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 1p8n_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFAVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.645 176.600 0.074 0.000 0.988 6 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 6 K CB 0.000 32.514 32.500 0.024 0.000 1.064 7 P HA 0.363 nan 4.420 nan 0.000 0.275 7 P C -0.767 176.559 177.300 0.044 0.000 1.228 7 P CA -0.394 62.749 63.100 0.072 0.000 0.786 7 P CB 0.491 32.221 31.700 0.049 0.000 0.927 8 I N 2.225 122.772 120.570 -0.038 0.000 2.478 8 I HA 0.298 4.470 4.170 0.002 0.000 0.287 8 I C 0.035 176.094 176.117 -0.096 0.000 1.042 8 I CA -0.568 60.630 61.300 -0.169 0.000 1.067 8 I CB 1.688 39.444 38.000 -0.407 0.000 1.233 8 I HN 0.365 nan 8.210 nan 0.000 0.431 9 E N 6.133 126.296 120.200 -0.062 0.000 2.207 9 E HA 0.472 4.823 4.350 0.002 0.000 0.250 9 E C -1.026 175.569 176.600 -0.009 0.000 0.890 9 E CA -0.632 55.760 56.400 -0.013 0.000 0.749 9 E CB 1.030 30.742 29.700 0.019 0.000 1.193 9 E HN 0.341 nan 8.360 nan 0.000 0.423 10 I N 4.774 125.344 120.570 0.000 0.000 2.588 10 I HA 0.130 4.302 4.170 0.002 0.000 0.283 10 I C -0.015 176.127 176.117 0.042 0.000 1.119 10 I CA 0.364 61.673 61.300 0.015 0.000 1.419 10 I CB 0.739 38.746 38.000 0.012 0.000 1.394 10 I HN 0.563 nan 8.210 nan 0.000 0.562 11 I N 5.700 126.286 120.570 0.026 0.000 2.521 11 I HA 0.333 4.505 4.170 0.002 0.000 0.277 11 I C 0.613 176.758 176.117 0.046 0.000 1.054 11 I CA -0.442 60.862 61.300 0.007 0.000 1.117 11 I CB 1.150 39.113 38.000 -0.062 0.000 1.217 11 I HN 0.685 nan 8.210 nan 0.000 0.469 12 G N 4.185 113.024 108.800 0.064 0.000 2.491 12 G HA2 0.471 4.432 3.960 0.002 0.000 0.238 12 G HA3 0.471 4.432 3.960 0.002 0.000 0.238 12 G C -0.015 174.959 174.900 0.122 0.000 1.277 12 G CA -0.096 45.054 45.100 0.084 0.000 0.851 12 G HN 0.750 nan 8.290 nan 0.000 0.573 13 A N 3.252 126.206 122.820 0.223 0.000 3.300 13 A HA 0.590 4.911 4.320 0.002 0.000 0.300 13 A C -2.352 175.552 177.584 0.534 0.000 1.099 13 A CA -0.935 51.384 52.037 0.470 0.000 0.846 13 A CB 1.358 20.593 19.000 0.391 0.000 1.255 13 A HN 0.444 nan 8.150 nan 0.000 0.519 14 P HA 0.142 nan 4.420 nan 0.000 0.238 14 P C -0.710 176.880 177.300 0.484 0.000 1.729 14 P CA 0.452 63.785 63.100 0.389 0.000 1.055 14 P CB -0.656 31.196 31.700 0.254 0.000 1.980 15 F N 1.765 121.802 119.950 0.145 0.000 2.470 15 F HA 0.428 4.956 4.527 0.002 0.000 0.329 15 F C 1.179 176.962 175.800 -0.029 0.000 1.072 15 F CA -0.271 57.683 58.000 -0.077 0.000 0.989 15 F CB 2.022 40.783 39.000 -0.398 0.000 1.193 15 F HN 0.067 nan 8.300 nan 0.000 0.481 16 S N 0.999 116.228 115.700 -0.786 0.000 2.700 16 S HA 0.139 4.611 4.470 0.002 0.000 0.272 16 S C 0.918 175.154 174.600 -0.608 0.000 1.052 16 S CA -0.389 57.520 58.200 -0.486 0.000 1.317 16 S CB -0.036 63.007 63.200 -0.262 0.000 1.212 16 S HN 0.527 nan 8.310 nan 0.000 0.675 17 K N 2.368 122.099 120.400 -1.116 0.000 2.442 17 K HA 0.237 4.559 4.320 0.002 0.000 0.198 17 K C 1.819 178.292 176.600 -0.212 0.000 1.044 17 K CA 1.025 56.969 56.287 -0.571 0.000 0.948 17 K CB -0.894 31.331 32.500 -0.459 0.000 0.762 17 K HN 0.558 nan 8.250 nan 0.000 0.472 18 G N 0.286 109.022 108.800 -0.107 0.000 2.559 18 G HA2 -0.162 3.800 3.960 0.002 0.000 0.216 18 G HA3 -0.162 3.800 3.960 0.002 0.000 0.216 18 G C 0.180 174.992 174.900 -0.146 0.000 1.126 18 G CA 0.656 45.800 45.100 0.073 0.000 0.778 18 G HN 0.436 nan 8.290 nan 0.000 0.543 19 Q N -2.058 117.580 119.800 -0.271 0.000 2.648 19 Q HA 0.461 4.803 4.340 0.002 0.000 0.300 19 Q C -2.437 173.430 176.000 -0.220 0.000 0.954 19 Q CA -1.411 54.159 55.803 -0.388 0.000 0.757 19 Q CB 1.224 29.476 28.738 -0.810 0.000 1.482 19 Q HN -0.063 nan 8.270 nan 0.000 0.437 20 P HA -0.071 nan 4.420 nan 0.000 0.215 20 P C -0.502 176.746 177.300 -0.087 0.000 1.157 20 P CA 0.832 63.873 63.100 -0.099 0.000 0.856 20 P CB 0.254 31.917 31.700 -0.063 0.000 0.786 21 R N 0.942 121.392 120.500 -0.083 0.000 2.458 21 R HA 0.363 4.704 4.340 0.002 0.000 0.303 21 R C 0.910 177.172 176.300 -0.064 0.000 1.013 21 R CA -0.000 56.066 56.100 -0.056 0.000 1.026 21 R CB 0.043 30.323 30.300 -0.034 0.000 0.948 21 R HN 0.151 nan 8.270 nan 0.000 0.417 22 G N 0.378 109.148 108.800 -0.051 0.000 2.395 22 G HA2 0.463 4.424 3.960 0.002 0.000 0.283 22 G HA3 0.463 4.424 3.960 0.002 0.000 0.283 22 G C 0.677 175.559 174.900 -0.030 0.000 1.178 22 G CA 0.218 45.287 45.100 -0.051 0.000 0.837 22 G HN 0.679 nan 8.290 nan 0.000 0.518 23 G N -0.489 108.296 108.800 -0.026 0.000 2.901 23 G HA2 -0.150 3.812 3.960 0.002 0.000 0.194 23 G HA3 -0.150 3.812 3.960 0.002 0.000 0.194 23 G C 1.381 176.284 174.900 0.006 0.000 1.020 23 G CA 0.834 45.930 45.100 -0.005 0.000 0.787 23 G HN 1.536 nan 8.290 nan 0.000 0.477 24 V N 1.163 121.078 119.914 0.001 0.000 2.720 24 V HA -0.047 4.075 4.120 0.002 0.000 0.256 24 V C 2.525 178.645 176.094 0.044 0.000 1.082 24 V CA 2.486 64.800 62.300 0.024 0.000 1.101 24 V CB -0.525 31.312 31.823 0.024 0.000 0.693 24 V HN 0.617 nan 8.190 nan 0.000 0.479 25 E N 1.816 122.036 120.200 0.033 0.000 2.347 25 E HA -0.211 4.141 4.350 0.002 0.000 0.196 25 E C 1.771 178.417 176.600 0.076 0.000 1.008 25 E CA 1.171 57.617 56.400 0.075 0.000 0.852 25 E CB -0.397 29.341 29.700 0.063 0.000 0.783 25 E HN 0.670 nan 8.360 nan 0.000 0.505 26 K N 0.660 121.090 120.400 0.050 0.000 2.432 26 K HA 0.071 4.392 4.320 0.002 0.000 0.196 26 K C 2.040 178.668 176.600 0.046 0.000 1.038 26 K CA 0.528 56.841 56.287 0.043 0.000 0.986 26 K CB -0.115 32.403 32.500 0.029 0.000 0.782 26 K HN 0.254 nan 8.250 nan 0.000 0.485 27 G N 3.052 111.883 108.800 0.052 0.000 2.631 27 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 27 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 27 G C -1.033 173.897 174.900 0.050 0.000 1.214 27 G CA 0.839 45.969 45.100 0.050 0.000 0.785 27 G HN 0.186 nan 8.290 nan 0.000 0.596 28 P HA -0.186 nan 4.420 nan 0.000 0.217 28 P C 2.175 179.500 177.300 0.042 0.000 1.158 28 P CA 2.436 65.571 63.100 0.059 0.000 0.887 28 P CB -0.255 31.492 31.700 0.079 0.000 0.792 29 A N -0.835 122.009 122.820 0.040 0.000 2.015 29 A HA -0.022 4.300 4.320 0.002 0.000 0.219 29 A C 2.251 179.849 177.584 0.023 0.000 1.163 29 A CA 1.766 53.820 52.037 0.029 0.000 0.646 29 A CB -1.355 17.662 19.000 0.028 0.000 0.806 29 A HN 0.205 nan 8.150 nan 0.000 0.448 30 A N -0.212 122.624 122.820 0.026 0.000 1.929 30 A HA 0.056 4.378 4.320 0.002 0.000 0.216 30 A C 2.096 179.690 177.584 0.017 0.000 1.176 30 A CA 1.302 53.352 52.037 0.021 0.000 0.628 30 A CB -0.465 18.549 19.000 0.023 0.000 0.816 30 A HN 0.456 nan 8.150 nan 0.000 0.444 31 L N -1.256 119.978 121.223 0.019 0.000 2.109 31 L HA -0.084 4.257 4.340 0.002 0.000 0.207 31 L C 2.823 179.700 176.870 0.011 0.000 1.086 31 L CA 0.877 55.725 54.840 0.013 0.000 0.760 31 L CB -0.415 41.651 42.059 0.012 0.000 0.910 31 L HN 0.321 nan 8.230 nan 0.000 0.437 32 R N -0.011 120.497 120.500 0.014 0.000 2.093 32 R HA -0.122 4.219 4.340 0.002 0.000 0.224 32 R C 2.245 178.550 176.300 0.008 0.000 1.101 32 R CA 0.684 56.790 56.100 0.011 0.000 0.979 32 R CB -0.179 30.129 30.300 0.013 0.000 0.877 32 R HN 0.042 nan 8.270 nan 0.000 0.441 33 K N 1.489 121.895 120.400 0.010 0.000 2.074 33 K HA -0.121 4.201 4.320 0.002 0.000 0.209 33 K C 1.535 178.139 176.600 0.007 0.000 1.048 33 K CA 1.886 58.178 56.287 0.008 0.000 0.926 33 K CB -0.416 32.090 32.500 0.010 0.000 0.713 33 K HN 0.165 nan 8.250 nan 0.000 0.444 34 A N -0.662 122.162 122.820 0.007 0.000 2.261 34 A HA 0.290 4.612 4.320 0.002 0.000 0.208 34 A C 1.020 178.606 177.584 0.004 0.000 1.223 34 A CA 0.759 52.799 52.037 0.005 0.000 0.833 34 A CB -0.889 18.114 19.000 0.006 0.000 0.830 34 A HN 0.519 nan 8.150 nan 0.000 0.483 35 G N -0.952 107.850 108.800 0.003 0.000 2.225 35 G HA2 -0.242 3.719 3.960 0.002 0.000 0.264 35 G HA3 -0.242 3.719 3.960 0.002 0.000 0.264 35 G C 0.615 175.515 174.900 0.000 0.000 1.060 35 G CA 0.501 45.602 45.100 0.002 0.000 0.833 35 G HN 0.997 nan 8.290 nan 0.000 0.498 36 L N -0.011 121.213 121.223 0.000 0.000 1.994 36 L HA 0.016 4.357 4.340 0.002 0.000 0.208 36 L C 2.736 179.603 176.870 -0.005 0.000 1.071 36 L CA 2.863 57.702 54.840 -0.001 0.000 0.745 36 L CB -0.781 41.278 42.059 0.000 0.000 0.892 36 L HN 0.316 nan 8.230 nan 0.000 0.431 37 V N -0.109 119.802 119.914 -0.006 0.000 2.295 37 V HA -0.264 3.858 4.120 0.002 0.000 0.246 37 V C 2.620 178.706 176.094 -0.013 0.000 1.049 37 V CA 1.903 64.195 62.300 -0.013 0.000 1.024 37 V CB -0.820 30.997 31.823 -0.010 0.000 0.648 37 V HN 0.428 nan 8.190 nan 0.000 0.447 38 E N 0.321 120.517 120.200 -0.007 0.000 2.118 38 E HA -0.206 4.145 4.350 0.002 0.000 0.195 38 E C 2.209 178.808 176.600 -0.002 0.000 0.992 38 E CA 1.298 57.696 56.400 -0.004 0.000 0.804 38 E CB -0.307 29.393 29.700 -0.001 0.000 0.741 38 E HN 0.557 nan 8.360 nan 0.000 0.458 39 K N 0.009 120.408 120.400 -0.002 0.000 2.097 39 K HA -0.018 4.304 4.320 0.002 0.000 0.205 39 K C 2.114 178.713 176.600 -0.002 0.000 1.050 39 K CA 0.763 57.050 56.287 -0.000 0.000 0.938 39 K CB -0.150 32.349 32.500 -0.001 0.000 0.718 39 K HN 0.125 nan 8.250 nan 0.000 0.442 40 L N 1.097 122.314 121.223 -0.011 0.000 2.191 40 L HA -0.174 4.168 4.340 0.002 0.000 0.212 40 L C 2.032 178.889 176.870 -0.022 0.000 1.103 40 L CA 1.226 56.050 54.840 -0.026 0.000 0.769 40 L CB -0.171 41.850 42.059 -0.063 0.000 0.908 40 L HN 0.136 nan 8.230 nan 0.000 0.438 41 K N -0.184 120.209 120.400 -0.012 0.000 2.366 41 K HA -0.096 4.226 4.320 0.002 0.000 0.198 41 K C 1.478 178.087 176.600 0.015 0.000 1.044 41 K CA 0.589 56.876 56.287 -0.000 0.000 0.973 41 K CB 0.099 32.597 32.500 -0.003 0.000 0.767 41 K HN 0.348 nan 8.250 nan 0.000 0.475 42 E N 0.922 121.132 120.200 0.015 0.000 2.511 42 E HA -0.058 4.293 4.350 0.002 0.000 0.196 42 E C 0.598 177.219 176.600 0.035 0.000 1.066 42 E CA 0.408 56.822 56.400 0.023 0.000 0.871 42 E CB 0.178 29.889 29.700 0.019 0.000 0.863 42 E HN 0.313 nan 8.360 nan 0.000 0.520 43 T N -1.620 112.962 114.554 0.047 0.000 2.862 43 T HA 0.086 4.437 4.350 0.002 0.000 0.276 43 T C 1.055 175.817 174.700 0.102 0.000 0.974 43 T CA -0.712 61.438 62.100 0.082 0.000 0.966 43 T CB 1.350 70.290 68.868 0.120 0.000 1.072 43 T HN 0.096 nan 8.240 nan 0.000 0.538 44 E N -0.875 119.398 120.200 0.122 0.000 2.515 44 E HA -0.003 4.348 4.350 0.002 0.000 0.201 44 E C -0.548 176.030 176.600 -0.036 0.000 1.071 44 E CA 0.261 56.681 56.400 0.034 0.000 0.880 44 E CB -0.440 29.258 29.700 -0.004 0.000 0.828 44 E HN 0.627 nan 8.360 nan 0.000 0.540 45 Y N 0.981 121.264 120.300 -0.028 0.000 2.432 45 Y HA 0.272 4.823 4.550 0.001 0.000 0.322 45 Y C 0.632 176.487 175.900 -0.074 0.000 1.246 45 Y CA -1.155 56.907 58.100 -0.064 0.000 1.268 45 Y CB 0.922 39.293 38.460 -0.148 0.000 1.276 45 Y HN -0.102 nan 8.280 nan 0.000 0.499 46 N N 0.893 119.652 118.700 0.097 0.000 2.422 46 N HA 0.333 5.074 4.740 0.002 0.000 0.266 46 N C -1.623 173.893 175.510 0.009 0.000 1.007 46 N CA -0.105 52.964 53.050 0.032 0.000 0.941 46 N CB 1.479 39.974 38.487 0.013 0.000 1.115 46 N HN 0.237 nan 8.380 nan 0.000 0.492 47 V N 3.449 123.354 119.914 -0.015 0.000 2.417 47 V HA 0.432 4.554 4.120 0.002 0.000 0.291 47 V C 0.340 176.418 176.094 -0.026 0.000 1.024 47 V CA -0.723 61.551 62.300 -0.044 0.000 0.861 47 V CB 1.771 33.558 31.823 -0.060 0.000 0.985 47 V HN 0.504 nan 8.190 nan 0.000 0.436 48 R N 2.947 123.433 120.500 -0.023 0.000 2.435 48 R HA 0.314 4.656 4.340 0.002 0.000 0.308 48 R C -1.287 175.017 176.300 0.005 0.000 0.975 48 R CA -0.583 55.513 56.100 -0.007 0.000 0.867 48 R CB 1.374 31.676 30.300 0.003 0.000 1.171 48 R HN 0.769 nan 8.270 nan 0.000 0.470 49 D N 2.139 122.541 120.400 0.002 0.000 2.348 49 D HA -0.015 4.626 4.640 0.002 0.000 0.253 49 D C 0.716 177.039 176.300 0.037 0.000 1.161 49 D CA 0.174 54.186 54.000 0.020 0.000 0.876 49 D CB 0.874 41.677 40.800 0.005 0.000 1.160 49 D HN 0.615 nan 8.370 nan 0.000 0.459 50 H N 3.511 122.568 119.070 -0.021 0.000 2.512 50 H HA 0.140 4.697 4.556 0.002 0.000 0.279 50 H C 0.755 176.066 175.328 -0.028 0.000 0.999 50 H CA 1.340 57.374 56.048 -0.023 0.000 1.283 50 H CB 0.366 30.116 29.762 -0.020 0.000 1.421 50 H HN 0.663 nan 8.280 nan 0.000 0.554 51 G N 0.949 109.806 108.800 0.096 0.000 2.603 51 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 51 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 51 G C -1.525 173.431 174.900 0.094 0.000 1.286 51 G CA -0.229 44.896 45.100 0.043 0.000 0.871 51 G HN 0.318 nan 8.290 nan 0.000 0.568 52 D N 0.457 120.875 120.400 0.031 0.000 2.225 52 D HA 0.498 5.140 4.640 0.002 0.000 0.248 52 D C 1.130 177.386 176.300 -0.074 0.000 1.096 52 D CA -0.148 53.853 54.000 0.002 0.000 0.863 52 D CB 1.291 42.093 40.800 0.004 0.000 1.156 52 D HN 0.504 nan 8.370 nan 0.000 0.450 53 L N 1.095 122.207 121.223 -0.185 0.000 2.467 53 L HA 0.289 4.631 4.340 0.002 0.000 0.270 53 L C 0.741 177.270 176.870 -0.569 0.000 1.205 53 L CA -0.417 54.185 54.840 -0.397 0.000 0.828 53 L CB 0.428 42.112 42.059 -0.625 0.000 1.101 53 L HN 0.334 nan 8.230 nan 0.000 0.479 54 A N 3.261 125.819 122.820 -0.437 0.000 2.280 54 A HA 0.575 4.896 4.320 0.002 0.000 0.320 54 A C -0.825 176.579 177.584 -0.300 0.000 1.366 54 A CA -0.422 51.443 52.037 -0.287 0.000 0.938 54 A CB -0.206 18.719 19.000 -0.125 0.000 1.157 54 A HN 0.424 nan 8.150 nan 0.000 0.536 55 F N 2.847 122.836 119.950 0.064 0.000 2.421 55 F HA 0.346 4.874 4.527 0.002 0.000 0.358 55 F C 0.812 176.653 175.800 0.069 0.000 1.115 55 F CA -0.675 57.368 58.000 0.072 0.000 1.160 55 F CB 1.186 40.290 39.000 0.173 0.000 1.123 55 F HN 0.442 nan 8.300 nan 0.000 0.508 56 V N 0.603 120.639 119.914 0.204 0.000 2.521 56 V HA 0.192 4.314 4.120 0.002 0.000 0.286 56 V C 0.148 176.327 176.094 0.141 0.000 1.034 56 V CA -0.683 61.692 62.300 0.125 0.000 1.045 56 V CB 0.703 32.565 31.823 0.065 0.000 0.974 56 V HN 0.567 nan 8.190 nan 0.000 0.480 57 D N 3.814 124.286 120.400 0.119 0.000 2.317 57 D HA 0.263 4.905 4.640 0.002 0.000 0.252 57 D C -0.229 176.117 176.300 0.077 0.000 1.174 57 D CA -0.024 54.041 54.000 0.109 0.000 0.866 57 D CB 1.832 42.685 40.800 0.088 0.000 1.127 57 D HN 0.541 nan 8.370 nan 0.000 0.467 58 V N 7.231 127.191 119.914 0.077 0.000 2.415 58 V HA 0.132 4.254 4.120 0.002 0.000 0.267 58 V C -1.608 174.518 176.094 0.054 0.000 1.042 58 V CA -1.107 61.228 62.300 0.058 0.000 1.000 58 V CB 0.733 32.590 31.823 0.055 0.000 1.015 58 V HN 0.459 nan 8.190 nan 0.000 0.478 59 P HA 0.126 nan 4.420 nan 0.000 0.271 59 P C 0.163 177.489 177.300 0.043 0.000 1.218 59 P CA -0.153 62.971 63.100 0.040 0.000 0.780 59 P CB 0.307 32.028 31.700 0.034 0.000 0.901 60 N N 0.439 119.164 118.700 0.041 0.000 2.738 60 N HA -0.187 4.555 4.740 0.002 0.000 0.249 60 N C -0.362 175.182 175.510 0.055 0.000 1.047 60 N CA 0.601 53.677 53.050 0.044 0.000 0.707 60 N CB -1.628 36.883 38.487 0.040 0.000 0.937 60 N HN 0.413 nan 8.380 nan 0.000 0.545 61 D N 0.241 120.677 120.400 0.060 0.000 2.671 61 D HA 0.094 4.735 4.640 0.002 0.000 0.228 61 D C -0.453 175.899 176.300 0.086 0.000 1.102 61 D CA 0.207 54.253 54.000 0.077 0.000 1.044 61 D CB -0.450 40.397 40.800 0.079 0.000 1.113 61 D HN 0.288 nan 8.370 nan 0.000 0.480 62 S N 2.254 118.007 115.700 0.089 0.000 2.563 62 S HA 0.115 4.587 4.470 0.002 0.000 0.284 62 S C -2.096 172.580 174.600 0.127 0.000 1.331 62 S CA -0.776 57.479 58.200 0.093 0.000 1.047 62 S CB 0.662 63.914 63.200 0.088 0.000 0.859 62 S HN 0.384 nan 8.310 nan 0.000 0.514 63 P HA 0.208 nan 4.420 nan 0.000 0.274 63 P C -0.852 176.568 177.300 0.200 0.000 1.231 63 P CA -0.328 62.859 63.100 0.146 0.000 0.790 63 P CB 0.322 32.077 31.700 0.093 0.000 0.951 64 F N 3.563 123.565 119.950 0.086 0.000 2.303 64 F HA 0.208 4.736 4.527 0.002 0.000 0.368 64 F C 1.206 177.051 175.800 0.075 0.000 1.105 64 F CA 0.263 58.318 58.000 0.092 0.000 1.153 64 F CB -0.174 38.903 39.000 0.129 0.000 1.362 64 F HN 0.511 nan 8.300 nan 0.000 0.511 65 Q N 2.409 122.089 119.800 -0.199 0.000 1.980 65 Q HA -0.362 3.979 4.340 0.002 0.000 0.328 65 Q C 1.028 177.015 176.000 -0.022 0.000 1.949 65 Q CA 2.523 58.228 55.803 -0.163 0.000 0.868 65 Q CB -1.421 27.174 28.738 -0.239 0.000 1.785 65 Q HN 0.729 nan 8.270 nan 0.000 0.713 66 I N 0.153 120.742 120.570 0.031 0.000 3.300 66 I HA 0.048 4.219 4.170 0.002 0.000 0.279 66 I C 0.463 176.633 176.117 0.088 0.000 1.172 66 I CA 0.173 61.503 61.300 0.049 0.000 1.431 66 I CB 0.845 38.868 38.000 0.038 0.000 1.240 66 I HN 0.076 nan 8.210 nan 0.000 0.453 67 V N 3.114 123.116 119.914 0.145 0.000 2.720 67 V HA -0.125 3.996 4.120 0.002 0.000 0.307 67 V C 0.103 176.290 176.094 0.154 0.000 1.071 67 V CA 0.633 63.032 62.300 0.164 0.000 1.199 67 V CB -0.263 31.704 31.823 0.241 0.000 0.900 67 V HN 0.252 nan 8.190 nan 0.000 0.494 68 K N 3.464 123.936 120.400 0.120 0.000 2.203 68 K HA 0.434 4.755 4.320 0.002 0.000 0.251 68 K C 0.403 177.075 176.600 0.120 0.000 0.944 68 K CA -0.871 55.478 56.287 0.103 0.000 0.829 68 K CB 0.867 33.403 32.500 0.060 0.000 1.125 68 K HN 0.664 nan 8.250 nan 0.000 0.430 69 N N 1.022 119.791 118.700 0.116 0.000 2.710 69 N HA -0.140 4.601 4.740 0.002 0.000 0.249 69 N C -1.908 173.715 175.510 0.189 0.000 1.059 69 N CA 0.470 53.598 53.050 0.130 0.000 0.720 69 N CB -0.974 37.573 38.487 0.101 0.000 0.983 69 N HN 0.539 nan 8.380 nan 0.000 0.544 70 P HA -0.167 nan 4.420 nan 0.000 0.216 70 P C 1.379 178.820 177.300 0.234 0.000 1.153 70 P CA 1.282 64.569 63.100 0.311 0.000 0.848 70 P CB 0.143 32.018 31.700 0.293 0.000 0.787 71 R N -0.159 120.422 120.500 0.136 0.000 2.066 71 R HA -0.013 4.329 4.340 0.002 0.000 0.232 71 R C 2.738 179.055 176.300 0.030 0.000 1.131 71 R CA 1.496 57.624 56.100 0.048 0.000 0.955 71 R CB -0.919 29.417 30.300 0.060 0.000 0.851 71 R HN 0.173 nan 8.270 nan 0.000 0.432 72 S N 0.541 116.300 115.700 0.098 0.000 2.353 72 S HA -0.130 4.341 4.470 0.002 0.000 0.222 72 S C 2.153 176.840 174.600 0.146 0.000 1.035 72 S CA 1.416 59.701 58.200 0.142 0.000 1.025 72 S CB -0.234 63.081 63.200 0.192 0.000 0.902 72 S HN 0.070 nan 8.310 nan 0.000 0.440 73 V N 1.573 121.622 119.914 0.225 0.000 2.255 73 V HA -0.173 3.948 4.120 0.002 0.000 0.247 73 V C 2.670 178.684 176.094 -0.134 0.000 1.051 73 V CA 2.054 64.436 62.300 0.136 0.000 1.018 73 V CB -1.563 30.473 31.823 0.355 0.000 0.641 73 V HN 0.598 nan 8.190 nan 0.000 0.445 74 G N -0.270 108.334 108.800 -0.325 0.000 2.469 74 G HA2 -0.364 3.597 3.960 0.002 0.000 0.220 74 G HA3 -0.364 3.597 3.960 0.002 0.000 0.220 74 G C 1.595 176.324 174.900 -0.285 0.000 1.136 74 G CA 1.351 45.956 45.100 -0.825 0.000 0.759 74 G HN 0.473 nan 8.290 nan 0.000 0.562 75 K N 1.106 121.367 120.400 -0.231 0.000 2.103 75 K HA 0.234 4.556 4.320 0.002 0.000 0.204 75 K C 2.630 179.106 176.600 -0.208 0.000 1.052 75 K CA 1.406 57.572 56.287 -0.201 0.000 0.945 75 K CB -0.593 31.849 32.500 -0.098 0.000 0.722 75 K HN 0.177 nan 8.250 nan 0.000 0.443 76 A N 1.076 123.739 122.820 -0.261 0.000 1.855 76 A HA -0.147 4.174 4.320 0.002 0.000 0.215 76 A C 1.975 179.408 177.584 -0.251 0.000 1.191 76 A CA 1.680 53.524 52.037 -0.321 0.000 0.613 76 A CB -0.717 17.562 19.000 -1.201 0.000 0.829 76 A HN 0.407 nan 8.150 nan 0.000 0.442 77 N N -0.307 118.229 118.700 -0.274 0.000 2.104 77 N HA -0.206 4.535 4.740 0.002 0.000 0.190 77 N C 1.817 177.199 175.510 -0.213 0.000 1.024 77 N CA 1.643 54.665 53.050 -0.048 0.000 0.853 77 N CB -0.360 38.276 38.487 0.248 0.000 1.008 77 N HN 0.777 nan 8.380 nan 0.000 0.424 78 E N 1.171 120.974 120.200 -0.661 0.000 2.118 78 E HA -0.248 4.103 4.350 0.002 0.000 0.195 78 E C 1.944 178.137 176.600 -0.677 0.000 0.992 78 E CA 1.164 56.660 56.400 -1.507 0.000 0.804 78 E CB -0.037 28.682 29.700 -1.634 0.000 0.741 78 E HN 0.376 nan 8.360 nan 0.000 0.458 79 Q N -0.065 119.518 119.800 -0.362 0.000 2.167 79 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 79 Q C 2.201 178.140 176.000 -0.102 0.000 0.970 79 Q CA 0.934 56.631 55.803 -0.176 0.000 0.855 79 Q CB 0.030 28.739 28.738 -0.048 0.000 0.911 79 Q HN 0.348 nan 8.270 nan 0.000 0.438 80 L N 0.419 121.611 121.223 -0.051 0.000 2.049 80 L HA 0.082 4.424 4.340 0.002 0.000 0.203 80 L C 2.244 179.105 176.870 -0.015 0.000 1.074 80 L CA 2.034 56.880 54.840 0.011 0.000 0.749 80 L CB -0.955 41.155 42.059 0.085 0.000 0.907 80 L HN 0.197 nan 8.230 nan 0.000 0.439 81 A N -0.324 122.485 122.820 -0.018 0.000 1.986 81 A HA -0.196 4.125 4.320 0.002 0.000 0.220 81 A C 2.404 179.985 177.584 -0.006 0.000 1.171 81 A CA 1.968 54.033 52.037 0.046 0.000 0.640 81 A CB -1.118 17.971 19.000 0.149 0.000 0.811 81 A HN 0.598 nan 8.150 nan 0.000 0.451 82 A N -0.795 121.974 122.820 -0.085 0.000 1.897 82 A HA 0.081 4.402 4.320 0.002 0.000 0.215 82 A C 2.211 179.766 177.584 -0.048 0.000 1.181 82 A CA 1.671 53.665 52.037 -0.072 0.000 0.620 82 A CB -0.711 18.221 19.000 -0.114 0.000 0.821 82 A HN 0.391 nan 8.150 nan 0.000 0.443 83 V N -0.565 119.307 119.914 -0.069 0.000 2.323 83 V HA -0.169 3.952 4.120 0.002 0.000 0.244 83 V C 2.543 178.590 176.094 -0.079 0.000 1.041 83 V CA 1.708 63.947 62.300 -0.101 0.000 1.025 83 V CB -0.783 30.913 31.823 -0.212 0.000 0.656 83 V HN 0.329 nan 8.190 nan 0.000 0.451 84 V N 0.661 120.547 119.914 -0.047 0.000 2.287 84 V HA -0.295 3.827 4.120 0.002 0.000 0.248 84 V C 2.778 178.886 176.094 0.024 0.000 1.053 84 V CA 2.183 64.477 62.300 -0.010 0.000 1.027 84 V CB -1.189 30.655 31.823 0.035 0.000 0.646 84 V HN 0.557 nan 8.190 nan 0.000 0.447 85 A N -0.339 122.505 122.820 0.040 0.000 1.940 85 A HA -0.279 4.042 4.320 0.002 0.000 0.219 85 A C 2.157 179.764 177.584 0.038 0.000 1.176 85 A CA 2.188 54.259 52.037 0.057 0.000 0.631 85 A CB -0.501 18.530 19.000 0.052 0.000 0.814 85 A HN 0.579 nan 8.150 nan 0.000 0.446 86 E N 0.070 120.280 120.200 0.017 0.000 2.005 86 E HA -0.175 4.177 4.350 0.002 0.000 0.198 86 E C 2.277 178.894 176.600 0.028 0.000 1.010 86 E CA 2.669 59.079 56.400 0.018 0.000 0.825 86 E CB -0.716 28.990 29.700 0.011 0.000 0.769 86 E HN 0.656 nan 8.360 nan 0.000 0.456 87 T N -1.115 113.452 114.554 0.021 0.000 2.759 87 T HA -0.197 4.155 4.350 0.002 0.000 0.269 87 T C 1.765 176.497 174.700 0.053 0.000 1.042 87 T CA 1.357 63.477 62.100 0.033 0.000 1.140 87 T CB -0.313 68.564 68.868 0.015 0.000 0.864 87 T HN 0.082 nan 8.240 nan 0.000 0.455 88 Q N 0.835 120.675 119.800 0.066 0.000 2.291 88 Q HA 0.013 4.354 4.340 0.002 0.000 0.205 88 Q C 2.279 178.347 176.000 0.113 0.000 0.970 88 Q CA 1.061 56.941 55.803 0.128 0.000 0.876 88 Q CB -0.273 28.576 28.738 0.185 0.000 0.935 88 Q HN 0.705 nan 8.270 nan 0.000 0.455 89 K N 0.748 121.184 120.400 0.061 0.000 2.217 89 K HA -0.057 4.265 4.320 0.002 0.000 0.202 89 K C 0.706 177.331 176.600 0.042 0.000 1.051 89 K CA 0.710 57.016 56.287 0.032 0.000 0.952 89 K CB 0.247 32.758 32.500 0.020 0.000 0.736 89 K HN 0.083 nan 8.250 nan 0.000 0.453 90 N N 0.710 119.441 118.700 0.052 0.000 2.313 90 N HA 0.033 4.774 4.740 0.002 0.000 0.207 90 N C 0.118 175.667 175.510 0.065 0.000 1.141 90 N CA 0.821 53.901 53.050 0.049 0.000 0.830 90 N CB 0.794 39.306 38.487 0.042 0.000 1.008 90 N HN 0.393 nan 8.380 nan 0.000 0.481 91 G N 1.649 110.505 108.800 0.094 0.000 2.323 91 G HA2 -0.281 3.680 3.960 0.002 0.000 0.292 91 G HA3 -0.281 3.680 3.960 0.002 0.000 0.292 91 G C 0.243 175.206 174.900 0.105 0.000 1.040 91 G CA 0.988 46.161 45.100 0.122 0.000 0.942 91 G HN 0.477 nan 8.290 nan 0.000 0.506 92 T N -2.271 112.341 114.554 0.097 0.000 2.942 92 T HA 0.759 5.110 4.350 0.002 0.000 0.289 92 T C 0.270 175.013 174.700 0.071 0.000 1.044 92 T CA -1.134 61.010 62.100 0.074 0.000 1.023 92 T CB 2.265 71.162 68.868 0.048 0.000 1.123 92 T HN 0.490 nan 8.240 nan 0.000 0.512 93 I N 2.819 123.420 120.570 0.053 0.000 2.342 93 I HA 0.296 4.467 4.170 0.002 0.000 0.291 93 I C 0.700 176.818 176.117 0.001 0.000 1.010 93 I CA -0.682 60.646 61.300 0.046 0.000 1.308 93 I CB 1.402 39.453 38.000 0.085 0.000 1.400 93 I HN 0.837 nan 8.210 nan 0.000 0.488 94 S N 6.151 121.842 115.700 -0.014 0.000 2.452 94 S HA 0.516 4.987 4.470 0.002 0.000 0.284 94 S C -0.465 174.143 174.600 0.013 0.000 1.171 94 S CA -0.719 57.470 58.200 -0.019 0.000 1.064 94 S CB 1.202 64.375 63.200 -0.045 0.000 0.967 94 S HN 0.338 nan 8.310 nan 0.000 0.484 95 V N 4.632 124.560 119.914 0.024 0.000 2.293 95 V HA 0.282 4.404 4.120 0.002 0.000 0.275 95 V C -0.220 175.897 176.094 0.038 0.000 1.021 95 V CA -0.792 61.539 62.300 0.052 0.000 0.815 95 V CB 1.138 33.006 31.823 0.075 0.000 1.025 95 V HN 0.840 nan 8.190 nan 0.000 0.448 96 V N 6.826 126.768 119.914 0.048 0.000 2.372 96 V HA 0.289 4.410 4.120 0.002 0.000 0.261 96 V C 0.252 176.386 176.094 0.068 0.000 1.055 96 V CA -0.268 62.073 62.300 0.067 0.000 0.930 96 V CB 0.989 32.874 31.823 0.104 0.000 1.031 96 V HN 0.624 nan 8.190 nan 0.000 0.479 97 L N 5.414 126.677 121.223 0.068 0.000 2.315 97 L HA 0.481 4.823 4.340 0.002 0.000 0.283 97 L C 1.109 178.039 176.870 0.099 0.000 1.089 97 L CA 0.068 54.947 54.840 0.065 0.000 0.833 97 L CB 0.567 42.659 42.059 0.055 0.000 1.170 97 L HN 0.716 nan 8.230 nan 0.000 0.442 98 G N 2.038 110.894 108.800 0.094 0.000 2.507 98 G HA2 0.436 4.398 3.960 0.002 0.000 0.271 98 G HA3 0.436 4.398 3.960 0.002 0.000 0.271 98 G C 0.677 175.652 174.900 0.125 0.000 1.189 98 G CA 0.054 45.230 45.100 0.126 0.000 0.859 98 G HN 0.729 nan 8.290 nan 0.000 0.542 99 G N 0.492 109.386 108.800 0.157 0.000 2.065 99 G HA2 0.113 4.074 3.960 0.002 0.000 0.396 99 G HA3 0.113 4.074 3.960 0.002 0.000 0.396 99 G C 0.483 175.471 174.900 0.148 0.000 1.446 99 G CA 0.813 45.998 45.100 0.142 0.000 1.047 99 G HN 0.985 nan 8.290 nan 0.000 0.473 100 D N -2.870 117.633 120.400 0.172 0.000 2.361 100 D HA 0.020 4.661 4.640 0.002 0.000 0.239 100 D C 0.884 177.375 176.300 0.318 0.000 1.200 100 D CA -0.045 54.090 54.000 0.226 0.000 0.915 100 D CB 0.212 41.113 40.800 0.169 0.000 1.170 100 D HN 0.499 nan 8.370 nan 0.000 0.444 101 H N -0.928 118.296 119.070 0.257 0.000 2.553 101 H HA -0.007 4.550 4.556 0.003 0.000 0.269 101 H C 1.346 176.830 175.328 0.260 0.000 1.011 101 H CA 0.222 56.402 56.048 0.220 0.000 1.150 101 H CB 0.397 30.276 29.762 0.195 0.000 1.339 101 H HN 0.505 nan 8.280 nan 0.000 0.604 102 S N -0.268 115.646 115.700 0.357 0.000 2.436 102 S HA -0.089 4.383 4.470 0.002 0.000 0.228 102 S C 1.871 176.576 174.600 0.175 0.000 1.014 102 S CA 0.169 58.509 58.200 0.234 0.000 0.950 102 S CB 0.003 63.346 63.200 0.239 0.000 0.784 102 S HN 0.274 nan 8.310 nan 0.000 0.504 103 M N 1.803 121.517 119.600 0.189 0.000 2.700 103 M HA 0.232 4.713 4.480 0.002 0.000 0.249 103 M C 2.228 178.645 176.300 0.194 0.000 1.082 103 M CA 0.589 55.963 55.300 0.123 0.000 1.077 103 M CB -1.895 30.774 32.600 0.115 0.000 1.477 103 M HN 0.583 nan 8.290 nan 0.000 0.529 104 A N 0.963 123.933 122.820 0.250 0.000 1.902 104 A HA -0.140 4.181 4.320 0.002 0.000 0.217 104 A C 2.221 179.958 177.584 0.254 0.000 1.181 104 A CA 1.198 53.412 52.037 0.295 0.000 0.623 104 A CB -0.626 18.587 19.000 0.354 0.000 0.818 104 A HN 0.458 nan 8.150 nan 0.000 0.443 105 I N -0.297 120.396 120.570 0.204 0.000 2.087 105 I HA -0.321 3.851 4.170 0.002 0.000 0.240 105 I C 2.682 178.943 176.117 0.239 0.000 1.054 105 I CA 1.644 63.049 61.300 0.176 0.000 1.311 105 I CB -0.866 37.214 38.000 0.134 0.000 1.024 105 I HN 0.414 nan 8.210 nan 0.000 0.402 106 G N -0.828 108.135 108.800 0.271 0.000 2.403 106 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 106 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 106 G C 1.752 176.778 174.900 0.210 0.000 1.154 106 G CA 0.868 46.148 45.100 0.300 0.000 0.784 106 G HN 0.382 nan 8.290 nan 0.000 0.538 107 S N 0.073 115.891 115.700 0.195 0.000 2.356 107 S HA -0.045 4.427 4.470 0.002 0.000 0.223 107 S C 2.360 177.049 174.600 0.147 0.000 1.032 107 S CA 1.102 59.425 58.200 0.204 0.000 1.005 107 S CB -0.232 63.136 63.200 0.279 0.000 0.867 107 S HN 0.361 nan 8.310 nan 0.000 0.449 108 I N 0.559 121.176 120.570 0.077 0.000 2.277 108 I HA -0.069 4.102 4.170 0.002 0.000 0.243 108 I C 2.556 178.698 176.117 0.041 0.000 1.094 108 I CA 0.822 62.050 61.300 -0.119 0.000 1.393 108 I CB -0.528 37.429 38.000 -0.072 0.000 1.078 108 I HN 0.245 nan 8.210 nan 0.000 0.417 109 S N 1.005 116.779 115.700 0.123 0.000 2.387 109 S HA -0.186 4.286 4.470 0.002 0.000 0.230 109 S C 2.048 176.759 174.600 0.185 0.000 1.035 109 S CA 1.590 59.889 58.200 0.166 0.000 1.014 109 S CB -0.712 62.648 63.200 0.267 0.000 0.836 109 S HN 0.671 nan 8.310 nan 0.000 0.466 110 G N -0.120 108.791 108.800 0.186 0.000 2.403 110 G HA2 -0.182 3.779 3.960 0.002 0.000 0.216 110 G HA3 -0.182 3.779 3.960 0.002 0.000 0.216 110 G C 1.102 176.115 174.900 0.187 0.000 1.154 110 G CA 0.694 45.889 45.100 0.158 0.000 0.784 110 G HN 0.636 nan 8.290 nan 0.000 0.538 111 H N 0.480 119.590 119.070 0.068 0.000 2.353 111 H HA 0.016 4.573 4.556 0.002 0.000 0.300 111 H C 2.752 178.140 175.328 0.100 0.000 1.090 111 H CA 0.785 56.889 56.048 0.093 0.000 1.327 111 H CB 0.161 29.938 29.762 0.025 0.000 1.383 111 H HN 0.361 nan 8.280 nan 0.000 0.508 112 A N 0.742 123.636 122.820 0.124 0.000 2.172 112 A HA -0.097 4.224 4.320 0.002 0.000 0.216 112 A C 2.292 179.908 177.584 0.054 0.000 1.154 112 A CA 0.693 52.754 52.037 0.040 0.000 0.701 112 A CB -0.287 18.726 19.000 0.020 0.000 0.789 112 A HN 0.428 nan 8.150 nan 0.000 0.465 113 R N -0.937 119.612 120.500 0.081 0.000 2.073 113 R HA -0.038 4.303 4.340 0.002 0.000 0.229 113 R C 1.819 178.123 176.300 0.007 0.000 1.120 113 R CA 1.512 57.645 56.100 0.054 0.000 0.967 113 R CB -0.271 30.072 30.300 0.072 0.000 0.862 113 R HN 0.402 nan 8.270 nan 0.000 0.436 114 V N -0.566 119.347 119.914 -0.000 0.000 2.599 114 V HA -0.088 4.033 4.120 0.002 0.000 0.245 114 V C 0.100 175.960 176.094 -0.390 0.000 1.046 114 V CA 1.212 63.412 62.300 -0.166 0.000 1.065 114 V CB -0.257 31.486 31.823 -0.134 0.000 0.703 114 V HN 0.319 nan 8.190 nan 0.000 0.464 115 H N -0.033 119.065 119.070 0.047 0.000 2.448 115 H HA 0.272 4.830 4.556 0.003 0.000 0.237 115 H C -1.944 173.349 175.328 -0.059 0.000 1.391 115 H CA -1.534 54.508 56.048 -0.012 0.000 1.477 115 H CB 0.931 30.672 29.762 -0.035 0.000 1.520 115 H HN 0.127 nan 8.280 nan 0.000 0.502 116 P HA -0.185 nan 4.420 nan 0.000 0.221 116 P C 0.839 178.141 177.300 0.005 0.000 1.145 116 P CA 1.199 64.306 63.100 0.011 0.000 0.795 116 P CB 0.455 32.160 31.700 0.007 0.000 0.775 117 D N -0.249 120.161 120.400 0.018 0.000 2.340 117 D HA -0.012 4.629 4.640 0.002 0.000 0.220 117 D C 1.100 177.395 176.300 -0.008 0.000 1.039 117 D CA -0.190 53.813 54.000 0.005 0.000 0.866 117 D CB -0.808 40.000 40.800 0.014 0.000 0.913 117 D HN 0.097 nan 8.370 nan 0.000 0.523 118 L N 1.176 122.383 121.223 -0.028 0.000 2.453 118 L HA 0.132 4.473 4.340 0.002 0.000 0.274 118 L C 0.175 177.033 176.870 -0.019 0.000 1.270 118 L CA -1.262 53.540 54.840 -0.064 0.000 0.822 118 L CB -0.426 41.513 42.059 -0.201 0.000 1.091 118 L HN 0.293 nan 8.230 nan 0.000 0.546 119 C N -1.147 118.165 119.300 0.018 0.000 3.080 119 C HA 0.949 5.410 4.460 0.002 0.000 0.307 119 C C -0.365 174.702 174.990 0.129 0.000 1.311 119 C CA -0.836 58.220 59.018 0.064 0.000 1.533 119 C CB 1.065 28.849 27.740 0.073 0.000 1.970 119 C HN 0.863 nan 8.230 nan 0.000 0.467 120 V N 1.922 121.921 119.914 0.141 0.000 2.638 120 V HA 0.516 4.637 4.120 0.002 0.000 0.306 120 V C -0.437 175.769 176.094 0.187 0.000 1.052 120 V CA -0.287 62.141 62.300 0.214 0.000 0.885 120 V CB 1.601 33.565 31.823 0.236 0.000 0.999 120 V HN 0.841 nan 8.190 nan 0.000 0.424 121 I N 4.228 124.923 120.570 0.208 0.000 2.354 121 I HA 0.319 4.490 4.170 0.002 0.000 0.286 121 I C -0.780 175.462 176.117 0.208 0.000 1.007 121 I CA -0.220 61.173 61.300 0.155 0.000 1.167 121 I CB 1.259 39.318 38.000 0.098 0.000 1.320 121 I HN 0.638 nan 8.210 nan 0.000 0.458 122 W N 8.028 129.318 121.300 -0.017 0.000 2.278 122 W HA 0.479 5.141 4.660 0.003 0.000 0.317 122 W C -1.472 175.077 176.519 0.049 0.000 1.030 122 W CA -0.533 56.842 57.345 0.050 0.000 1.334 122 W CB 1.623 31.100 29.460 0.028 0.000 1.215 122 W HN 0.103 nan 8.180 nan 0.000 0.405 123 V N 7.015 126.814 119.914 -0.192 0.000 2.294 123 V HA 0.241 4.363 4.120 0.002 0.000 0.272 123 V C -0.044 175.804 176.094 -0.409 0.000 1.027 123 V CA -0.004 62.071 62.300 -0.375 0.000 0.823 123 V CB 0.928 32.187 31.823 -0.940 0.000 1.030 123 V HN 0.490 nan 8.190 nan 0.000 0.457 124 D N 3.372 123.722 120.400 -0.084 0.000 2.643 124 D HA 0.538 5.179 4.640 0.002 0.000 0.283 124 D C 0.341 176.612 176.300 -0.049 0.000 1.242 124 D CA -0.087 53.895 54.000 -0.030 0.000 0.863 124 D CB 2.868 43.819 40.800 0.251 0.000 1.382 124 D HN 0.341 nan 8.370 nan 0.000 0.444 125 A N 0.427 123.115 122.820 -0.219 0.000 2.267 125 A HA 0.203 4.524 4.320 0.002 0.000 0.213 125 A C 0.026 177.341 177.584 -0.448 0.000 1.192 125 A CA 0.602 52.427 52.037 -0.354 0.000 0.851 125 A CB -0.263 18.459 19.000 -0.462 0.000 0.881 125 A HN 0.514 nan 8.150 nan 0.000 0.494 126 H N -2.417 116.681 119.070 0.048 0.000 2.731 126 H HA 0.439 4.997 4.556 0.002 0.000 0.368 126 H C 1.208 176.518 175.328 -0.029 0.000 1.168 126 H CA -0.012 56.034 56.048 -0.002 0.000 1.181 126 H CB 1.301 31.077 29.762 0.022 0.000 1.743 126 H HN 0.103 nan 8.280 nan 0.000 0.547 127 T N -2.693 111.792 114.554 -0.115 0.000 3.054 127 T HA -0.029 4.323 4.350 0.002 0.000 0.259 127 T C 0.076 174.654 174.700 -0.202 0.000 1.092 127 T CA 0.245 62.034 62.100 -0.519 0.000 1.121 127 T CB -0.169 68.335 68.868 -0.606 0.000 0.912 127 T HN 0.689 nan 8.240 nan 0.000 0.489 128 D N 0.722 121.105 120.400 -0.027 0.000 2.735 128 D HA -0.148 4.494 4.640 0.002 0.000 0.235 128 D C -0.183 176.047 176.300 -0.116 0.000 1.175 128 D CA 0.381 54.367 54.000 -0.022 0.000 0.683 128 D CB -1.395 39.490 40.800 0.142 0.000 1.008 128 D HN 0.592 nan 8.370 nan 0.000 0.416 129 I N -0.112 120.390 120.570 -0.113 0.000 3.171 129 I HA 0.021 4.193 4.170 0.002 0.000 0.329 129 I C -0.388 175.666 176.117 -0.105 0.000 1.522 129 I CA -0.314 60.918 61.300 -0.114 0.000 0.948 129 I CB 0.166 38.108 38.000 -0.097 0.000 1.527 129 I HN -0.138 nan 8.210 nan 0.000 0.547 130 N N 2.221 120.861 118.700 -0.099 0.000 2.444 130 N HA 0.201 4.942 4.740 0.002 0.000 0.271 130 N C 0.015 175.412 175.510 -0.188 0.000 1.069 130 N CA 0.156 53.144 53.050 -0.104 0.000 0.965 130 N CB 1.485 39.932 38.487 -0.067 0.000 1.092 130 N HN 0.295 nan 8.380 nan 0.000 0.476 131 T N -0.081 114.327 114.554 -0.243 0.000 2.910 131 T HA 0.278 4.629 4.350 0.002 0.000 0.293 131 T C -1.812 172.700 174.700 -0.312 0.000 1.015 131 T CA -1.611 60.193 62.100 -0.494 0.000 1.094 131 T CB 1.519 70.173 68.868 -0.357 0.000 0.968 131 T HN 0.168 nan 8.240 nan 0.000 0.521 132 P HA -0.033 nan 4.420 nan 0.000 0.225 132 P C 0.920 178.225 177.300 0.008 0.000 1.141 132 P CA 0.880 63.935 63.100 -0.076 0.000 0.774 132 P CB -0.094 31.627 31.700 0.034 0.000 0.760 133 L N -2.326 118.889 121.223 -0.014 0.000 2.463 133 L HA 0.067 4.408 4.340 0.002 0.000 0.219 133 L C 1.940 178.806 176.870 -0.007 0.000 1.088 133 L CA 1.348 56.200 54.840 0.019 0.000 0.849 133 L CB -0.706 41.381 42.059 0.048 0.000 1.012 133 L HN 0.076 nan 8.230 nan 0.000 0.468 134 T N -4.708 109.829 114.554 -0.029 0.000 3.001 134 T HA 0.058 4.410 4.350 0.002 0.000 0.251 134 T C 0.941 175.627 174.700 -0.023 0.000 1.040 134 T CA 0.002 62.087 62.100 -0.026 0.000 0.985 134 T CB -0.429 68.423 68.868 -0.026 0.000 1.011 134 T HN 0.182 nan 8.240 nan 0.000 0.509 135 T N 0.835 115.376 114.554 -0.022 0.000 2.900 135 T HA 0.336 4.687 4.350 0.002 0.000 0.307 135 T C 0.945 175.644 174.700 -0.001 0.000 1.065 135 T CA -0.479 61.616 62.100 -0.009 0.000 1.105 135 T CB 1.269 70.140 68.868 0.004 0.000 0.979 135 T HN 0.070 nan 8.240 nan 0.000 0.544 136 S N 0.680 116.381 115.700 0.002 0.000 2.503 136 S HA 0.216 4.687 4.470 0.002 0.000 0.215 136 S C 0.874 175.480 174.600 0.010 0.000 1.003 136 S CA -0.161 58.041 58.200 0.003 0.000 0.910 136 S CB 0.088 63.288 63.200 -0.000 0.000 0.790 136 S HN 0.989 nan 8.310 nan 0.000 0.514 137 S N 0.106 115.817 115.700 0.017 0.000 2.536 137 S HA 0.635 5.107 4.470 0.002 0.000 0.287 137 S C 0.347 174.969 174.600 0.037 0.000 1.101 137 S CA -0.606 57.609 58.200 0.026 0.000 0.950 137 S CB 1.607 64.825 63.200 0.030 0.000 1.056 137 S HN 0.129 nan 8.310 nan 0.000 0.481 138 G N 1.946 110.772 108.800 0.042 0.000 3.340 138 G HA2 0.118 4.079 3.960 0.002 0.000 0.240 138 G HA3 0.118 4.079 3.960 0.002 0.000 0.240 138 G C -0.100 174.840 174.900 0.067 0.000 1.327 138 G CA -0.520 44.616 45.100 0.060 0.000 1.170 138 G HN 0.672 nan 8.290 nan 0.000 0.520 139 N N 0.530 119.274 118.700 0.073 0.000 2.458 139 N HA 0.193 4.935 4.740 0.002 0.000 0.270 139 N C 1.175 176.776 175.510 0.153 0.000 1.102 139 N CA -0.296 52.815 53.050 0.102 0.000 0.967 139 N CB 2.027 40.585 38.487 0.119 0.000 1.078 139 N HN 0.040 nan 8.380 nan 0.000 0.471 140 L N 1.609 122.911 121.223 0.133 0.000 2.395 140 L HA -0.065 4.276 4.340 0.002 0.000 0.218 140 L C 1.903 178.881 176.870 0.179 0.000 1.130 140 L CA 0.631 55.528 54.840 0.095 0.000 0.826 140 L CB -0.339 41.741 42.059 0.034 0.000 0.941 140 L HN 0.703 nan 8.230 nan 0.000 0.451 141 H N -2.194 116.918 119.070 0.069 0.000 2.546 141 H HA 0.040 4.598 4.556 0.002 0.000 0.277 141 H C 1.603 177.000 175.328 0.115 0.000 1.004 141 H CA 0.523 56.646 56.048 0.124 0.000 1.231 141 H CB -0.019 29.834 29.762 0.152 0.000 1.382 141 H HN 0.180 nan 8.280 nan 0.000 0.580 142 G N 0.137 108.948 108.800 0.017 0.000 3.707 142 G HA2 0.118 4.079 3.960 0.002 0.000 0.286 142 G HA3 0.118 4.079 3.960 0.002 0.000 0.286 142 G C 0.444 175.322 174.900 -0.037 0.000 1.112 142 G CA -0.321 44.700 45.100 -0.132 0.000 0.861 142 G HN 0.506 nan 8.290 nan 0.000 0.534 143 Q N -1.007 118.797 119.800 0.006 0.000 2.040 143 Q HA 0.070 4.412 4.340 0.002 0.000 0.212 143 Q C -1.439 174.589 176.000 0.046 0.000 0.766 143 Q CA -0.649 55.160 55.803 0.011 0.000 0.967 143 Q CB 0.853 29.629 28.738 0.063 0.000 1.202 143 Q HN 0.151 nan 8.270 nan 0.000 0.446 144 P HA -0.272 nan 4.420 nan 0.000 0.222 144 P C 1.442 178.745 177.300 0.005 0.000 1.159 144 P CA 1.627 64.745 63.100 0.031 0.000 0.920 144 P CB 0.066 31.837 31.700 0.120 0.000 0.793 145 V N -0.653 119.163 119.914 -0.163 0.000 2.490 145 V HA -0.249 3.873 4.120 0.002 0.000 0.250 145 V C 2.408 178.450 176.094 -0.086 0.000 1.061 145 V CA 2.026 64.196 62.300 -0.217 0.000 1.064 145 V CB -1.815 29.777 31.823 -0.384 0.000 0.670 145 V HN 0.139 nan 8.190 nan 0.000 0.461 146 A N -0.342 122.439 122.820 -0.065 0.000 1.972 146 A HA -0.143 4.179 4.320 0.002 0.000 0.219 146 A C 1.909 179.420 177.584 -0.121 0.000 1.169 146 A CA 1.617 53.563 52.037 -0.151 0.000 0.635 146 A CB -0.626 18.144 19.000 -0.382 0.000 0.810 146 A HN 0.501 nan 8.150 nan 0.000 0.446 147 F N -0.613 119.261 119.950 -0.127 0.000 2.661 147 F HA 0.165 4.693 4.527 0.002 0.000 0.298 147 F C 1.752 177.528 175.800 -0.039 0.000 1.137 147 F CA 0.529 58.505 58.000 -0.040 0.000 1.454 147 F CB -0.080 38.826 39.000 -0.156 0.000 1.103 147 F HN 0.095 nan 8.300 nan 0.000 0.577 148 L N -1.185 120.099 121.223 0.102 0.000 2.408 148 L HA 0.107 4.448 4.340 0.002 0.000 0.215 148 L C 0.258 177.129 176.870 0.002 0.000 1.081 148 L CA -0.126 54.737 54.840 0.038 0.000 0.840 148 L CB 0.023 42.093 42.059 0.018 0.000 1.002 148 L HN -0.098 nan 8.230 nan 0.000 0.468 149 L N 1.052 122.268 121.223 -0.011 0.000 2.418 149 L HA 0.018 4.360 4.340 0.002 0.000 0.274 149 L C 1.330 178.191 176.870 -0.016 0.000 1.135 149 L CA 0.730 55.556 54.840 -0.022 0.000 0.870 149 L CB 0.709 42.750 42.059 -0.031 0.000 1.154 149 L HN 0.029 nan 8.230 nan 0.000 0.462 150 K N 2.290 122.677 120.400 -0.021 0.000 2.097 150 K HA -0.161 4.160 4.320 0.002 0.000 0.206 150 K C 1.180 177.762 176.600 -0.031 0.000 1.049 150 K CA 1.508 57.779 56.287 -0.027 0.000 0.933 150 K CB 0.197 32.682 32.500 -0.024 0.000 0.717 150 K HN 0.568 nan 8.250 nan 0.000 0.442 151 E N 0.418 120.603 120.200 -0.025 0.000 2.409 151 E HA -0.096 4.255 4.350 0.002 0.000 0.198 151 E C 0.573 177.161 176.600 -0.020 0.000 1.024 151 E CA 0.560 56.945 56.400 -0.025 0.000 0.861 151 E CB 0.141 29.827 29.700 -0.023 0.000 0.788 151 E HN 0.031 nan 8.360 nan 0.000 0.521 152 L N 0.351 121.569 121.223 -0.009 0.000 2.791 152 L HA 0.168 4.509 4.340 0.002 0.000 0.239 152 L C 0.141 176.998 176.870 -0.021 0.000 1.203 152 L CA 0.091 54.949 54.840 0.029 0.000 1.002 152 L CB -0.038 42.068 42.059 0.078 0.000 1.295 152 L HN -0.181 nan 8.230 nan 0.000 0.504 153 K N 0.033 120.378 120.400 -0.091 0.000 2.316 153 K HA 0.448 4.769 4.320 0.002 0.000 0.289 153 K C 1.141 177.596 176.600 -0.241 0.000 1.070 153 K CA 0.691 56.865 56.287 -0.188 0.000 0.928 153 K CB 0.218 32.642 32.500 -0.127 0.000 1.039 153 K HN 0.225 nan 8.250 nan 0.000 0.480 154 G N 3.783 112.326 108.800 -0.429 0.000 2.143 154 G HA2 -0.218 3.743 3.960 0.002 0.000 0.249 154 G HA3 -0.218 3.743 3.960 0.002 0.000 0.249 154 G C 0.526 175.260 174.900 -0.277 0.000 0.981 154 G CA 0.054 44.940 45.100 -0.358 0.000 0.665 154 G HN 0.626 nan 8.290 nan 0.000 0.528 155 K N -0.610 119.633 120.400 -0.261 0.000 2.404 155 K HA 0.336 4.657 4.320 0.002 0.000 0.194 155 K C 0.565 177.205 176.600 0.067 0.000 1.023 155 K CA 0.754 57.017 56.287 -0.039 0.000 1.094 155 K CB 0.016 32.559 32.500 0.072 0.000 0.841 155 K HN 0.808 nan 8.250 nan 0.000 0.523 156 F N -0.221 119.676 119.950 -0.089 0.000 2.645 156 F HA 0.563 5.091 4.527 0.002 0.000 0.310 156 F C -2.919 172.854 175.800 -0.046 0.000 1.102 156 F CA -2.851 55.107 58.000 -0.071 0.000 0.952 156 F CB 0.326 39.249 39.000 -0.128 0.000 1.326 156 F HN -0.267 nan 8.300 nan 0.000 0.456 157 P HA 0.107 nan 4.420 nan 0.000 0.272 157 P C -0.936 176.429 177.300 0.108 0.000 1.223 157 P CA -0.147 63.048 63.100 0.158 0.000 0.784 157 P CB 0.837 32.762 31.700 0.375 0.000 0.923 158 D N 0.878 121.281 120.400 0.005 0.000 2.401 158 D HA 0.094 4.736 4.640 0.002 0.000 0.254 158 D C 0.108 176.259 176.300 -0.249 0.000 1.192 158 D CA 0.193 54.156 54.000 -0.062 0.000 0.885 158 D CB 0.907 41.683 40.800 -0.040 0.000 1.147 158 D HN 0.048 nan 8.370 nan 0.000 0.478 159 V N 5.250 125.073 119.914 -0.152 0.000 2.583 159 V HA 0.130 4.251 4.120 0.002 0.000 0.287 159 V C -1.953 174.107 176.094 -0.056 0.000 1.051 159 V CA -1.595 60.488 62.300 -0.362 0.000 1.010 159 V CB 1.119 33.008 31.823 0.111 0.000 0.988 159 V HN 0.355 nan 8.190 nan 0.000 0.478 160 P HA 0.187 nan 4.420 nan 0.000 0.258 160 P C 0.862 178.193 177.300 0.053 0.000 1.187 160 P CA 1.465 64.559 63.100 -0.009 0.000 0.767 160 P CB 0.312 32.030 31.700 0.031 0.000 0.770 161 G N 2.199 111.001 108.800 0.002 0.000 2.176 161 G HA2 -0.271 3.690 3.960 0.002 0.000 0.232 161 G HA3 -0.271 3.690 3.960 0.002 0.000 0.232 161 G C 0.274 174.973 174.900 -0.335 0.000 0.986 161 G CA -0.496 44.523 45.100 -0.136 0.000 0.643 161 G HN 0.451 nan 8.290 nan 0.000 0.522 162 F N 1.791 121.785 119.950 0.072 0.000 2.805 162 F HA 0.304 4.832 4.527 0.002 0.000 0.317 162 F C 1.982 177.677 175.800 -0.174 0.000 1.146 162 F CA 0.434 58.364 58.000 -0.117 0.000 1.265 162 F CB 0.695 39.711 39.000 0.026 0.000 0.992 162 F HN 0.195 nan 8.300 nan 0.000 0.511 163 S N 0.278 116.007 115.700 0.047 0.000 2.371 163 S HA -0.169 4.303 4.470 0.002 0.000 0.224 163 S C 1.922 176.539 174.600 0.028 0.000 1.029 163 S CA 0.753 58.984 58.200 0.053 0.000 0.978 163 S CB -0.842 62.416 63.200 0.097 0.000 0.833 163 S HN 0.685 nan 8.310 nan 0.000 0.466 164 W N 2.419 123.741 121.300 0.035 0.000 2.465 164 W HA 0.245 4.907 4.660 0.002 0.000 0.268 164 W C -0.195 176.363 176.519 0.066 0.000 1.242 164 W CA -0.255 57.108 57.345 0.029 0.000 1.248 164 W CB -1.095 28.361 29.460 -0.008 0.000 1.118 164 W HN -0.018 nan 8.180 nan 0.000 0.587 165 V N 3.438 122.831 119.914 -0.869 0.000 2.521 165 V HA 0.091 4.212 4.120 0.002 0.000 0.286 165 V C 0.269 176.226 176.094 -0.229 0.000 1.034 165 V CA 0.819 62.673 62.300 -0.744 0.000 1.045 165 V CB 0.789 32.225 31.823 -0.644 0.000 0.974 165 V HN -0.015 nan 8.190 nan 0.000 0.480 166 T N 7.399 121.881 114.554 -0.120 0.000 2.833 166 T HA 0.346 4.697 4.350 0.002 0.000 0.297 166 T C -2.494 172.189 174.700 -0.028 0.000 1.015 166 T CA -1.158 60.916 62.100 -0.042 0.000 0.963 166 T CB 1.432 70.303 68.868 0.004 0.000 0.955 166 T HN 0.433 nan 8.240 nan 0.000 0.449 167 P HA -0.007 nan 4.420 nan 0.000 0.255 167 P C 0.858 178.153 177.300 -0.009 0.000 1.161 167 P CA -0.038 63.053 63.100 -0.015 0.000 0.768 167 P CB -0.003 31.681 31.700 -0.027 0.000 0.746 168 C N 3.939 123.238 119.300 -0.001 0.000 2.791 168 C HA 0.355 4.817 4.460 0.002 0.000 0.288 168 C C 0.911 175.898 174.990 -0.006 0.000 1.271 168 C CA -0.267 58.752 59.018 0.002 0.000 1.726 168 C CB -0.714 27.035 27.740 0.014 0.000 2.145 168 C HN 0.523 nan 8.230 nan 0.000 0.572 169 I N 1.781 122.346 120.570 -0.009 0.000 2.740 169 I HA 0.678 4.850 4.170 0.002 0.000 0.303 169 I C -0.320 175.787 176.117 -0.018 0.000 1.044 169 I CA -0.355 60.937 61.300 -0.013 0.000 1.064 169 I CB 1.684 39.677 38.000 -0.012 0.000 1.249 169 I HN 0.309 nan 8.210 nan 0.000 0.433 170 S N 3.870 119.560 115.700 -0.016 0.000 2.722 170 S HA 0.695 5.166 4.470 0.002 0.000 0.292 170 S C 1.226 175.820 174.600 -0.011 0.000 1.135 170 S CA -0.101 58.090 58.200 -0.016 0.000 1.003 170 S CB 1.585 64.775 63.200 -0.016 0.000 1.067 170 S HN 1.143 nan 8.310 nan 0.000 0.546 171 A N 1.130 123.945 122.820 -0.007 0.000 2.032 171 A HA -0.112 4.210 4.320 0.002 0.000 0.221 171 A C 1.905 179.518 177.584 0.049 0.000 1.165 171 A CA 1.824 53.865 52.037 0.007 0.000 0.645 171 A CB -0.868 18.135 19.000 0.005 0.000 0.807 171 A HN 0.730 nan 8.150 nan 0.000 0.453 172 K N 0.307 120.730 120.400 0.038 0.000 2.366 172 K HA -0.003 4.318 4.320 0.002 0.000 0.198 172 K C 0.323 176.942 176.600 0.031 0.000 1.044 172 K CA 0.953 57.269 56.287 0.049 0.000 0.973 172 K CB 0.046 32.528 32.500 -0.029 0.000 0.767 172 K HN 0.513 nan 8.250 nan 0.000 0.475 173 D N -0.347 120.069 120.400 0.027 0.000 2.388 173 D HA 0.103 4.744 4.640 0.002 0.000 0.221 173 D C -0.116 176.223 176.300 0.064 0.000 1.133 173 D CA 0.072 54.089 54.000 0.028 0.000 0.831 173 D CB 0.466 41.268 40.800 0.003 0.000 0.962 173 D HN 0.159 nan 8.370 nan 0.000 0.502 174 I N 0.265 120.881 120.570 0.078 0.000 2.647 174 I HA 0.320 4.491 4.170 0.002 0.000 0.295 174 I C -1.648 174.470 176.117 0.002 0.000 1.078 174 I CA -0.822 60.481 61.300 0.005 0.000 1.048 174 I CB 2.462 40.374 38.000 -0.146 0.000 1.239 174 I HN -0.389 nan 8.210 nan 0.000 0.421 175 V N 6.982 126.879 119.914 -0.029 0.000 2.623 175 V HA 0.395 4.517 4.120 0.002 0.000 0.304 175 V C -1.168 174.937 176.094 0.018 0.000 1.054 175 V CA -0.538 61.771 62.300 0.015 0.000 0.882 175 V CB 1.654 33.551 31.823 0.124 0.000 1.002 175 V HN 0.515 nan 8.190 nan 0.000 0.424 176 Y N 4.611 125.050 120.300 0.233 0.000 2.320 176 Y HA 0.716 5.267 4.550 0.002 0.000 0.324 176 Y C 0.294 176.350 175.900 0.260 0.000 1.190 176 Y CA -0.796 57.459 58.100 0.258 0.000 1.215 176 Y CB 1.358 39.952 38.460 0.223 0.000 1.221 176 Y HN 0.419 nan 8.280 nan 0.000 0.486 177 I N 0.801 121.585 120.570 0.357 0.000 2.644 177 I HA 0.447 4.618 4.170 0.002 0.000 0.291 177 I C 0.406 176.586 176.117 0.106 0.000 1.180 177 I CA -0.289 61.125 61.300 0.191 0.000 1.040 177 I CB 2.285 40.294 38.000 0.015 0.000 1.255 177 I HN 0.760 nan 8.210 nan 0.000 0.422 178 G N 5.136 113.990 108.800 0.089 0.000 2.259 178 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 178 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 178 G C 0.319 175.215 174.900 -0.006 0.000 1.001 178 G CA -0.598 44.512 45.100 0.018 0.000 0.627 178 G HN 0.470 nan 8.290 nan 0.000 0.501 179 L N 0.936 122.160 121.223 0.003 0.000 2.811 179 L HA 0.013 4.354 4.340 0.002 0.000 0.304 179 L C 1.804 178.619 176.870 -0.091 0.000 1.227 179 L CA 1.884 56.672 54.840 -0.086 0.000 0.880 179 L CB 0.092 42.061 42.059 -0.149 0.000 1.169 179 L HN 0.773 nan 8.230 nan 0.000 0.498 180 R N 0.404 120.831 120.500 -0.121 0.000 2.435 180 R HA 0.153 4.495 4.340 0.002 0.000 0.276 180 R C -0.584 175.665 176.300 -0.085 0.000 0.866 180 R CA -0.389 55.656 56.100 -0.093 0.000 1.085 180 R CB 0.286 30.542 30.300 -0.074 0.000 1.751 180 R HN 0.532 nan 8.270 nan 0.000 0.463 181 D N 1.375 121.724 120.400 -0.086 0.000 2.330 181 D HA 0.307 4.949 4.640 0.002 0.000 0.249 181 D C -1.527 174.783 176.300 0.017 0.000 1.306 181 D CA -0.354 53.642 54.000 -0.007 0.000 0.956 181 D CB 1.912 42.763 40.800 0.085 0.000 1.261 181 D HN 0.054 nan 8.370 nan 0.000 0.544 182 V N 3.314 123.203 119.914 -0.043 0.000 2.540 182 V HA 0.398 4.520 4.120 0.002 0.000 0.302 182 V C 0.140 176.216 176.094 -0.031 0.000 1.035 182 V CA -0.969 61.302 62.300 -0.049 0.000 0.873 182 V CB 1.880 33.643 31.823 -0.100 0.000 0.992 182 V HN 0.423 nan 8.190 nan 0.000 0.428 183 D N 5.336 125.729 120.400 -0.011 0.000 2.371 183 D HA 0.191 4.832 4.640 0.002 0.000 0.242 183 D C -1.529 174.786 176.300 0.024 0.000 1.218 183 D CA -1.414 52.585 54.000 -0.002 0.000 0.945 183 D CB 0.985 41.783 40.800 -0.004 0.000 1.137 183 D HN 0.212 nan 8.370 nan 0.000 0.464 184 P HA -0.099 nan 4.420 nan 0.000 0.215 184 P C 1.413 178.772 177.300 0.097 0.000 1.157 184 P CA 1.611 64.745 63.100 0.055 0.000 0.868 184 P CB 0.078 31.787 31.700 0.016 0.000 0.788 185 G N 0.174 109.005 108.800 0.052 0.000 2.480 185 G HA2 -0.278 3.684 3.960 0.002 0.000 0.216 185 G HA3 -0.278 3.684 3.960 0.002 0.000 0.216 185 G C 1.392 176.356 174.900 0.107 0.000 1.200 185 G CA 0.984 46.124 45.100 0.066 0.000 0.782 185 G HN 0.283 nan 8.290 nan 0.000 0.554 186 E N -0.423 119.807 120.200 0.049 0.000 2.021 186 E HA -0.246 4.105 4.350 0.002 0.000 0.200 186 E C 2.184 178.799 176.600 0.025 0.000 1.015 186 E CA 1.143 57.549 56.400 0.010 0.000 0.824 186 E CB -0.558 29.120 29.700 -0.037 0.000 0.762 186 E HN 0.575 nan 8.360 nan 0.000 0.454 187 H N -0.035 119.010 119.070 -0.041 0.000 2.292 187 H HA -0.262 4.296 4.556 0.002 0.000 0.292 187 H C 2.203 177.538 175.328 0.012 0.000 1.100 187 H CA 2.247 58.264 56.048 -0.053 0.000 1.238 187 H CB -0.319 29.414 29.762 -0.048 0.000 1.355 187 H HN 0.233 nan 8.280 nan 0.000 0.484 188 Y N 1.522 121.787 120.300 -0.057 0.000 2.014 188 Y HA -0.325 4.226 4.550 0.002 0.000 0.272 188 Y C 2.872 178.697 175.900 -0.125 0.000 1.164 188 Y CA 2.296 60.339 58.100 -0.096 0.000 1.114 188 Y CB -0.828 37.616 38.460 -0.028 0.000 0.961 188 Y HN 0.168 nan 8.280 nan 0.000 0.489 189 I N 0.899 121.422 120.570 -0.078 0.000 2.091 189 I HA -0.370 3.802 4.170 0.002 0.000 0.240 189 I C 2.619 178.632 176.117 -0.173 0.000 1.046 189 I CA 2.623 63.842 61.300 -0.135 0.000 1.306 189 I CB -1.407 36.578 38.000 -0.024 0.000 1.018 189 I HN 0.549 nan 8.210 nan 0.000 0.404 190 I N -1.292 119.199 120.570 -0.132 0.000 2.700 190 I HA -0.200 3.971 4.170 0.002 0.000 0.261 190 I C 2.226 178.280 176.117 -0.105 0.000 1.219 190 I CA 1.430 62.690 61.300 -0.067 0.000 1.463 190 I CB -0.294 37.697 38.000 -0.015 0.000 1.092 190 I HN 0.121 nan 8.210 nan 0.000 0.452 191 K N 0.932 121.171 120.400 -0.267 0.000 2.202 191 K HA 0.099 4.420 4.320 0.002 0.000 0.201 191 K C 2.080 178.528 176.600 -0.252 0.000 1.051 191 K CA 1.284 57.412 56.287 -0.266 0.000 0.977 191 K CB -0.462 31.791 32.500 -0.412 0.000 0.792 191 K HN 0.316 nan 8.250 nan 0.000 0.469 192 T N 2.008 116.344 114.554 -0.363 0.000 2.737 192 T HA -0.055 4.297 4.350 0.002 0.000 0.265 192 T C 1.522 176.112 174.700 -0.184 0.000 1.038 192 T CA 0.905 62.803 62.100 -0.337 0.000 1.144 192 T CB -0.032 68.534 68.868 -0.505 0.000 0.866 192 T HN -0.059 nan 8.240 nan 0.000 0.434 193 L N 0.709 121.844 121.223 -0.146 0.000 2.610 193 L HA 0.324 4.665 4.340 0.002 0.000 0.232 193 L C 1.726 178.565 176.870 -0.051 0.000 1.149 193 L CA 0.399 55.193 54.840 -0.078 0.000 0.872 193 L CB -1.258 40.768 42.059 -0.054 0.000 0.992 193 L HN 0.441 nan 8.230 nan 0.000 0.447 194 G N 0.596 109.357 108.800 -0.065 0.000 2.338 194 G HA2 -0.297 3.664 3.960 0.002 0.000 0.296 194 G HA3 -0.297 3.664 3.960 0.002 0.000 0.296 194 G C 0.374 175.260 174.900 -0.023 0.000 1.040 194 G CA 0.083 45.154 45.100 -0.049 0.000 1.004 194 G HN 0.320 nan 8.290 nan 0.000 0.509 195 I N -0.569 120.006 120.570 0.008 0.000 2.519 195 I HA 0.253 4.424 4.170 0.002 0.000 0.287 195 I C 0.775 176.866 176.117 -0.044 0.000 1.047 195 I CA -0.690 60.633 61.300 0.039 0.000 1.381 195 I CB 1.148 39.224 38.000 0.127 0.000 1.417 195 I HN 0.027 nan 8.210 nan 0.000 0.540 196 K N 6.611 126.917 120.400 -0.156 0.000 2.312 196 K HA 0.275 4.597 4.320 0.002 0.000 0.287 196 K C -1.165 175.333 176.600 -0.170 0.000 1.062 196 K CA 0.026 56.056 56.287 -0.429 0.000 0.934 196 K CB 0.248 32.197 32.500 -0.918 0.000 1.027 196 K HN 0.389 nan 8.250 nan 0.000 0.478 197 Y N 1.390 121.583 120.300 -0.178 0.000 2.644 197 Y HA 0.688 5.239 4.550 0.002 0.000 0.338 197 Y C -1.387 174.356 175.900 -0.262 0.000 1.119 197 Y CA -1.889 56.221 58.100 0.017 0.000 1.060 197 Y CB 1.010 39.543 38.460 0.123 0.000 1.294 197 Y HN 0.276 nan 8.280 nan 0.000 0.472 198 F N 1.787 121.934 119.950 0.328 0.000 2.824 198 F HA 0.476 5.005 4.527 0.003 0.000 0.375 198 F C 0.151 176.065 175.800 0.191 0.000 1.190 198 F CA -0.801 57.319 58.000 0.199 0.000 1.180 198 F CB 1.234 40.272 39.000 0.063 0.000 1.477 198 F HN 0.704 nan 8.300 nan 0.000 0.542 199 S N 1.714 117.600 115.700 0.311 0.000 2.608 199 S HA 0.156 4.627 4.470 0.002 0.000 0.261 199 S C 1.604 176.272 174.600 0.113 0.000 1.314 199 S CA -0.769 57.502 58.200 0.118 0.000 0.992 199 S CB 0.804 64.001 63.200 -0.007 0.000 0.935 199 S HN 0.453 nan 8.310 nan 0.000 0.564 200 M N 1.763 121.395 119.600 0.053 0.000 2.116 200 M HA -0.143 4.339 4.480 0.002 0.000 0.255 200 M C 2.578 178.912 176.300 0.057 0.000 1.075 200 M CA 2.495 57.824 55.300 0.049 0.000 1.087 200 M CB -2.687 29.925 32.600 0.019 0.000 1.340 200 M HN 1.067 nan 8.290 nan 0.000 0.402 201 T N -1.924 112.657 114.554 0.046 0.000 2.759 201 T HA -0.180 4.171 4.350 0.002 0.000 0.269 201 T C 1.648 176.387 174.700 0.066 0.000 1.042 201 T CA 1.787 63.914 62.100 0.044 0.000 1.140 201 T CB -0.282 68.605 68.868 0.032 0.000 0.864 201 T HN 0.288 nan 8.240 nan 0.000 0.455 202 E N 0.646 120.908 120.200 0.102 0.000 2.152 202 E HA 0.068 4.419 4.350 0.002 0.000 0.192 202 E C 2.296 178.995 176.600 0.164 0.000 0.983 202 E CA 0.573 57.051 56.400 0.130 0.000 0.818 202 E CB -0.399 29.388 29.700 0.146 0.000 0.758 202 E HN 0.456 nan 8.360 nan 0.000 0.467 203 V N 1.421 121.423 119.914 0.146 0.000 2.667 203 V HA -0.178 3.943 4.120 0.002 0.000 0.252 203 V C 1.326 177.454 176.094 0.055 0.000 1.065 203 V CA 1.575 63.934 62.300 0.097 0.000 1.083 203 V CB -0.347 31.517 31.823 0.069 0.000 0.692 203 V HN 0.215 nan 8.190 nan 0.000 0.468 204 D N 0.313 120.744 120.400 0.052 0.000 2.103 204 D HA -0.151 4.491 4.640 0.002 0.000 0.199 204 D C 2.135 178.453 176.300 0.030 0.000 0.978 204 D CA 1.322 55.342 54.000 0.033 0.000 0.829 204 D CB -0.078 40.740 40.800 0.030 0.000 0.981 204 D HN 0.419 nan 8.370 nan 0.000 0.464 205 K N 0.675 121.099 120.400 0.039 0.000 2.025 205 K HA -0.067 4.255 4.320 0.002 0.000 0.207 205 K C 2.090 178.711 176.600 0.035 0.000 1.049 205 K CA 0.869 57.176 56.287 0.034 0.000 0.933 205 K CB 0.013 32.534 32.500 0.035 0.000 0.714 205 K HN 0.100 nan 8.250 nan 0.000 0.438 206 L N -0.422 120.833 121.223 0.053 0.000 2.408 206 L HA 0.248 4.589 4.340 0.002 0.000 0.215 206 L C 0.631 177.511 176.870 0.017 0.000 1.081 206 L CA 0.186 55.056 54.840 0.049 0.000 0.840 206 L CB 0.165 42.281 42.059 0.096 0.000 1.002 206 L HN 0.472 nan 8.230 nan 0.000 0.468 207 G N 0.671 109.473 108.800 0.004 0.000 2.895 207 G HA2 -0.214 3.748 3.960 0.002 0.000 0.686 207 G HA3 -0.214 3.748 3.960 0.002 0.000 0.686 207 G C 0.095 174.952 174.900 -0.073 0.000 1.108 207 G CA -0.266 44.809 45.100 -0.042 0.000 0.761 207 G HN 0.002 nan 8.290 nan 0.000 0.611 208 I N 2.526 123.029 120.570 -0.112 0.000 2.315 208 I HA -0.047 4.124 4.170 0.002 0.000 0.251 208 I C 2.533 178.560 176.117 -0.151 0.000 1.125 208 I CA 3.229 64.453 61.300 -0.126 0.000 1.392 208 I CB -0.598 37.323 38.000 -0.131 0.000 1.065 208 I HN 0.969 nan 8.210 nan 0.000 0.424 209 G N -0.136 108.505 108.800 -0.264 0.000 2.446 209 G HA2 -0.357 3.604 3.960 0.002 0.000 0.217 209 G HA3 -0.357 3.604 3.960 0.002 0.000 0.217 209 G C 1.739 176.634 174.900 -0.010 0.000 1.168 209 G CA 1.081 46.068 45.100 -0.188 0.000 0.771 209 G HN 0.385 nan 8.290 nan 0.000 0.551 210 K N 0.187 120.568 120.400 -0.031 0.000 2.167 210 K HA 0.113 4.434 4.320 0.002 0.000 0.203 210 K C 2.435 179.016 176.600 -0.032 0.000 1.052 210 K CA 0.773 57.061 56.287 0.002 0.000 0.956 210 K CB -0.433 32.079 32.500 0.020 0.000 0.735 210 K HN 0.156 nan 8.250 nan 0.000 0.451 211 V N 0.916 120.765 119.914 -0.109 0.000 2.343 211 V HA -0.261 3.860 4.120 0.002 0.000 0.247 211 V C 2.279 178.065 176.094 -0.513 0.000 1.051 211 V CA 1.676 63.749 62.300 -0.378 0.000 1.036 211 V CB -0.449 31.114 31.823 -0.433 0.000 0.654 211 V HN 0.357 nan 8.190 nan 0.000 0.451 212 M N -0.737 118.677 119.600 -0.311 0.000 2.229 212 M HA -0.147 4.335 4.480 0.002 0.000 0.264 212 M C 2.090 178.214 176.300 -0.292 0.000 1.063 212 M CA 1.428 56.479 55.300 -0.416 0.000 1.114 212 M CB -1.221 31.281 32.600 -0.164 0.000 1.387 212 M HN 0.430 nan 8.290 nan 0.000 0.420 213 E N 0.263 120.432 120.200 -0.052 0.000 2.051 213 E HA -0.184 4.167 4.350 0.002 0.000 0.192 213 E C 1.931 178.569 176.600 0.064 0.000 0.991 213 E CA 1.188 57.632 56.400 0.074 0.000 0.799 213 E CB 0.091 29.838 29.700 0.079 0.000 0.748 213 E HN 0.547 nan 8.360 nan 0.000 0.449 214 E N -0.531 119.678 120.200 0.016 0.000 2.150 214 E HA -0.139 4.212 4.350 0.002 0.000 0.193 214 E C 2.215 178.890 176.600 0.125 0.000 0.985 214 E CA 1.524 57.992 56.400 0.113 0.000 0.814 214 E CB -0.001 29.847 29.700 0.245 0.000 0.752 214 E HN 0.362 nan 8.360 nan 0.000 0.466 215 T N -1.145 113.349 114.554 -0.100 0.000 2.942 215 T HA -0.068 4.284 4.350 0.002 0.000 0.265 215 T C 1.625 176.380 174.700 0.093 0.000 1.062 215 T CA 0.440 62.509 62.100 -0.051 0.000 1.139 215 T CB -0.272 68.390 68.868 -0.344 0.000 0.883 215 T HN -0.046 nan 8.240 nan 0.000 0.468 216 F N 2.864 122.846 119.950 0.052 0.000 2.407 216 F HA 0.160 4.688 4.527 0.002 0.000 0.299 216 F C 2.816 178.653 175.800 0.062 0.000 1.097 216 F CA 0.304 58.332 58.000 0.046 0.000 1.422 216 F CB -0.624 38.382 39.000 0.011 0.000 1.067 216 F HN 0.414 nan 8.300 nan 0.000 0.539 217 S N -2.027 113.831 115.700 0.264 0.000 2.524 217 S HA -0.075 4.396 4.470 0.002 0.000 0.216 217 S C 1.763 176.473 174.600 0.183 0.000 0.987 217 S CA -0.016 58.293 58.200 0.182 0.000 0.909 217 S CB -0.831 62.458 63.200 0.148 0.000 0.781 217 S HN 0.427 nan 8.310 nan 0.000 0.521 218 Y N 1.883 122.242 120.300 0.098 0.000 2.205 218 Y HA 0.377 4.928 4.550 0.002 0.000 0.292 218 Y C 1.794 177.735 175.900 0.069 0.000 1.119 218 Y CA 0.857 59.002 58.100 0.075 0.000 1.117 218 Y CB -0.265 38.247 38.460 0.087 0.000 1.037 218 Y HN 0.175 nan 8.280 nan 0.000 0.510 219 L N -0.158 121.156 121.223 0.151 0.000 2.313 219 L HA -0.051 4.290 4.340 0.002 0.000 0.214 219 L C 1.399 178.284 176.870 0.026 0.000 1.119 219 L CA 0.811 55.678 54.840 0.045 0.000 0.809 219 L CB -0.030 42.143 42.059 0.191 0.000 0.933 219 L HN 0.339 nan 8.230 nan 0.000 0.449 220 L N -2.209 119.058 121.223 0.072 0.000 2.920 220 L HA 0.226 4.567 4.340 0.002 0.000 0.257 220 L C 2.283 179.162 176.870 0.015 0.000 1.150 220 L CA 0.168 55.031 54.840 0.038 0.000 0.959 220 L CB 0.005 42.093 42.059 0.049 0.000 1.321 220 L HN 0.119 nan 8.230 nan 0.000 0.555 221 G N 0.637 109.451 108.800 0.023 0.000 2.469 221 G HA2 -0.273 3.689 3.960 0.002 0.000 0.219 221 G HA3 -0.273 3.689 3.960 0.002 0.000 0.219 221 G C 1.712 176.607 174.900 -0.009 0.000 1.150 221 G CA 0.831 45.940 45.100 0.015 0.000 0.763 221 G HN 0.229 nan 8.290 nan 0.000 0.561 222 R N -0.822 119.660 120.500 -0.030 0.000 2.039 222 R HA 0.179 4.520 4.340 0.002 0.000 0.218 222 R C 0.216 176.500 176.300 -0.027 0.000 1.220 222 R CA 0.557 56.638 56.100 -0.031 0.000 0.993 222 R CB 0.133 30.405 30.300 -0.047 0.000 0.881 222 R HN 0.043 nan 8.270 nan 0.000 0.450 223 K N 1.480 121.861 120.400 -0.031 0.000 2.259 223 K HA 0.269 4.591 4.320 0.002 0.000 0.252 223 K C -0.997 175.590 176.600 -0.023 0.000 0.936 223 K CA -0.817 55.455 56.287 -0.025 0.000 0.810 223 K CB 1.990 34.475 32.500 -0.024 0.000 1.143 223 K HN -0.206 nan 8.250 nan 0.000 0.427 224 K N 3.067 123.453 120.400 -0.022 0.000 2.276 224 K HA 0.212 4.534 4.320 0.002 0.000 0.285 224 K C 0.140 176.728 176.600 -0.020 0.000 1.062 224 K CA -0.232 56.038 56.287 -0.027 0.000 0.918 224 K CB 0.678 33.156 32.500 -0.037 0.000 1.055 224 K HN 0.545 nan 8.250 nan 0.000 0.477 225 R N 2.363 122.852 120.500 -0.018 0.000 2.855 225 R HA 0.597 4.938 4.340 0.002 0.000 0.266 225 R C -2.792 173.496 176.300 -0.021 0.000 1.034 225 R CA -2.399 53.692 56.100 -0.015 0.000 0.944 225 R CB 0.104 30.399 30.300 -0.009 0.000 1.219 225 R HN 0.220 nan 8.270 nan 0.000 0.474 226 P HA 0.111 nan 4.420 nan 0.000 0.267 226 P C -0.574 176.733 177.300 0.011 0.000 1.200 226 P CA 0.284 63.350 63.100 -0.057 0.000 0.772 226 P CB 0.421 32.017 31.700 -0.173 0.000 0.855 227 I N 2.263 122.877 120.570 0.073 0.000 2.436 227 I HA 0.254 4.426 4.170 0.002 0.000 0.289 227 I C 0.000 176.256 176.117 0.231 0.000 1.010 227 I CA -0.542 60.839 61.300 0.135 0.000 1.098 227 I CB 1.341 39.413 38.000 0.119 0.000 1.266 227 I HN 0.386 nan 8.210 nan 0.000 0.434 228 H N 6.616 125.791 119.070 0.176 0.000 2.685 228 H HA 0.434 4.992 4.556 0.003 0.000 0.307 228 H C -1.275 174.171 175.328 0.196 0.000 1.017 228 H CA -0.695 55.507 56.048 0.256 0.000 1.237 228 H CB 1.268 31.236 29.762 0.343 0.000 1.409 228 H HN 0.436 nan 8.280 nan 0.000 0.488 229 L N 4.843 126.001 121.223 -0.109 0.000 2.268 229 L HA 0.336 4.678 4.340 0.002 0.000 0.289 229 L C -0.426 176.385 176.870 -0.098 0.000 1.064 229 L CA 0.125 54.943 54.840 -0.037 0.000 0.824 229 L CB 0.800 42.852 42.059 -0.010 0.000 1.202 229 L HN 0.559 nan 8.230 nan 0.000 0.433 230 S N 5.562 121.258 115.700 -0.008 0.000 2.434 230 S HA 0.440 4.912 4.470 0.002 0.000 0.318 230 S C -0.805 173.655 174.600 -0.234 0.000 1.062 230 S CA -0.429 57.707 58.200 -0.107 0.000 1.116 230 S CB -0.291 62.766 63.200 -0.240 0.000 0.977 230 S HN 0.440 nan 8.310 nan 0.000 0.480 231 F N 4.147 123.946 119.950 -0.252 0.000 2.436 231 F HA 0.750 5.279 4.527 0.003 0.000 0.340 231 F C 0.157 175.763 175.800 -0.323 0.000 1.113 231 F CA -0.742 57.108 58.000 -0.250 0.000 1.022 231 F CB 1.465 40.358 39.000 -0.178 0.000 1.128 231 F HN 0.624 nan 8.300 nan 0.000 0.466 232 A N 4.398 127.181 122.820 -0.062 0.000 2.346 232 A HA 0.625 4.946 4.320 0.002 0.000 0.313 232 A C -0.078 177.630 177.584 0.207 0.000 1.140 232 A CA -0.486 51.489 52.037 -0.103 0.000 0.826 232 A CB 1.358 20.144 19.000 -0.357 0.000 1.332 232 A HN 0.683 nan 8.150 nan 0.000 0.457 233 V N 0.379 120.359 119.914 0.110 0.000 2.649 233 V HA -0.083 4.038 4.120 0.002 0.000 0.248 233 V C 1.629 177.808 176.094 0.141 0.000 1.054 233 V CA 2.351 64.753 62.300 0.169 0.000 1.073 233 V CB -0.618 31.263 31.823 0.098 0.000 0.699 233 V HN 1.051 nan 8.190 nan 0.000 0.463 234 D N -0.139 120.311 120.400 0.083 0.000 2.368 234 D HA 0.005 4.646 4.640 0.002 0.000 0.250 234 D C 1.626 177.929 176.300 0.004 0.000 1.142 234 D CA 0.923 54.965 54.000 0.070 0.000 0.925 234 D CB -0.343 40.529 40.800 0.121 0.000 0.896 234 D HN 0.357 nan 8.370 nan 0.000 0.525 235 G N -0.408 108.391 108.800 -0.002 0.000 2.683 235 G HA2 0.169 4.130 3.960 0.002 0.000 0.213 235 G HA3 0.169 4.130 3.960 0.002 0.000 0.213 235 G C 0.548 175.455 174.900 0.012 0.000 1.142 235 G CA -0.215 44.839 45.100 -0.078 0.000 0.793 235 G HN 0.269 nan 8.290 nan 0.000 0.534 236 L N 0.187 121.478 121.223 0.114 0.000 2.358 236 L HA 0.355 4.696 4.340 0.002 0.000 0.268 236 L C -0.017 176.981 176.870 0.213 0.000 1.032 236 L CA -1.118 53.832 54.840 0.183 0.000 0.805 236 L CB 1.189 43.392 42.059 0.241 0.000 1.253 236 L HN -0.032 nan 8.230 nan 0.000 0.452 237 D N 1.219 121.807 120.400 0.314 0.000 2.423 237 D HA 0.018 4.659 4.640 0.002 0.000 0.238 237 D C -1.805 174.587 176.300 0.153 0.000 1.142 237 D CA -1.168 52.954 54.000 0.204 0.000 0.884 237 D CB 1.826 42.740 40.800 0.189 0.000 1.199 237 D HN 0.206 nan 8.370 nan 0.000 0.438 238 P HA -0.120 nan 4.420 nan 0.000 0.219 238 P C 1.172 178.446 177.300 -0.043 0.000 1.146 238 P CA 0.614 63.731 63.100 0.028 0.000 0.808 238 P CB 0.248 31.954 31.700 0.010 0.000 0.779 239 V N -2.465 117.338 119.914 -0.186 0.000 3.383 239 V HA -0.134 3.987 4.120 0.002 0.000 0.272 239 V C 1.244 177.057 176.094 -0.468 0.000 1.181 239 V CA 1.576 63.659 62.300 -0.362 0.000 1.171 239 V CB -1.428 30.076 31.823 -0.533 0.000 0.800 239 V HN 0.068 nan 8.190 nan 0.000 0.515 240 F N -0.336 119.642 119.950 0.046 0.000 2.581 240 F HA 0.170 4.698 4.527 0.002 0.000 0.278 240 F C 1.475 177.314 175.800 0.066 0.000 1.000 240 F CA 0.639 58.678 58.000 0.065 0.000 1.230 240 F CB -0.003 39.075 39.000 0.130 0.000 1.008 240 F HN 0.118 nan 8.300 nan 0.000 0.695 241 T N -0.691 114.015 114.554 0.253 0.000 3.390 241 T HA 0.313 4.664 4.350 0.002 0.000 0.351 241 T C -2.119 172.643 174.700 0.104 0.000 1.759 241 T CA -1.768 60.430 62.100 0.164 0.000 1.561 241 T CB 1.029 70.000 68.868 0.171 0.000 1.011 241 T HN -0.089 nan 8.240 nan 0.000 0.689 242 P HA 0.151 nan 4.420 nan 0.000 0.224 242 P C 0.833 178.160 177.300 0.044 0.000 1.157 242 P CA 0.214 63.340 63.100 0.042 0.000 0.799 242 P CB 0.018 31.728 31.700 0.018 0.000 0.809 243 A N 0.821 123.670 122.820 0.047 0.000 3.051 243 A HA 0.376 4.698 4.320 0.002 0.000 0.257 243 A C 0.075 177.690 177.584 0.052 0.000 1.785 243 A CA 0.280 52.342 52.037 0.042 0.000 1.420 243 A CB -1.352 17.670 19.000 0.037 0.000 1.063 243 A HN 0.203 nan 8.150 nan 0.000 0.630 244 T N -1.960 112.630 114.554 0.059 0.000 2.896 244 T HA 0.542 4.893 4.350 0.002 0.000 0.297 244 T C 1.207 175.952 174.700 0.074 0.000 1.108 244 T CA -0.042 62.102 62.100 0.073 0.000 1.004 244 T CB 1.715 70.638 68.868 0.092 0.000 1.159 244 T HN 0.301 nan 8.240 nan 0.000 0.499 245 G N 0.236 109.089 108.800 0.089 0.000 2.494 245 G HA2 0.146 4.107 3.960 0.002 0.000 0.216 245 G HA3 0.146 4.107 3.960 0.002 0.000 0.216 245 G C 0.541 175.505 174.900 0.108 0.000 1.140 245 G CA 0.211 45.361 45.100 0.083 0.000 0.801 245 G HN 0.713 nan 8.290 nan 0.000 0.536 246 T N 2.557 117.203 114.554 0.153 0.000 3.516 246 T HA 0.329 4.681 4.350 0.002 0.000 0.245 246 T C -2.658 172.165 174.700 0.206 0.000 1.077 246 T CA -0.984 61.226 62.100 0.184 0.000 1.222 246 T CB 1.501 70.487 68.868 0.196 0.000 1.045 246 T HN 0.129 nan 8.240 nan 0.000 0.585 247 P HA 0.265 nan 4.420 nan 0.000 0.266 247 P C -0.704 176.643 177.300 0.079 0.000 1.195 247 P CA -0.076 63.080 63.100 0.093 0.000 0.768 247 P CB 1.133 32.872 31.700 0.065 0.000 0.838 248 V N 3.331 123.271 119.914 0.042 0.000 2.623 248 V HA 0.164 4.285 4.120 0.002 0.000 0.304 248 V C 0.601 176.698 176.094 0.006 0.000 1.054 248 V CA -1.034 61.277 62.300 0.019 0.000 0.882 248 V CB 1.910 33.721 31.823 -0.019 0.000 1.002 248 V HN 0.541 nan 8.190 nan 0.000 0.424 249 V N 1.491 121.409 119.914 0.007 0.000 2.963 249 V HA 0.757 4.879 4.120 0.002 0.000 0.306 249 V C 1.068 177.165 176.094 0.005 0.000 1.077 249 V CA 0.634 62.937 62.300 0.004 0.000 1.124 249 V CB 0.578 32.400 31.823 -0.002 0.000 0.987 249 V HN 2.104 nan 8.190 nan 0.000 0.487 250 G N 2.003 110.812 108.800 0.015 0.000 2.341 250 G HA2 0.116 4.078 3.960 0.002 0.000 0.278 250 G HA3 0.116 4.078 3.960 0.002 0.000 0.278 250 G C 0.255 175.176 174.900 0.034 0.000 1.111 250 G CA 0.072 45.186 45.100 0.023 0.000 0.982 250 G HN 1.832 nan 8.290 nan 0.000 0.502 251 G N -1.205 107.632 108.800 0.062 0.000 2.753 251 G HA2 0.763 4.724 3.960 0.002 0.000 0.285 251 G HA3 0.763 4.724 3.960 0.002 0.000 0.285 251 G C 0.444 175.410 174.900 0.110 0.000 1.344 251 G CA -1.272 43.870 45.100 0.069 0.000 1.050 251 G HN 0.747 nan 8.290 nan 0.000 0.532 252 L N 0.798 122.073 121.223 0.086 0.000 2.485 252 L HA 0.189 4.530 4.340 0.002 0.000 0.275 252 L C 1.260 178.199 176.870 0.115 0.000 1.207 252 L CA -0.120 54.764 54.840 0.074 0.000 0.855 252 L CB 0.841 42.919 42.059 0.031 0.000 1.114 252 L HN 0.448 nan 8.230 nan 0.000 0.485 253 S N 1.090 116.822 115.700 0.054 0.000 2.614 253 S HA 0.046 4.518 4.470 0.002 0.000 0.265 253 S C 0.841 175.147 174.600 -0.491 0.000 1.303 253 S CA -0.336 57.816 58.200 -0.080 0.000 1.000 253 S CB 0.510 63.733 63.200 0.038 0.000 0.935 253 S HN 0.523 nan 8.310 nan 0.000 0.551 254 Y N 3.036 122.503 120.300 -1.388 0.000 2.256 254 Y HA -0.124 4.427 4.550 0.001 0.000 0.288 254 Y C 2.247 177.920 175.900 -0.379 0.000 1.155 254 Y CA 1.939 59.494 58.100 -0.907 0.000 1.203 254 Y CB -0.070 37.816 38.460 -0.957 0.000 0.980 254 Y HN 0.678 nan 8.280 nan 0.000 0.530 255 R N 0.109 120.477 120.500 -0.220 0.000 2.066 255 R HA -0.128 4.214 4.340 0.002 0.000 0.232 255 R C 2.179 178.419 176.300 -0.101 0.000 1.131 255 R CA 1.832 57.863 56.100 -0.115 0.000 0.955 255 R CB -0.260 30.032 30.300 -0.014 0.000 0.851 255 R HN 0.468 nan 8.270 nan 0.000 0.432 256 E N -0.344 119.804 120.200 -0.086 0.000 2.150 256 E HA -0.095 4.256 4.350 0.002 0.000 0.193 256 E C 2.062 178.658 176.600 -0.006 0.000 0.985 256 E CA 0.930 57.318 56.400 -0.019 0.000 0.814 256 E CB -0.126 29.561 29.700 -0.023 0.000 0.752 256 E HN 0.471 nan 8.360 nan 0.000 0.466 257 G N 1.723 110.468 108.800 -0.092 0.000 2.480 257 G HA2 -0.263 3.698 3.960 0.002 0.000 0.216 257 G HA3 -0.263 3.698 3.960 0.002 0.000 0.216 257 G C 1.584 176.421 174.900 -0.105 0.000 1.200 257 G CA 0.566 45.641 45.100 -0.043 0.000 0.782 257 G HN 0.086 nan 8.290 nan 0.000 0.554 258 L N -1.050 120.009 121.223 -0.274 0.000 2.042 258 L HA -0.115 4.226 4.340 0.002 0.000 0.210 258 L C 2.609 179.419 176.870 -0.100 0.000 1.076 258 L CA 1.412 56.102 54.840 -0.251 0.000 0.749 258 L CB -0.515 41.346 42.059 -0.330 0.000 0.893 258 L HN 0.298 nan 8.230 nan 0.000 0.432 259 Y N 0.831 121.055 120.300 -0.126 0.000 2.151 259 Y HA -0.305 4.246 4.550 0.001 0.000 0.284 259 Y C 2.409 178.284 175.900 -0.041 0.000 1.166 259 Y CA 1.678 59.738 58.100 -0.068 0.000 1.163 259 Y CB -0.214 38.209 38.460 -0.061 0.000 0.974 259 Y HN 0.046 nan 8.280 nan 0.000 0.511 260 I N -0.512 120.074 120.570 0.026 0.000 2.208 260 I HA -0.358 3.813 4.170 0.002 0.000 0.245 260 I C 2.370 178.455 176.117 -0.053 0.000 1.097 260 I CA 2.045 63.332 61.300 -0.022 0.000 1.363 260 I CB -0.789 37.237 38.000 0.044 0.000 1.051 260 I HN 0.363 nan 8.210 nan 0.000 0.413 261 T N -2.284 112.233 114.554 -0.061 0.000 2.951 261 T HA -0.066 4.285 4.350 0.002 0.000 0.268 261 T C 1.544 176.179 174.700 -0.109 0.000 1.073 261 T CA 0.793 62.834 62.100 -0.097 0.000 1.134 261 T CB -0.296 68.464 68.868 -0.181 0.000 0.884 261 T HN 0.410 nan 8.240 nan 0.000 0.479 262 E N 0.676 120.785 120.200 -0.152 0.000 2.285 262 E HA -0.023 4.329 4.350 0.002 0.000 0.194 262 E C 2.160 178.702 176.600 -0.097 0.000 0.997 262 E CA 0.481 56.812 56.400 -0.115 0.000 0.845 262 E CB 0.079 29.687 29.700 -0.152 0.000 0.782 262 E HN 0.421 nan 8.360 nan 0.000 0.491 263 E N 0.407 120.495 120.200 -0.185 0.000 2.230 263 E HA -0.000 4.351 4.350 0.002 0.000 0.192 263 E C 1.930 178.602 176.600 0.119 0.000 0.987 263 E CA 0.385 56.745 56.400 -0.067 0.000 0.841 263 E CB 0.250 29.890 29.700 -0.099 0.000 0.783 263 E HN 0.338 nan 8.360 nan 0.000 0.481 264 I N 0.161 120.815 120.570 0.139 0.000 2.584 264 I HA -0.207 3.964 4.170 0.002 0.000 0.255 264 I C 2.271 178.399 176.117 0.018 0.000 1.145 264 I CA 0.504 61.894 61.300 0.151 0.000 1.462 264 I CB -0.148 37.934 38.000 0.136 0.000 1.102 264 I HN 0.047 nan 8.210 nan 0.000 0.433 265 Y N 2.342 122.581 120.300 -0.101 0.000 2.242 265 Y HA -0.180 4.372 4.550 0.003 0.000 0.291 265 Y C 2.234 178.092 175.900 -0.068 0.000 1.137 265 Y CA 1.454 59.498 58.100 -0.094 0.000 1.181 265 Y CB -0.257 38.143 38.460 -0.100 0.000 0.989 265 Y HN -0.049 nan 8.280 nan 0.000 0.527 266 K N -0.436 119.811 120.400 -0.254 0.000 2.280 266 K HA -0.126 4.196 4.320 0.002 0.000 0.202 266 K C 1.942 178.333 176.600 -0.348 0.000 1.047 266 K CA 1.614 57.696 56.287 -0.343 0.000 0.942 266 K CB -0.285 32.110 32.500 -0.175 0.000 0.739 266 K HN 0.558 nan 8.250 nan 0.000 0.457 267 T N -2.818 111.529 114.554 -0.346 0.000 3.055 267 T HA 0.045 4.396 4.350 0.002 0.000 0.265 267 T C 1.574 176.125 174.700 -0.248 0.000 1.111 267 T CA 0.617 62.505 62.100 -0.354 0.000 1.118 267 T CB -0.115 68.481 68.868 -0.453 0.000 0.909 267 T HN 0.311 nan 8.240 nan 0.000 0.501 268 G N 1.251 109.905 108.800 -0.244 0.000 2.212 268 G HA2 -0.252 3.709 3.960 0.002 0.000 0.267 268 G HA3 -0.252 3.709 3.960 0.002 0.000 0.267 268 G C 0.545 175.405 174.900 -0.067 0.000 1.002 268 G CA 0.706 45.713 45.100 -0.155 0.000 0.729 268 G HN 0.601 nan 8.290 nan 0.000 0.517 269 L N -0.855 120.322 121.223 -0.076 0.000 2.693 269 L HA 0.408 4.749 4.340 0.002 0.000 0.235 269 L C 1.196 178.076 176.870 0.018 0.000 1.127 269 L CA -0.640 54.177 54.840 -0.038 0.000 0.914 269 L CB 0.316 42.332 42.059 -0.071 0.000 1.193 269 L HN 0.269 nan 8.230 nan 0.000 0.502 270 L N -0.537 120.711 121.223 0.042 0.000 2.513 270 L HA -0.028 4.314 4.340 0.002 0.000 0.272 270 L C 1.047 177.995 176.870 0.130 0.000 1.187 270 L CA 0.966 55.854 54.840 0.079 0.000 0.895 270 L CB 1.132 43.219 42.059 0.047 0.000 1.147 270 L HN -0.053 nan 8.230 nan 0.000 0.483 271 S N 2.310 118.112 115.700 0.170 0.000 2.741 271 S HA 0.472 4.944 4.470 0.002 0.000 0.245 271 S C 0.374 175.061 174.600 0.145 0.000 1.083 271 S CA 0.313 58.642 58.200 0.214 0.000 0.873 271 S CB 0.155 63.535 63.200 0.301 0.000 0.814 271 S HN 0.848 nan 8.310 nan 0.000 0.476 272 G N 1.144 110.060 108.800 0.193 0.000 2.620 272 G HA2 0.667 4.628 3.960 0.002 0.000 0.301 272 G HA3 0.667 4.628 3.960 0.002 0.000 0.301 272 G C -1.963 172.770 174.900 -0.278 0.000 1.347 272 G CA -0.413 44.650 45.100 -0.062 0.000 0.971 272 G HN 0.330 nan 8.290 nan 0.000 0.488 273 L N 1.070 122.157 121.223 -0.226 0.000 2.409 273 L HA 0.618 4.960 4.340 0.002 0.000 0.262 273 L C -1.597 175.202 176.870 -0.117 0.000 0.992 273 L CA -0.926 53.798 54.840 -0.194 0.000 0.817 273 L CB 2.700 44.719 42.059 -0.066 0.000 1.350 273 L HN 0.407 nan 8.230 nan 0.000 0.411 274 D N 4.992 125.342 120.400 -0.083 0.000 2.620 274 D HA 0.391 5.032 4.640 0.002 0.000 0.252 274 D C -0.505 175.795 176.300 0.000 0.000 1.207 274 D CA -0.163 53.838 54.000 0.002 0.000 0.884 274 D CB 2.658 43.493 40.800 0.058 0.000 1.262 274 D HN 0.218 nan 8.370 nan 0.000 0.552 275 I N 3.474 124.040 120.570 -0.006 0.000 2.442 275 I HA 0.226 4.397 4.170 0.002 0.000 0.279 275 I C 0.088 176.198 176.117 -0.012 0.000 1.081 275 I CA -0.269 61.012 61.300 -0.032 0.000 1.197 275 I CB -0.015 37.952 38.000 -0.056 0.000 1.394 275 I HN 0.178 nan 8.210 nan 0.000 0.488 276 M N 3.447 123.017 119.600 -0.050 0.000 2.649 276 M HA 0.397 4.878 4.480 0.002 0.000 0.294 276 M C 1.059 177.327 176.300 -0.055 0.000 1.206 276 M CA -0.306 54.954 55.300 -0.066 0.000 0.928 276 M CB 0.675 33.158 32.600 -0.195 0.000 1.571 276 M HN 0.295 nan 8.290 nan 0.000 0.501 277 E N -1.074 119.125 120.200 -0.002 0.000 3.253 277 E HA -0.144 4.208 4.350 0.002 0.000 0.284 277 E C -0.659 175.972 176.600 0.050 0.000 0.958 277 E CA 0.395 56.822 56.400 0.045 0.000 0.917 277 E CB -2.112 27.615 29.700 0.045 0.000 1.466 277 E HN 0.510 nan 8.360 nan 0.000 0.455 278 V N 2.255 122.193 119.914 0.041 0.000 2.403 278 V HA 0.060 4.182 4.120 0.002 0.000 0.265 278 V C 0.763 176.882 176.094 0.042 0.000 1.034 278 V CA 0.060 62.385 62.300 0.041 0.000 1.036 278 V CB 0.675 32.516 31.823 0.031 0.000 1.032 278 V HN 0.123 nan 8.190 nan 0.000 0.478 279 N N 7.437 126.162 118.700 0.042 0.000 2.511 279 N HA 0.349 5.090 4.740 0.002 0.000 0.249 279 N C -1.956 173.571 175.510 0.029 0.000 0.971 279 N CA -1.997 51.073 53.050 0.034 0.000 0.938 279 N CB 2.503 41.010 38.487 0.033 0.000 1.131 279 N HN 0.184 nan 8.380 nan 0.000 0.505 280 P HA -0.084 nan 4.420 nan 0.000 0.216 280 P C 1.168 178.478 177.300 0.016 0.000 1.153 280 P CA 1.552 64.665 63.100 0.021 0.000 0.848 280 P CB 0.129 31.841 31.700 0.020 0.000 0.787 281 T N -3.340 111.223 114.554 0.014 0.000 3.098 281 T HA -0.020 4.332 4.350 0.002 0.000 0.266 281 T C 1.390 176.096 174.700 0.010 0.000 1.145 281 T CA 0.718 62.824 62.100 0.010 0.000 1.092 281 T CB -1.080 67.791 68.868 0.006 0.000 0.908 281 T HN 0.040 nan 8.240 nan 0.000 0.526 282 L N 1.036 122.267 121.223 0.015 0.000 2.629 282 L HA 0.392 4.733 4.340 0.002 0.000 0.230 282 L C 1.414 178.294 176.870 0.017 0.000 1.151 282 L CA -0.562 54.288 54.840 0.016 0.000 0.924 282 L CB -0.184 41.888 42.059 0.022 0.000 1.137 282 L HN 0.360 nan 8.230 nan 0.000 0.457 283 G N -0.434 108.375 108.800 0.015 0.000 2.372 283 G HA2 0.163 4.124 3.960 0.002 0.000 0.283 283 G HA3 0.163 4.124 3.960 0.002 0.000 0.283 283 G C 0.519 175.424 174.900 0.008 0.000 1.177 283 G CA -0.403 44.705 45.100 0.013 0.000 0.842 283 G HN 0.127 nan 8.290 nan 0.000 0.503 284 K N -0.246 120.157 120.400 0.005 0.000 2.432 284 K HA 0.045 4.366 4.320 0.002 0.000 0.196 284 K C 1.019 177.619 176.600 0.000 0.000 1.038 284 K CA 1.012 57.300 56.287 0.002 0.000 0.986 284 K CB 0.159 32.658 32.500 -0.001 0.000 0.782 284 K HN 0.671 nan 8.250 nan 0.000 0.485 285 T N -4.067 110.488 114.554 0.000 0.000 2.932 285 T HA 0.234 4.586 4.350 0.002 0.000 0.318 285 T C -2.723 171.977 174.700 0.001 0.000 1.265 285 T CA -1.802 60.298 62.100 -0.001 0.000 1.036 285 T CB 1.984 70.849 68.868 -0.004 0.000 1.209 285 T HN -0.327 nan 8.240 nan 0.000 0.484 286 P HA -0.108 nan 4.420 nan 0.000 0.220 286 P C 1.336 178.637 177.300 0.003 0.000 1.144 286 P CA 1.281 64.382 63.100 0.003 0.000 0.800 286 P CB 0.187 31.887 31.700 0.002 0.000 0.772 287 E N 1.124 121.324 120.200 -0.000 0.000 2.031 287 E HA -0.226 4.125 4.350 0.002 0.000 0.193 287 E C 1.767 178.368 176.600 0.001 0.000 0.994 287 E CA 1.636 58.034 56.400 -0.002 0.000 0.800 287 E CB -1.187 28.509 29.700 -0.007 0.000 0.752 287 E HN 0.235 nan 8.360 nan 0.000 0.447 288 E N 0.217 120.418 120.200 0.002 0.000 2.171 288 E HA -0.167 4.184 4.350 0.002 0.000 0.197 288 E C 2.245 178.856 176.600 0.017 0.000 0.997 288 E CA 1.531 57.936 56.400 0.007 0.000 0.810 288 E CB -0.095 29.608 29.700 0.005 0.000 0.738 288 E HN 0.248 nan 8.360 nan 0.000 0.467 289 V N 1.178 121.101 119.914 0.014 0.000 2.323 289 V HA -0.207 3.915 4.120 0.002 0.000 0.244 289 V C 2.377 178.482 176.094 0.019 0.000 1.041 289 V CA 2.013 64.324 62.300 0.018 0.000 1.025 289 V CB -0.800 31.032 31.823 0.014 0.000 0.656 289 V HN 0.266 nan 8.190 nan 0.000 0.451 290 T N -0.253 114.308 114.554 0.013 0.000 2.607 290 T HA -0.267 4.084 4.350 0.002 0.000 0.267 290 T C 2.032 176.741 174.700 0.015 0.000 1.049 290 T CA 2.037 64.143 62.100 0.010 0.000 1.162 290 T CB -0.288 68.582 68.868 0.003 0.000 0.863 290 T HN 0.329 nan 8.240 nan 0.000 0.424 291 R N 0.219 120.728 120.500 0.015 0.000 2.154 291 R HA -0.194 4.147 4.340 0.002 0.000 0.236 291 R C 2.638 178.969 176.300 0.052 0.000 1.121 291 R CA 2.395 58.510 56.100 0.026 0.000 0.915 291 R CB -0.953 29.364 30.300 0.028 0.000 0.856 291 R HN 0.380 nan 8.270 nan 0.000 0.431 292 T N 0.582 115.171 114.554 0.059 0.000 2.570 292 T HA -0.206 4.145 4.350 0.002 0.000 0.266 292 T C 1.932 176.665 174.700 0.054 0.000 1.071 292 T CA 2.071 64.214 62.100 0.071 0.000 1.172 292 T CB -0.547 68.357 68.868 0.059 0.000 0.864 292 T HN 0.089 nan 8.240 nan 0.000 0.421 293 V N 2.376 122.311 119.914 0.035 0.000 2.278 293 V HA -0.267 3.854 4.120 0.002 0.000 0.251 293 V C 2.492 178.599 176.094 0.022 0.000 1.062 293 V CA 2.044 64.358 62.300 0.023 0.000 1.038 293 V CB -0.882 30.952 31.823 0.018 0.000 0.646 293 V HN 0.416 nan 8.190 nan 0.000 0.447 294 N N 0.297 119.013 118.700 0.028 0.000 2.094 294 N HA -0.171 4.570 4.740 0.002 0.000 0.191 294 N C 2.037 177.586 175.510 0.064 0.000 1.023 294 N CA 2.152 55.220 53.050 0.031 0.000 0.857 294 N CB -0.630 37.867 38.487 0.017 0.000 1.013 294 N HN 0.729 nan 8.380 nan 0.000 0.426 295 T N -2.391 112.226 114.554 0.106 0.000 3.055 295 T HA 0.207 4.559 4.350 0.002 0.000 0.265 295 T C 1.736 176.452 174.700 0.027 0.000 1.111 295 T CA 0.869 63.093 62.100 0.205 0.000 1.118 295 T CB -0.107 68.960 68.868 0.332 0.000 0.909 295 T HN 0.143 nan 8.240 nan 0.000 0.501 296 A N 0.683 123.495 122.820 -0.013 0.000 1.970 296 A HA 0.273 4.594 4.320 0.002 0.000 0.216 296 A C 2.469 179.986 177.584 -0.111 0.000 1.170 296 A CA 1.005 52.984 52.037 -0.096 0.000 0.645 296 A CB -0.632 18.337 19.000 -0.052 0.000 0.816 296 A HN 0.422 nan 8.150 nan 0.000 0.447 297 V N -0.255 119.628 119.914 -0.052 0.000 2.407 297 V HA -0.151 3.971 4.120 0.002 0.000 0.245 297 V C 3.029 179.085 176.094 -0.063 0.000 1.041 297 V CA 1.661 63.934 62.300 -0.045 0.000 1.040 297 V CB -0.997 30.818 31.823 -0.013 0.000 0.671 297 V HN 0.575 nan 8.190 nan 0.000 0.455 298 A N 0.036 122.831 122.820 -0.041 0.000 1.883 298 A HA -0.184 4.138 4.320 0.002 0.000 0.217 298 A C 2.212 179.694 177.584 -0.170 0.000 1.186 298 A CA 1.890 53.895 52.037 -0.053 0.000 0.624 298 A CB -0.629 18.410 19.000 0.065 0.000 0.822 298 A HN 0.478 nan 8.150 nan 0.000 0.444 299 L N -0.578 120.490 121.223 -0.258 0.000 2.013 299 L HA -0.225 4.116 4.340 0.002 0.000 0.212 299 L C 2.864 179.525 176.870 -0.348 0.000 1.073 299 L CA 1.934 56.539 54.840 -0.391 0.000 0.753 299 L CB -1.177 40.503 42.059 -0.631 0.000 0.890 299 L HN 0.412 nan 8.230 nan 0.000 0.432 300 T N 0.442 114.831 114.554 -0.275 0.000 2.595 300 T HA -0.218 4.133 4.350 0.002 0.000 0.264 300 T C 1.953 176.540 174.700 -0.188 0.000 1.058 300 T CA 1.446 63.418 62.100 -0.213 0.000 1.166 300 T CB -0.503 68.315 68.868 -0.084 0.000 0.863 300 T HN 0.195 nan 8.240 nan 0.000 0.415 301 L N 1.035 122.197 121.223 -0.102 0.000 2.129 301 L HA -0.167 4.175 4.340 0.002 0.000 0.212 301 L C 2.873 179.638 176.870 -0.175 0.000 1.087 301 L CA 1.235 56.033 54.840 -0.069 0.000 0.757 301 L CB -0.710 41.316 42.059 -0.054 0.000 0.896 301 L HN 0.305 nan 8.230 nan 0.000 0.434 302 S N -0.979 114.583 115.700 -0.229 0.000 2.402 302 S HA -0.177 4.294 4.470 0.002 0.000 0.229 302 S C 2.055 176.443 174.600 -0.353 0.000 1.021 302 S CA 1.210 59.252 58.200 -0.262 0.000 0.974 302 S CB -0.261 62.800 63.200 -0.232 0.000 0.800 302 S HN 0.529 nan 8.310 nan 0.000 0.484 303 C N 0.687 119.706 119.300 -0.468 0.000 2.422 303 C HA 0.115 4.576 4.460 0.002 0.000 0.286 303 C C 1.035 175.529 174.990 -0.826 0.000 1.412 303 C CA 0.219 58.842 59.018 -0.658 0.000 1.786 303 C CB -1.658 25.502 27.740 -0.967 0.000 1.835 303 C HN 0.613 nan 8.230 nan 0.000 0.533 304 F N -0.056 119.677 119.950 -0.362 0.000 2.855 304 F HA 0.473 5.000 4.527 0.001 0.000 0.317 304 F C 1.367 176.771 175.800 -0.661 0.000 1.169 304 F CA 0.337 58.040 58.000 -0.494 0.000 1.299 304 F CB -0.237 38.409 39.000 -0.590 0.000 0.962 304 F HN 0.232 nan 8.300 nan 0.000 0.506 305 G N -0.461 107.600 108.800 -1.232 0.000 2.561 305 G HA2 -0.241 3.720 3.960 0.002 0.000 0.203 305 G HA3 -0.241 3.720 3.960 0.002 0.000 0.203 305 G C 0.400 175.012 174.900 -0.481 0.000 1.101 305 G CA -0.319 44.111 45.100 -1.118 0.000 0.711 305 G HN 0.145 nan 8.290 nan 0.000 0.511 306 T N 3.559 117.946 114.554 -0.278 0.000 2.738 306 T HA 0.386 4.737 4.350 0.002 0.000 0.277 306 T C 0.311 174.930 174.700 -0.136 0.000 0.981 306 T CA 0.887 62.896 62.100 -0.152 0.000 1.211 306 T CB 0.554 69.359 68.868 -0.104 0.000 0.932 306 T HN 0.509 nan 8.240 nan 0.000 0.522 307 K N 2.475 122.826 120.400 -0.081 0.000 2.118 307 K HA 0.368 4.689 4.320 0.002 0.000 0.254 307 K C 1.196 177.784 176.600 -0.021 0.000 0.961 307 K CA -1.002 55.260 56.287 -0.042 0.000 0.876 307 K CB 1.466 33.961 32.500 -0.008 0.000 1.077 307 K HN 0.396 nan 8.250 nan 0.000 0.440 308 R N 1.182 121.680 120.500 -0.004 0.000 2.235 308 R HA -0.126 4.215 4.340 0.002 0.000 0.213 308 R C 1.642 177.954 176.300 0.019 0.000 1.059 308 R CA 1.201 57.309 56.100 0.013 0.000 0.997 308 R CB 0.025 30.342 30.300 0.029 0.000 0.884 308 R HN 0.730 nan 8.270 nan 0.000 0.462 309 E N 0.219 120.430 120.200 0.019 0.000 2.158 309 E HA 0.078 4.429 4.350 0.002 0.000 0.191 309 E C 0.718 177.327 176.600 0.015 0.000 0.982 309 E CA 0.678 57.091 56.400 0.022 0.000 0.823 309 E CB 0.265 29.983 29.700 0.029 0.000 0.766 309 E HN 0.174 nan 8.360 nan 0.000 0.468 310 G N -0.193 108.610 108.800 0.006 0.000 2.351 310 G HA2 0.117 4.078 3.960 0.002 0.000 0.353 310 G HA3 0.117 4.078 3.960 0.002 0.000 0.353 310 G C -1.860 173.033 174.900 -0.011 0.000 1.358 310 G CA -0.613 44.486 45.100 -0.001 0.000 0.995 310 G HN 0.185 nan 8.290 nan 0.000 0.611 311 N N 0.069 118.760 118.700 -0.015 0.000 2.324 311 N HA 0.629 5.370 4.740 0.002 0.000 0.285 311 N C -0.875 174.636 175.510 0.002 0.000 1.076 311 N CA -0.987 52.040 53.050 -0.039 0.000 0.864 311 N CB 1.819 40.286 38.487 -0.032 0.000 1.632 311 N HN 0.832 nan 8.380 nan 0.000 0.478 312 H N -0.602 118.470 119.070 0.003 0.000 2.806 312 H HA 0.447 5.005 4.556 0.002 0.000 0.367 312 H C -1.194 174.223 175.328 0.148 0.000 1.136 312 H CA -0.923 55.144 56.048 0.032 0.000 1.178 312 H CB 1.663 31.395 29.762 -0.050 0.000 1.718 312 H HN 0.296 nan 8.280 nan 0.000 0.540 313 K N 3.365 124.001 120.400 0.394 0.000 2.416 313 K HA 0.183 4.505 4.320 0.002 0.000 0.283 313 K C -2.360 174.410 176.600 0.282 0.000 1.037 313 K CA -1.313 55.126 56.287 0.252 0.000 0.995 313 K CB 0.362 32.986 32.500 0.206 0.000 0.938 313 K HN 0.403 nan 8.250 nan 0.000 0.475 314 P HA -0.061 nan 4.420 nan 0.000 0.265 314 P C -0.742 176.618 177.300 0.099 0.000 1.187 314 P CA 0.642 63.825 63.100 0.138 0.000 0.766 314 P CB 0.497 32.235 31.700 0.063 0.000 0.820 315 E N -1.719 118.535 120.200 0.090 0.000 3.916 315 E HA -0.171 4.180 4.350 0.002 0.000 0.331 315 E C -0.474 176.116 176.600 -0.017 0.000 0.729 315 E CA 1.056 57.475 56.400 0.032 0.000 1.222 315 E CB -1.854 27.854 29.700 0.012 0.000 1.633 315 E HN 0.444 nan 8.360 nan 0.000 0.437 316 T N 1.216 115.750 114.554 -0.033 0.000 2.743 316 T HA 0.255 4.607 4.350 0.002 0.000 0.292 316 T C -0.491 174.035 174.700 -0.290 0.000 0.972 316 T CA -0.496 61.468 62.100 -0.228 0.000 0.967 316 T CB 1.054 69.668 68.868 -0.423 0.000 0.926 316 T HN 0.093 nan 8.240 nan 0.000 0.459 317 D N 2.097 122.363 120.400 -0.224 0.000 2.422 317 D HA 0.136 4.778 4.640 0.002 0.000 0.227 317 D C 0.255 176.447 176.300 -0.180 0.000 1.190 317 D CA -0.325 53.597 54.000 -0.130 0.000 0.905 317 D CB 0.227 40.984 40.800 -0.070 0.000 1.034 317 D HN 0.504 nan 8.370 nan 0.000 0.507 318 Y N 2.413 122.684 120.300 -0.048 0.000 2.680 318 Y HA 0.076 4.628 4.550 0.005 0.000 0.303 318 Y C 0.658 176.540 175.900 -0.029 0.000 1.166 318 Y CA 0.304 58.383 58.100 -0.036 0.000 1.344 318 Y CB -0.051 38.380 38.460 -0.049 0.000 1.002 318 Y HN 0.334 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.266 121.223 0.072 0.000 2.949 319 L HA 0.000 4.341 4.340 0.002 0.000 0.249 319 L CA 0.000 54.865 54.840 0.041 0.000 0.813 319 L CB 0.000 42.078 42.059 0.032 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502