236 3.724 3.960 0.000 0.000 0.249 314 G HA3 -0.236 3.724 3.960 0.000 0.000 0.249 314 G C -0.219 174.666 174.900 -0.024 0.000 0.981 314 G CA 0.219 45.298 45.100 -0.034 0.000 0.665 314 G HN 0.947 nan 8.290 nan 0.000 0.528 315 E N 0.811 120.993 120.200 -0.029 0.000 2.354 315 E HA 0.640 4.990 4.350 0.000 0.000 0.269 315 E C 0.568 177.161 176.600 -0.011 0.000 1.036 315 E CA 0.139 56.534 56.400 -0.008 0.000 0.876 315 E CB 0.688 30.392 29.700 0.007 0.000 1.009 315 E HN 0.176 nan 8.360 nan 0.000 0.416 316 S N 2.975 118.668 115.700 -0.012 0.000 2.654 316 S HA 0.261 4.731 4.470 0.000 0.000 0.283 316 S C -0.407 174.181 174.600 -0.020 0.000 1.180 316 S CA -0.500 57.691 58.200 -0.015 0.000 1.021 316 S CB 0.657 63.848 63.200 -0.016 0.000 1.018 316 S HN 0.761 nan 8.310 nan 0.000 0.532 317 N N 0.742 119.430 118.700 -0.019 0.000 2.671 317 N HA -0.161 4.579 4.740 0.000 0.000 0.261 317 N C -1.245 174.252 175.510 -0.021 0.000 1.053 317 N CA 0.274 53.308 53.050 -0.026 0.000 0.732 317 N CB -1.248 37.214 38.487 -0.042 0.000 0.887 317 N HN 0.270 nan 8.380 nan 0.000 0.546 318 V N 1.866 121.780 119.914 -0.001 0.000 2.347 318 V HA 0.310 4.430 4.120 0.000 0.000 0.280 318 V C 0.521 176.647 176.094 0.053 0.000 1.021 318 V CA -0.987 61.324 62.300 0.019 0.000 0.847 318 V CB 1.503 33.335 31.823 0.015 0.000 0.990 318 V HN 0.483 nan 8.190 nan 0.000 0.444 319 N N 3.952 122.711 118.700 0.098 0.000 2.439 319 N HA 0.147 4.887 4.740 0.000 0.000 0.243 319 N C 0.954 176.590 175.510 0.211 0.000 1.088 319 N CA -0.019 53.137 53.050 0.177 0.000 0.940 319 N CB 1.098 39.741 38.487 0.259 0.000 1.180 319 N HN 0.679 nan 8.380 nan 0.000 0.505 320 E N 2.076 122.367 120.200 0.153 0.000 2.338 320 E HA -0.102 4.248 4.350 0.000 0.000 0.197 320 E C 1.334 178.046 176.600 0.188 0.000 1.007 320 E CA 0.711 57.188 56.400 0.128 0.000 0.849 320 E CB 0.169 29.924 29.700 0.092 0.000 0.774 320 E HN 0.716 nan 8.360 nan 0.000 0.506 321 A N 0.026 122.966 122.820 0.200 0.000 2.015 321 A HA -0.146 4.174 4.320 0.000 0.000 0.219 321 A C 1.278 178.874 177.584 0.021 0.000 1.163 321 A CA 1.146 53.249 52.037 0.110 0.000 0.646 321 A CB -0.188 18.831 19.000 0.033 0.000 0.806 321 A HN 0.241 nan 8.150 nan 0.000 0.448 322 Y N -1.119 119.217 120.300 0.060 0.000 2.472 322 Y HA 0.497 5.047 4.550 0.000 0.000 0.288 322 Y C 1.531 177.421 175.900 -0.017 0.000 1.154 322 Y CA -0.136 57.948 58.100 -0.027 0.000 1.238 322 Y CB -0.274 38.072 38.460 -0.191 0.000 1.287 322 Y HN 0.177 nan 8.280 nan 0.000 0.524 323 A N 0.972 123.885 122.820 0.155 0.000 2.309 323 A HA 0.379 4.699 4.320 0.000 0.000 0.290 323 A C -0.350 177.158 177.584 -0.127 0.000 1.206 323 A CA -0.270 51.757 52.037 -0.017 0.000 0.850 323 A CB -0.297 18.706 19.000 0.005 0.000 1.118 323 A HN 0.331 nan 8.150 nan 0.000 0.523 324 N N 1.781 120.319 118.700 -0.270 0.000 2.806 324 N HA 0.144 4.884 4.740 0.000 0.000 0.315 324 N C -0.639 174.626 175.510 -0.409 0.000 1.738 324 N CA -0.173 52.659 53.050 -0.363 0.000 0.993 324 N CB -0.016 38.121 38.487 -0.583 0.000 1.324 324 N HN 0.678 nan 8.380 nan 0.000 0.493 325 H N 0.113 119.050 119.070 -0.221 0.000 2.771 325 H HA 0.086 4.642 4.556 0.000 0.000 0.364 325 H C 0.429 175.651 175.328 -0.178 0.000 1.133 325 H CA 0.542 56.441 56.048 -0.249 0.000 1.423 325 H CB 0.745 30.317 29.762 -0.317 0.000 1.425 325 H HN 0.045 nan 8.280 nan 0.000 0.606 326 T N 4.334 118.894 114.554 0.010 0.000 2.888 326 T HA 0.195 4.545 4.350 0.000 0.000 0.301 326 T C 0.773 175.448 174.700 -0.042 0.000 1.001 326 T CA -0.162 61.923 62.100 -0.024 0.000 1.147 326 T CB -0.051 68.810 68.868 -0.012 0.000 0.931 326 T HN 0.202 nan 8.240 nan 0.000 0.541 327 L N 3.577 124.758 121.223 -0.070 0.000 2.334 327 L HA 0.613 4.953 4.340 0.000 0.000 0.276 327 L C -0.242 176.541 176.870 -0.144 0.000 1.014 327 L CA -1.062 53.725 54.840 -0.089 0.000 0.815 327 L CB 1.679 43.701 42.059 -0.062 0.000 1.268 327 L HN 0.463 nan 8.230 nan 0.000 0.428 328 L N 4.101 125.245 121.223 -0.132 0.000 2.272 328 L HA 0.592 4.932 4.340 0.000 0.000 0.289 328 L C -0.870 175.906 176.870 -0.157 0.000 1.032 328 L CA -0.099 54.646 54.840 -0.159 0.000 0.810 328 L CB 0.896 42.914 42.059 -0.068 0.000 1.205 328 L HN 0.474 nan 8.230 nan 0.000 0.422 329 I N 6.222 126.614 120.570 -0.298 0.000 2.436 329 I HA 0.399 4.569 4.170 0.000 0.000 0.289 329 I C -0.370 175.750 176.117 0.005 0.000 1.010 329 I CA -0.979 60.192 61.300 -0.215 0.000 1.098 329 I CB 1.981 39.641 38.000 -0.567 0.000 1.266 329 I HN 0.394 nan 8.210 nan 0.000 0.434 330 V N 3.091 123.125 119.914 0.199 0.000 2.630 330 V HA 0.624 4.744 4.120 0.000 0.000 0.305 330 V C -0.581 175.750 176.094 0.396 0.000 1.046 330 V CA -0.641 61.843 62.300 0.306 0.000 0.934 330 V CB 1.831 33.818 31.823 0.273 0.000 1.003 330 V HN 0.813 nan 8.190 nan 0.000 0.451 331 K N 2.094 122.677 120.400 0.305 0.000 2.324 331 K HA 0.827 5.147 4.320 0.000 0.000 0.253 331 K C -0.234 176.442 176.600 0.127 0.000 0.932 331 K CA 0.065 56.391 56.287 0.064 0.000 0.799 331 K CB 1.949 34.329 32.500 -0.199 0.000 1.154 331 K HN 1.317 nan 8.250 nan 0.000 0.425 332 G N 1.791 110.671 108.800 0.134 0.000 2.489 332 G HA2 0.224 4.184 3.960 0.000 0.000 0.305 332 G HA3 0.224 4.184 3.960 0.000 0.000 0.305 332 G C -1.887 173.000 174.900 -0.023 0.000 1.311 332 G CA -0.643 44.362 45.100 -0.157 0.000 0.813 332 G HN 0.511 nan 8.290 nan 0.000 0.480 333 D N 0.069 120.362 120.400 -0.178 0.000 2.303 333 D HA 0.469 5.110 4.640 0.000 0.000 0.236 333 D C -1.296 175.117 176.300 0.188 0.000 1.068 333 D CA 0.067 54.084 54.000 0.028 0.000 0.830 333 D CB 1.920 42.698 40.800 -0.037 0.000 1.109 333 D HN 0.333 nan 8.370 nan 0.000 0.496 334 Y N 1.268 121.712 120.300 0.239 0.000 2.352 334 Y HA 0.422 4.972 4.550 0.000 0.000 0.339 334 Y C -0.733 175.318 175.900 0.252 0.000 0.992 334 Y CA -0.382 57.922 58.100 0.340 0.000 1.100 334 Y CB 1.469 40.182 38.460 0.422 0.000 1.192 334 Y HN 0.128 nan 8.280 nan 0.000 0.458 335 T N 7.520 121.845 114.554 -0.383 0.000 2.807 335 T HA 0.466 4.816 4.350 0.000 0.000 0.279 335 T C -1.567 172.844 174.700 -0.483 0.000 0.993 335 T CA -0.434 61.475 62.100 -0.317 0.000 0.970 335 T CB 0.532 69.295 68.868 -0.176 0.000 0.950 335 T HN 0.552 nan 8.240 nan 0.000 0.441 336 Y N 1.134 121.192 120.300 -0.403 0.000 2.609 336 Y HA 0.841 5.392 4.550 0.000 0.000 0.342 336 Y C -1.645 174.214 175.900 -0.069 0.000 1.058 336 Y CA -2.127 55.833 58.100 -0.232 0.000 1.055 336 Y CB 0.992 39.344 38.460 -0.180 0.000 1.292 336 Y HN 0.451 nan 8.280 nan 0.000 0.476 337 L N 4.353 125.627 121.223 0.085 0.000 2.295 337 L HA 0.669 5.009 4.340 0.000 0.000 0.281 337 L C -2.877 174.110 176.870 0.194 0.000 1.018 337 L CA -2.666 52.191 54.840 0.028 0.000 0.841 337 L CB 1.126 43.208 42.059 0.037 0.000 1.218 337 L HN 0.462 nan 8.230 nan 0.000 0.424 338 P HA 0.043 nan 4.420 nan 0.000 0.268 338 P C -1.072 176.326 177.300 0.165 0.000 1.204 338 P CA -0.207 63.044 63.100 0.252 0.000 0.768 338 P CB 0.381 32.187 31.700 0.177 0.000 0.842 339 Q N 2.791 122.697 119.800 0.175 0.000 3.042 339 Q HA 0.037 4.377 4.340 0.000 0.000 0.358 339 Q C 1.377 177.421 176.000 0.073 0.000 1.064 339 Q CA 2.078 57.944 55.803 0.105 0.000 1.188 339 Q CB -1.255 27.539 28.738 0.093 0.000 0.967 339 Q HN 0.817 nan 8.270 nan 0.000 0.414 340 G N 2.058 110.889 108.800 0.053 0.000 2.184 340 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 340 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 340 G C 0.273 175.190 174.900 0.028 0.000 0.975 340 G CA 0.139 45.260 45.100 0.035 0.000 0.642 340 G HN 1.163 nan 8.290 nan 0.000 0.536 341 A N -0.366 122.472 122.820 0.030 0.000 2.445 341 A HA 0.714 5.034 4.320 0.000 0.000 0.242 341 A C 1.537 179.121 177.584 -0.001 0.000 1.075 341 A CA 1.544 53.588 52.037 0.011 0.000 0.777 341 A CB 0.369 19.369 19.000 0.000 0.000 1.013 341 A HN 1.627 nan 8.150 nan 0.000 0.493 342 K N 0.903 121.298 120.400 -0.008 0.000 2.148 342 K HA 0.017 4.337 4.320 0.000 0.000 0.204 342 K C 0.664 177.250 176.600 -0.023 0.000 1.050 342 K CA 1.996 58.276 56.287 -0.012 0.000 0.942 342 K CB -0.605 31.888 32.500 -0.012 0.000 0.724 342 K HN 1.010 nan 8.250 nan 0.000 0.446 343 E N -1.270 118.907 120.200 -0.037 0.000 2.449 343 E HA 0.436 4.786 4.350 0.000 0.000 0.278 343 E C -0.691 175.850 176.600 -0.099 0.000 0.992 343 E CA -0.432 55.934 56.400 -0.057 0.000 0.807 343 E CB 1.351 31.018 29.700 -0.055 0.000 1.350 343 E HN 0.144 nan 8.360 nan 0.000 0.462 344 S N 0.578 116.203 115.700 -0.125 0.000 2.669 344 S HA 0.641 5.111 4.470 0.000 0.000 0.270 344 S C 0.052 174.486 174.600 -0.276 0.000 1.225 344 S CA -0.746 57.325 58.200 -0.216 0.000 0.991 344 S CB 0.396 63.488 63.200 -0.180 0.000 0.987 344 S HN 0.486 nan 8.310 nan 0.000 0.552 345 I N 0.776 121.058 120.570 -0.481 0.000 2.545 345 I HA 0.337 4.507 4.170 0.000 0.000 0.292 345 I C -0.557 175.359 176.117 -0.335 0.000 1.040 345 I CA -0.548 60.498 61.300 -0.424 0.000 1.068 345 I CB 2.525 40.187 38.000 -0.563 0.000 1.251 345 I HN 0.608 nan 8.210 nan 0.000 0.424 346 T N 5.063 119.536 114.554 -0.135 0.000 2.758 346 T HA 0.262 4.612 4.350 0.000 0.000 0.285 346 T C -0.317 174.421 174.700 0.064 0.000 0.981 346 T CA -0.617 61.468 62.100 -0.024 0.000 0.965 346 T CB 1.070 69.921 68.868 -0.029 0.000 0.927 346 T HN 0.414 nan 8.240 nan 0.000 0.448 347 K N 3.515 124.021 120.400 0.177 0.000 2.253 347 K HA 0.247 4.567 4.320 0.000 0.000 0.277 347 K C -0.064 176.619 176.600 0.138 0.000 1.053 347 K CA -0.415 55.977 56.287 0.176 0.000 0.892 347 K CB 0.674 33.324 32.500 0.249 0.000 1.102 347 K HN 0.590 nan 8.250 nan 0.000 0.469 348 E N 2.632 122.875 120.200 0.073 0.000 2.318 348 E HA 0.091 4.442 4.350 0.000 0.000 0.265 348 E C -0.363 176.247 176.600 0.017 0.000 1.069 348 E CA -0.632 55.792 56.400 0.040 0.000 0.893 348 E CB 0.616 30.324 29.700 0.014 0.000 1.076 348 E HN 0.634 nan 8.360 nan 0.000 0.414 349 N N 0.000 118.685 118.700 -0.025 0.000 2.740 349 N HA -0.165 4.575 4.740 0.000 0.000 0.248 349 N C -1.071 174.318 175.510 -0.201 0.000 1.062 349 N CA 0.442 53.420 53.050 -0.120 0.000 0.704 349 N CB -1.966 36.482 38.487 -0.066 0.000 0.968 349 N HN 0.338 nan 8.380 nan 0.000 0.547 350 C N 0.912 120.149 119.300 -0.106 0.000 2.527 350 C HA 0.393 4.853 4.460 0.000 0.000 0.396 350 C C 0.865 175.689 174.990 -0.276 0.000 1.289 350 C CA -0.410 58.528 59.018 -0.134 0.000 2.047 350 C CB -0.550 27.212 27.740 0.036 0.000 2.568 350 C HN 0.259 nan 8.230 nan 0.000 0.573 351 Y N 0.948 121.119 120.300 -0.216 0.000 2.420 351 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 351 Y C -0.297 175.328 175.900 -0.459 0.000 1.094 351 Y CA -0.398 57.611 58.100 -0.151 0.000 1.126 351 Y CB 0.883 39.285 38.460 -0.096 0.000 1.217 351 Y HN 0.595 nan 8.280 nan 0.000 0.462 352 Y N 0.904 121.319 120.300 0.191 0.000 2.331 352 Y HA 0.677 5.227 4.550 0.000 0.000 0.326 352 Y C -0.302 175.647 175.900 0.081 0.000 1.020 352 Y CA -1.207 56.942 58.100 0.083 0.000 1.136 352 Y CB 1.531 39.972 38.460 -0.032 0.000 1.157 352 Y HN 0.668 nan 8.280 nan 0.000 0.444 353 A N 4.134 127.076 122.820 0.204 0.000 2.337 353 A HA 0.895 5.215 4.320 0.000 0.000 0.329 353 A C -1.246 176.400 177.584 0.104 0.000 1.146 353 A CA -0.598 51.510 52.037 0.117 0.000 0.800 353 A CB 0.768 19.837 19.000 0.116 0.000 1.220 353 A HN 0.534 nan 8.150 nan 0.000 0.472 354 I N 2.977 123.557 120.570 0.017 0.000 2.478 354 I HA 0.370 4.540 4.170 0.000 0.000 0.287 354 I C -2.607 173.428 176.117 -0.136 0.000 1.042 354 I CA -2.853 58.411 61.300 -0.061 0.000 1.067 354 I CB 1.728 39.702 38.000 -0.044 0.000 1.233 354 I HN 0.321 nan 8.210 nan 0.000 0.431 355 P HA 0.161 nan 4.420 nan 0.000 0.281 355 P C -0.178 177.053 177.300 -0.115 0.000 1.286 355 P CA -0.250 62.712 63.100 -0.230 0.000 0.772 355 P CB 0.548 32.003 31.700 -0.409 0.000 0.862 356 V N 4.171 124.051 119.914 -0.057 0.000 2.421 356 V HA 0.312 4.432 4.120 0.000 0.000 0.271 356 V C 1.682 177.780 176.094 0.006 0.000 1.031 356 V CA 1.426 63.695 62.300 -0.052 0.000 1.032 356 V CB -0.480 31.264 31.823 -0.131 0.000 1.009 356 V HN 1.003 nan 8.190 nan 0.000 0.477 357 G N 3.561 112.366 108.800 0.008 0.000 2.141 357 G HA2 -0.261 3.700 3.960 0.000 0.000 0.231 357 G HA3 -0.261 3.700 3.960 0.000 0.000 0.231 357 G C 0.804 175.518 174.900 -0.310 0.000 0.984 357 G CA 0.438 45.553 45.100 0.023 0.000 0.660 357 G HN 0.779 nan 8.290 nan 0.000 0.525 358 E N 0.001 119.986 120.200 -0.357 0.000 2.097 358 E HA -0.076 4.274 4.350 0.000 0.000 0.196 358 E C 0.868 177.259 176.600 -0.348 0.000 1.000 358 E CA 1.657 57.758 56.400 -0.497 0.000 0.804 358 E CB 0.064 29.600 29.700 -0.273 0.000 0.740 358 E HN 0.517 nan 8.360 nan 0.000 0.454 359 E N -0.213 119.855 120.200 -0.220 0.000 2.290 359 E HA 0.318 4.668 4.350 0.000 0.000 0.274 359 E C -1.425 175.090 176.600 -0.143 0.000 0.889 359 E CA -0.792 55.508 56.400 -0.166 0.000 0.760 359 E CB 2.039 31.660 29.700 -0.133 0.000 1.206 359 E HN 0.107 nan 8.360 nan 0.000 0.419 360 V N 0.737 120.547 119.914 -0.172 0.000 2.914 360 V HA 0.765 4.885 4.120 0.000 0.000 0.314 360 V C -0.386 175.571 176.094 -0.230 0.000 1.084 360 V CA -0.683 61.488 62.300 -0.216 0.000 0.963 360 V CB 2.049 33.661 31.823 -0.351 0.000 1.025 360 V HN 0.608 nan 8.190 nan 0.000 0.432 361 T N 4.817 119.243 114.554 -0.214 0.000 2.767 361 T HA 0.711 5.061 4.350 0.000 0.000 0.288 361 T C -0.459 174.085 174.700 -0.260 0.000 0.963 361 T CA 0.112 62.094 62.100 -0.196 0.000 1.019 361 T CB 0.670 69.457 68.868 -0.136 0.000 0.923 361 T HN 0.794 nan 8.240 nan 0.000 0.468 362 I N 1.820 122.233 120.570 -0.263 0.000 2.969 362 I HA 0.308 4.478 4.170 0.000 0.000 0.307 362 I C -0.882 175.124 176.117 -0.184 0.000 1.149 362 I CA -0.675 60.445 61.300 -0.300 0.000 1.008 362 I CB 2.016 39.726 38.000 -0.484 0.000 1.232 362 I HN 0.523 nan 8.210 nan 0.000 0.435 363 D N 5.078 125.393 120.400 -0.143 0.000 2.686 363 D HA -0.200 4.440 4.640 0.000 0.000 0.235 363 D C 0.771 177.028 176.300 -0.072 0.000 1.160 363 D CA 1.480 55.429 54.000 -0.084 0.000 0.645 363 D CB -1.134 39.621 40.800 -0.074 0.000 1.039 363 D HN 1.164 nan 8.370 nan 0.000 0.423 364 G N -0.398 108.357 108.800 -0.074 0.000 5.155 364 G HA2 -0.410 3.550 3.960 0.000 0.000 0.239 364 G HA3 -0.410 3.550 3.960 0.000 0.000 0.239 364 G C 0.910 175.768 174.900 -0.070 0.000 1.409 364 G CA 1.376 46.439 45.100 -0.061 0.000 0.927 364 G HN 1.125 nan 8.290 nan 0.000 0.710 365 T N -1.059 113.454 114.554 -0.069 0.000 3.209 365 T HA 0.542 4.892 4.350 0.000 0.000 0.295 365 T C 0.331 174.987 174.700 -0.074 0.000 0.977 365 T CA 0.794 62.854 62.100 -0.066 0.000 0.922 365 T CB 0.769 69.607 68.868 -0.050 0.000 1.152 365 T HN 0.655 nan 8.240 nan 0.000 0.527 366 E N 1.660 121.807 120.200 -0.090 0.000 2.345 366 E HA 0.480 4.830 4.350 0.000 0.000 0.259 366 E C -0.472 176.055 176.600 -0.122 0.000 1.117 366 E CA -0.801 55.541 56.400 -0.096 0.000 0.913 366 E CB 0.712 30.354 29.700 -0.098 0.000 1.057 366 E HN 0.109 nan 8.360 nan 0.000 0.432 367 K N 1.809 122.141 120.400 -0.113 0.000 2.378 367 K HA 0.488 4.808 4.320 0.000 0.000 0.252 367 K C -0.558 175.968 176.600 -0.123 0.000 0.931 367 K CA -0.859 55.353 56.287 -0.125 0.000 0.794 367 K CB 1.959 34.402 32.500 -0.095 0.000 1.181 367 K HN 0.335 nan 8.250 nan 0.000 0.425 368 R N 0.683 121.093 120.500 -0.151 0.000 2.628 368 R HA 0.377 4.717 4.340 0.000 0.000 0.288 368 R C -0.356 175.886 176.300 -0.097 0.000 0.980 368 R CA -0.711 55.328 56.100 -0.100 0.000 0.891 368 R CB 1.991 32.245 30.300 -0.077 0.000 1.188 368 R HN 0.871 nan 8.270 nan 0.000 0.450 369 S N 0.373 116.027 115.700 -0.076 0.000 2.565 369 S HA 0.378 4.848 4.470 0.000 0.000 0.290 369 S C -0.121 174.388 174.600 -0.150 0.000 1.150 369 S CA -0.715 57.412 58.200 -0.122 0.000 1.058 369 S CB 1.580 64.722 63.200 -0.095 0.000 1.032 369 S HN 0.582 nan 8.310 nan 0.000 0.510 370 K N -0.089 120.104 120.400 -0.345 0.000 3.069 370 K HA -0.210 4.110 4.320 0.000 0.000 0.267 370 K C 0.026 176.393 176.600 -0.387 0.000 1.082 370 K CA 0.784 56.736 56.287 -0.559 0.000 0.782 370 K CB -2.023 30.398 32.500 -0.131 0.000 1.230 370 K HN 0.648 nan 8.250 nan 0.000 0.488 371 F N 0.434 120.121 119.950 -0.438 0.000 2.163 371 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 371 F C 1.204 176.972 175.800 -0.054 0.000 1.094 371 F CA 1.603 59.488 58.000 -0.192 0.000 1.290 371 F CB 0.141 39.043 39.000 -0.163 0.000 1.017 371 F HN 0.225 nan 8.300 nan 0.000 0.483 372 Y N -1.863 118.520 120.300 0.139 0.000 2.892 372 Y HA -0.338 4.212 4.550 0.000 0.000 0.465 372 Y C 0.154 176.117 175.900 0.106 0.000 1.195 372 Y CA 0.064 58.183 58.100 0.032 0.000 2.512 372 Y CB -1.758 36.673 38.460 -0.048 0.000 1.230 372 Y HN -0.308 nan 8.280 nan 0.000 0.633 373 V N 2.489 122.526 119.914 0.205 0.000 2.334 373 V HA 0.433 4.553 4.120 0.000 0.000 0.281 373 V C -0.254 175.976 176.094 0.227 0.000 1.016 373 V CA -0.650 61.713 62.300 0.105 0.000 0.832 373 V CB 1.166 32.976 31.823 -0.022 0.000 0.999 373 V HN 0.409 nan 8.190 nan 0.000 0.439 374 Q N 3.482 123.540 119.800 0.430 0.000 2.399 374 Q HA 0.566 4.906 4.340 0.000 0.000 0.276 374 Q C -0.233 176.166 176.000 0.665 0.000 1.098 374 Q CA -1.063 54.999 55.803 0.432 0.000 0.827 374 Q CB 2.820 31.731 28.738 0.287 0.000 1.386 374 Q HN 0.813 nan 8.270 nan 0.000 0.443 375 R N 0.920 121.730 120.500 0.518 0.000 2.643 375 R HA 0.098 4.438 4.340 0.000 0.000 0.270 375 R C -0.162 176.353 176.300 0.360 0.000 1.061 375 R CA -0.004 56.325 56.100 0.382 0.000 1.107 375 R CB 0.106 30.506 30.300 0.167 0.000 0.999 375 R HN 0.826 nan 8.270 nan 0.000 0.460 376 N N -0.074 118.781 118.700 0.258 0.000 2.741 376 N HA -0.200 4.540 4.740 0.000 0.000 0.250 376 N C -1.823 173.856 175.510 0.281 0.000 1.115 376 N CA 1.144 54.250 53.050 0.093 0.000 0.724 376 N CB -1.145 36.904 38.487 -0.730 0.000 1.090 376 N HN 0.631 nan 8.380 nan 0.000 0.558 377 Y N -0.129 120.553 120.300 0.637 0.000 2.524 377 Y HA 0.529 5.079 4.550 0.000 0.000 0.344 377 Y C 0.628 176.632 175.900 0.174 0.000 1.012 377 Y CA -0.752 57.585 58.100 0.396 0.000 1.068 377 Y CB 1.461 40.062 38.460 0.234 0.000 1.249 377 Y HN -0.191 nan 8.280 nan 0.000 0.468 378 K N 2.312 122.765 120.400 0.089 0.000 2.185 378 K HA 0.382 4.702 4.320 0.000 0.000 0.269 378 K C -1.752 174.778 176.600 -0.117 0.000 0.987 378 K CA -0.741 55.474 56.287 -0.120 0.000 0.865 378 K CB 1.190 33.526 32.500 -0.273 0.000 1.090 378 K HN 0.559 nan 8.250 nan 0.000 0.450 379 Y N 1.457 121.758 120.300 0.001 0.000 2.331 379 Y HA 0.180 4.730 4.550 0.000 0.000 0.338 379 Y C -0.096 175.795 175.900 -0.015 0.000 0.976 379 Y CA -0.611 57.496 58.100 0.012 0.000 1.137 379 Y CB 1.406 39.899 38.460 0.054 0.000 1.172 379 Y HN 0.476 nan 8.280 nan 0.000 0.478 380 E N 4.468 124.708 120.200 0.067 0.000 2.102 380 E HA 0.446 4.796 4.350 0.000 0.000 0.263 380 E C -1.013 175.609 176.600 0.036 0.000 0.894 380 E CA -0.238 56.182 56.400 0.033 0.000 0.746 380 E CB 1.202 30.894 29.700 -0.013 0.000 1.129 380 E HN 0.525 nan 8.360 nan 0.000 0.416 381 I N 2.280 122.880 120.570 0.051 0.000 2.321 381 I HA 0.254 4.424 4.170 0.000 0.000 0.291 381 I C -0.245 175.879 176.117 0.011 0.000 0.998 381 I CA -0.483 60.837 61.300 0.033 0.000 1.227 381 I CB 1.571 39.598 38.000 0.045 0.000 1.368 381 I HN 0.328 nan 8.210 nan 0.000 0.466 382 S N 7.347 123.040 115.700 -0.011 0.000 2.498 382 S HA 0.590 5.060 4.470 0.000 0.000 0.317 382 S C -0.334 174.239 174.600 -0.045 0.000 1.090 382 S CA -0.634 57.552 58.200 -0.023 0.000 1.089 382 S CB 1.169 64.354 63.200 -0.024 0.000 0.997 382 S HN 0.356 nan 8.310 nan 0.000 0.470 383 L N 2.715 123.899 121.223 -0.065 0.000 2.309 383 L HA 0.534 4.874 4.340 0.000 0.000 0.282 383 L C -0.004 176.781 176.870 -0.142 0.000 1.036 383 L CA -0.507 54.263 54.840 -0.117 0.000 0.806 383 L CB 1.574 43.533 42.059 -0.167 0.000 1.220 383 L HN 0.485 nan 8.230 nan 0.000 0.429 384 T N 3.964 118.428 114.554 -0.149 0.000 2.809 384 T HA 0.508 4.858 4.350 0.000 0.000 0.296 384 T C -0.057 174.512 174.700 -0.219 0.000 1.015 384 T CA -0.266 61.748 62.100 -0.142 0.000 0.954 384 T CB 0.644 69.463 68.868 -0.082 0.000 0.950 384 T HN 0.254 nan 8.240 nan 0.000 0.450 385 I N 4.675 125.057 120.570 -0.314 0.000 2.325 385 I HA 0.340 4.510 4.170 0.000 0.000 0.291 385 I C 1.124 177.136 176.117 -0.176 0.000 1.019 385 I CA -0.310 60.714 61.300 -0.460 0.000 1.302 385 I CB 1.004 38.471 38.000 -0.889 0.000 1.401 385 I HN 0.699 nan 8.210 nan 0.000 0.485 386 I N 2.675 123.167 120.570 -0.131 0.000 4.050 386 I HA 0.684 4.854 4.170 0.000 0.000 0.327 386 I C 0.383 176.574 176.117 0.123 0.000 1.473 386 I CA -0.195 61.130 61.300 0.041 0.000 1.124 386 I CB 0.394 38.407 38.000 0.023 0.000 1.129 386 I HN 0.580 nan 8.210 nan 0.000 0.428 387 G N 1.052 109.707 108.800 -0.242 0.000 2.349 387 G HA2 0.391 4.351 3.960 0.000 0.000 0.294 387 G HA3 0.391 4.351 3.960 0.000 0.000 0.294 387 G C -3.476 170.803 174.900 -1.034 0.000 1.380 387 G CA -0.872 43.963 45.100 -0.441 0.000 0.811 387 G HN -0.145 nan 8.290 nan 0.000 0.519 388 P HA 0.392 nan 4.420 nan 0.000 0.271 388 P C 0.679 177.781 177.300 -0.330 0.000 1.216 388 P CA 0.327 63.158 63.100 -0.449 0.000 0.776 388 P CB 1.202 32.755 31.700 -0.246 0.000 0.881 389 G N 0.993 109.522 108.800 -0.451 0.000 2.510 389 G HA2 0.356 4.316 3.960 0.000 0.000 0.280 389 G HA3 0.356 4.316 3.960 0.000 0.000 0.280 389 G C -0.437 174.226 174.900 -0.396 0.000 1.386 389 G CA -0.350 44.227 45.100 -0.871 0.000 1.047 389 G HN 0.511 nan 8.290 nan 0.000 0.527 390 S N -1.665 113.840 115.700 -0.326 0.000 2.585 390 S HA 0.207 4.678 4.470 0.000 0.000 0.277 390 S C 1.024 175.609 174.600 -0.025 0.000 1.241 390 S CA -0.365 57.745 58.200 -0.149 0.000 1.041 390 S CB 1.229 64.341 63.200 -0.147 0.000 0.987 390 S HN 0.554 nan 8.310 nan 0.000 0.512 391 E N 1.877 122.069 120.200 -0.014 0.000 2.418 391 E HA 0.058 4.408 4.350 0.000 0.000 0.197 391 E C 0.472 177.132 176.600 0.101 0.000 1.026 391 E CA 0.520 56.955 56.400 0.059 0.000 0.862 391 E CB -0.140 29.569 29.700 0.014 0.000 0.799 391 E HN 0.699 nan 8.360 nan 0.000 0.518 392 I N -3.859 116.673 120.570 -0.065 0.000 2.785 392 I HA 0.333 4.503 4.170 0.000 0.000 0.302 392 I C -2.338 173.394 176.117 -0.641 0.000 1.069 392 I CA -2.654 58.432 61.300 -0.356 0.000 1.045 392 I CB 2.424 40.243 38.000 -0.301 0.000 1.236 392 I HN -0.325 nan 8.210 nan 0.000 0.429 393 P HA -0.050 nan 4.420 nan 0.000 0.221 393 P C 0.513 177.439 177.300 -0.624 0.000 1.155 393 P CA 1.310 63.646 63.100 -1.275 0.000 0.812 393 P CB 0.070 30.592 31.700 -1.965 0.000 0.801 394 Y N -0.519 119.567 120.300 -0.357 0.000 2.636 394 Y HA 0.377 4.927 4.550 0.000 0.000 0.260 394 Y C 0.341 175.975 175.900 -0.444 0.000 1.177 394 Y CA -1.091 56.881 58.100 -0.214 0.000 1.209 394 Y CB 0.048 38.402 38.460 -0.177 0.000 1.166 394 Y HN -0.095 nan 8.280 nan 0.000 0.531 395 D N 0.029 120.164 120.400 -0.442 0.000 2.661 395 D HA 0.303 4.943 4.640 0.000 0.000 0.228 395 D C -2.819 173.137 176.300 -0.573 0.000 1.183 395 D CA -1.287 52.280 54.000 -0.721 0.000 0.844 395 D CB 3.452 43.997 40.800 -0.425 0.000 1.555 395 D HN -0.160 nan 8.370 nan 0.000 0.453 399 S N 0.328 116.010 115.700 -0.031 0.000 2.537 399 S HA 0.321 4.791 4.470 0.000 0.000 0.270 399 S C 0.529 175.131 174.600 0.004 0.000 1.142 399 S CA 0.060 58.260 58.200 -0.001 0.000 0.870 399 S CB 1.891 65.098 63.200 0.011 0.000 1.112 399 S HN 0.409 nan 8.310 nan 0.000 0.466 400 T N -0.216 114.370 114.554 0.053 0.000 2.759 400 T HA -0.125 4.225 4.350 0.000 0.000 0.269 400 T C 0.684 175.447 174.700 0.106 0.000 1.042 400 T CA 1.463 63.620 62.100 0.095 0.000 1.140 400 T CB -0.631 68.328 68.868 0.152 0.000 0.864 400 T HN 0.665 nan 8.240 nan 0.000 0.455 401 N N 0.490 119.236 118.700 0.077 0.000 2.714 401 N HA -0.126 4.614 4.740 0.000 0.000 0.250 401 N C -0.702 174.846 175.510 0.063 0.000 1.117 401 N CA 0.890 53.980 53.050 0.067 0.000 0.719 401 N CB -1.759 36.745 38.487 0.027 0.000 1.081 401 N HN 0.613 nan 8.380 nan 0.000 0.557 402 V N -0.837 119.112 119.914 0.059 0.000 2.808 402 V HA 0.699 4.819 4.120 0.000 0.000 0.308 402 V C -0.913 175.165 176.094 -0.026 0.000 1.099 402 V CA -0.465 61.815 62.300 -0.035 0.000 0.920 402 V CB 2.299 34.126 31.823 0.007 0.000 1.014 402 V HN 0.206 nan 8.190 nan 0.000 0.425 403 S N 4.954 120.614 115.700 -0.067 0.000 2.500 403 S HA 0.919 5.389 4.470 0.000 0.000 0.301 403 S C -0.485 174.075 174.600 -0.065 0.000 1.092 403 S CA 0.172 58.341 58.200 -0.052 0.000 1.030 403 S CB 1.490 64.661 63.200 -0.049 0.000 1.031 403 S HN 1.728 nan 8.310 nan 0.000 0.483 404 A N 2.834 125.620 122.820 -0.056 0.000 2.365 404 A HA 0.793 5.113 4.320 0.000 0.000 0.318 404 A C -0.420 177.131 177.584 -0.055 0.000 1.091 404 A CA -0.698 51.305 52.037 -0.057 0.000 0.763 404 A CB 1.773 20.741 19.000 -0.053 0.000 1.248 404 A HN 0.837 nan 8.150 nan 0.000 0.442 405 S N 1.446 117.117 115.700 -0.050 0.000 2.552 405 S HA 0.590 5.060 4.470 0.000 0.000 0.314 405 S C -1.103 173.472 174.600 -0.041 0.000 1.099 405 S CA -0.400 57.769 58.200 -0.051 0.000 1.070 405 S CB 0.647 63.818 63.200 -0.048 0.000 0.998 405 S HN 0.856 nan 8.310 nan 0.000 0.474 406 V N 6.507 126.393 119.914 -0.047 0.000 2.350 406 V HA 0.451 4.571 4.120 0.000 0.000 0.285 406 V C -0.171 175.878 176.094 -0.075 0.000 1.014 406 V CA -0.782 61.503 62.300 -0.025 0.000 0.831 406 V CB 1.358 33.190 31.823 0.016 0.000 1.000 406 V HN 0.784 nan 8.190 nan 0.000 0.433 407 K N 3.529 123.882 120.400 -0.078 0.000 2.201 407 K HA 0.670 4.990 4.320 0.000 0.000 0.278 407 K C -0.912 175.567 176.600 -0.202 0.000 1.027 407 K CA -0.536 55.671 56.287 -0.133 0.000 0.909 407 K CB 2.127 34.569 32.500 -0.096 0.000 1.062 407 K HN 0.441 nan 8.250 nan 0.000 0.465 408 V N 3.908 123.628 119.914 -0.323 0.000 2.417 408 V HA 0.235 4.355 4.120 0.000 0.000 0.291 408 V C -0.372 175.566 176.094 -0.261 0.000 1.024 408 V CA -0.704 61.314 62.300 -0.470 0.000 0.861 408 V CB 1.535 32.862 31.823 -0.827 0.000 0.985 408 V HN 0.715 nan 8.190 nan 0.000 0.436 409 E N 5.819 125.954 120.200 -0.109 0.000 2.234 409 E HA 0.433 4.783 4.350 0.000 0.000 0.266 409 E C -2.816 173.946 176.600 0.269 0.000 0.877 409 E CA -2.132 54.296 56.400 0.048 0.000 0.758 409 E CB 2.403 32.113 29.700 0.016 0.000 1.170 409 E HN 0.343 nan 8.360 nan 0.000 0.415 410 P HA -0.047 nan 4.420 nan 0.000 0.267 410 P C -0.265 177.248 177.300 0.356 0.000 1.200 410 P CA -0.193 63.147 63.100 0.400 0.000 0.772 410 P CB 0.634 32.542 31.700 0.347 0.000 0.855 411 W N 3.284 124.655 121.300 0.117 0.000 2.367 411 W HA 0.376 5.036 4.660 0.000 0.000 0.329 411 W C 0.353 176.884 176.519 0.020 0.000 1.066 411 W CA 0.878 58.257 57.345 0.057 0.000 1.435 411 W CB -1.301 28.167 29.460 0.014 0.000 1.296 411 W HN 0.904 nan 8.180 nan 0.000 0.401 412 N N 0.000 118.956 118.700 0.427 0.000 1.763 412 N HA 0.000 4.740 4.740 0.000 0.000 0.220 412 N CA 0.000 53.206 53.050 0.260 0.000 0.885 412 N CB 0.000 38.615 38.487 0.214 0.000 1.341 412 N HN 0.000 nan 8.380 nan 0.000 0.667