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 3nyw_1_B DATA FIRST_RESID 4 DATA SEQUENCE QKGLAIITGA SQGIGAVIAA GLATDGYRVV LIARSKQNLE KVHDEIXRSN DATA SEQUENCE KHVQEPIVLP LDITDCTKAD TEIKDIHQKY GAVDILVNAA AXFXXXXXXE DATA SEQUENCE PVDNFRKIXE INVIAQYGIL KTVTEIXKVQ KNGYIFNVAX XXXXXXXADG DATA SEQUENCE GIYGSTKFAL LGLAESLYRE LAPLGIRVTT LCPGWVNTDX AKKXXXXFKD DATA SEQUENCE EEXIQPDDLL NTIRCLLNLS ENVCIKDIVF EXKKSII 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 4 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 4 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 5 K N 1.801 122.169 120.400 -0.055 0.000 2.297 5 K HA 0.635 4.955 4.320 -0.000 0.000 0.286 5 K C 0.289 176.919 176.600 0.049 0.000 1.053 5 K CA 0.162 56.404 56.287 -0.075 0.000 0.940 5 K CB 1.241 33.483 32.500 -0.429 0.000 1.019 5 K HN 0.724 nan 8.250 nan 0.000 0.475 6 G N 2.754 111.660 108.800 0.178 0.000 2.773 6 G HA2 0.317 4.277 3.960 -0.000 0.000 0.186 6 G HA3 0.317 4.277 3.960 -0.000 0.000 0.186 6 G C -0.228 174.813 174.900 0.235 0.000 1.411 6 G CA -0.855 44.354 45.100 0.182 0.000 1.054 6 G HN 0.421 nan 8.290 nan 0.000 0.579 7 L N 0.459 121.785 121.223 0.172 0.000 2.439 7 L HA 0.475 4.815 4.340 -0.000 0.000 0.269 7 L C 0.444 177.366 176.870 0.086 0.000 1.179 7 L CA -0.277 54.635 54.840 0.121 0.000 0.828 7 L CB 1.213 43.330 42.059 0.096 0.000 1.106 7 L HN 0.470 nan 8.230 nan 0.000 0.467 8 A N 4.818 127.658 122.820 0.032 0.000 2.466 8 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 8 A C -0.592 176.973 177.584 -0.033 0.000 1.234 8 A CA -0.457 51.540 52.037 -0.067 0.000 0.752 8 A CB 0.338 19.234 19.000 -0.173 0.000 1.153 8 A HN 0.604 nan 8.150 nan 0.000 0.458 9 I N 2.847 123.405 120.570 -0.021 0.000 2.352 9 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 9 I C -0.805 175.305 176.117 -0.011 0.000 1.036 9 I CA -0.133 61.161 61.300 -0.010 0.000 1.336 9 I CB 0.986 38.985 38.000 -0.002 0.000 1.407 9 I HN 0.448 nan 8.210 nan 0.000 0.497 10 I N 5.609 126.172 120.570 -0.011 0.000 2.410 10 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 10 I C 0.427 176.542 176.117 -0.004 0.000 1.009 10 I CA -0.256 61.038 61.300 -0.010 0.000 1.111 10 I CB 1.912 39.899 38.000 -0.021 0.000 1.262 10 I HN 0.538 nan 8.210 nan 0.000 0.443 11 T N 1.528 116.082 114.554 0.001 0.000 2.922 11 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 11 T C 0.977 175.680 174.700 0.005 0.000 1.005 11 T CA -0.120 61.982 62.100 0.005 0.000 1.061 11 T CB 1.447 70.320 68.868 0.008 0.000 1.007 11 T HN 1.209 nan 8.240 nan 0.000 0.502 12 G N 0.683 109.488 108.800 0.008 0.000 2.221 12 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.265 12 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.265 12 G C 0.794 175.697 174.900 0.004 0.000 1.041 12 G CA 0.044 45.151 45.100 0.010 0.000 0.807 12 G HN 1.461 nan 8.290 nan 0.000 0.502 13 A N -0.078 122.743 122.820 0.003 0.000 2.169 13 A HA 0.405 4.725 4.320 -0.000 0.000 0.212 13 A C 2.463 180.051 177.584 0.006 0.000 1.153 13 A CA 1.931 53.968 52.037 0.001 0.000 0.756 13 A CB -0.322 18.679 19.000 0.001 0.000 0.813 13 A HN 1.676 nan 8.150 nan 0.000 0.471 14 S N -1.728 113.978 115.700 0.010 0.000 2.489 14 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 14 S C 0.835 175.443 174.600 0.013 0.000 0.995 14 S CA 0.264 58.472 58.200 0.014 0.000 0.934 14 S CB 0.057 63.267 63.200 0.016 0.000 0.771 14 S HN 0.469 nan 8.310 nan 0.000 0.522 15 Q N -1.077 118.730 119.800 0.011 0.000 2.648 15 Q HA 0.498 4.838 4.340 -0.000 0.000 0.300 15 Q C 0.592 176.595 176.000 0.005 0.000 0.954 15 Q CA -0.002 55.807 55.803 0.010 0.000 0.757 15 Q CB 1.256 30.004 28.738 0.018 0.000 1.482 15 Q HN 0.394 nan 8.270 nan 0.000 0.437 16 G N 1.094 109.897 108.800 0.005 0.000 2.627 16 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.312 16 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.312 16 G C 1.006 175.896 174.900 -0.015 0.000 1.299 16 G CA 0.697 45.797 45.100 -0.000 0.000 0.989 16 G HN 0.612 nan 8.290 nan 0.000 0.547 17 I N 1.429 121.984 120.570 -0.025 0.000 2.163 17 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 17 I C 3.152 179.241 176.117 -0.047 0.000 1.085 17 I CA 2.027 63.299 61.300 -0.046 0.000 1.347 17 I CB -0.896 37.068 38.000 -0.059 0.000 1.044 17 I HN 0.646 nan 8.210 nan 0.000 0.408 18 G N 0.470 109.251 108.800 -0.032 0.000 2.440 18 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 18 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 18 G C 1.857 176.740 174.900 -0.028 0.000 1.154 18 G CA 0.946 46.028 45.100 -0.030 0.000 0.767 18 G HN 0.513 nan 8.290 nan 0.000 0.552 19 A N 0.279 123.087 122.820 -0.019 0.000 1.851 19 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 19 A C 2.610 180.180 177.584 -0.024 0.000 1.195 19 A CA 2.160 54.188 52.037 -0.015 0.000 0.622 19 A CB -0.929 18.066 19.000 -0.007 0.000 0.831 19 A HN 0.326 nan 8.150 nan 0.000 0.444 20 V N 0.174 120.069 119.914 -0.032 0.000 2.469 20 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 20 V C 2.385 178.446 176.094 -0.054 0.000 1.064 20 V CA 2.028 64.303 62.300 -0.041 0.000 1.066 20 V CB -0.726 31.069 31.823 -0.046 0.000 0.667 20 V HN 0.551 nan 8.190 nan 0.000 0.461 21 I N 0.099 120.628 120.570 -0.067 0.000 2.286 21 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 21 I C 2.668 178.743 176.117 -0.071 0.000 1.104 21 I CA 1.194 62.439 61.300 -0.092 0.000 1.397 21 I CB -0.570 37.358 38.000 -0.120 0.000 1.072 21 I HN 0.277 nan 8.210 nan 0.000 0.417 22 A N 1.024 123.815 122.820 -0.048 0.000 1.865 22 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 22 A C 2.542 180.119 177.584 -0.012 0.000 1.191 22 A CA 2.116 54.136 52.037 -0.028 0.000 0.623 22 A CB -0.986 18.005 19.000 -0.014 0.000 0.826 22 A HN 0.423 nan 8.150 nan 0.000 0.444 23 A N -0.702 122.109 122.820 -0.015 0.000 1.972 23 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 23 A C 2.369 179.948 177.584 -0.008 0.000 1.169 23 A CA 1.960 53.991 52.037 -0.011 0.000 0.635 23 A CB -1.313 17.677 19.000 -0.017 0.000 0.810 23 A HN 0.746 nan 8.150 nan 0.000 0.446 24 G N -0.124 108.665 108.800 -0.019 0.000 2.404 24 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 24 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 24 G C 1.513 176.422 174.900 0.015 0.000 1.174 24 G CA 0.981 46.071 45.100 -0.017 0.000 0.780 24 G HN 0.433 nan 8.290 nan 0.000 0.537 25 L N 0.673 121.909 121.223 0.022 0.000 2.141 25 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 25 L C 3.365 180.343 176.870 0.179 0.000 1.094 25 L CA 0.742 55.657 54.840 0.124 0.000 0.763 25 L CB -0.392 41.684 42.059 0.028 0.000 0.908 25 L HN 0.321 nan 8.230 nan 0.000 0.437 26 A N -0.001 122.871 122.820 0.087 0.000 1.858 26 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 26 A C 2.360 179.969 177.584 0.043 0.000 1.190 26 A CA 2.332 54.409 52.037 0.067 0.000 0.617 26 A CB -1.005 18.015 19.000 0.032 0.000 0.827 26 A HN 0.332 nan 8.150 nan 0.000 0.443 27 T N 0.448 115.017 114.554 0.025 0.000 2.778 27 T HA -0.144 4.205 4.350 -0.000 0.000 0.269 27 T C 1.327 176.033 174.700 0.009 0.000 1.050 27 T CA 1.628 63.734 62.100 0.010 0.000 1.137 27 T CB -0.431 68.437 68.868 0.001 0.000 0.860 27 T HN 0.461 nan 8.240 nan 0.000 0.468 28 D N -0.027 120.390 120.400 0.029 0.000 2.269 28 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 28 D C 1.816 178.056 176.300 -0.099 0.000 0.963 28 D CA 1.203 55.206 54.000 0.004 0.000 0.864 28 D CB 0.082 40.935 40.800 0.088 0.000 0.936 28 D HN 0.591 nan 8.370 nan 0.000 0.505 29 G N -0.835 107.907 108.800 -0.098 0.000 2.551 29 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.186 29 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.186 29 G C -0.094 174.675 174.900 -0.219 0.000 1.002 29 G CA -0.595 44.391 45.100 -0.189 0.000 0.723 29 G HN 0.188 nan 8.290 nan 0.000 0.481 30 Y N 1.160 121.464 120.300 0.006 0.000 2.326 30 Y HA 0.575 5.125 4.550 -0.000 0.000 0.333 30 Y C 1.176 177.072 175.900 -0.005 0.000 1.240 30 Y CA -0.310 57.794 58.100 0.007 0.000 1.365 30 Y CB 0.581 39.046 38.460 0.008 0.000 1.289 30 Y HN 0.122 nan 8.280 nan 0.000 0.548 31 R N 2.945 123.535 120.500 0.148 0.000 2.205 31 R HA 0.430 4.770 4.340 -0.000 0.000 0.342 31 R C -1.304 175.019 176.300 0.039 0.000 1.058 31 R CA -0.524 55.602 56.100 0.044 0.000 0.904 31 R CB -0.007 30.278 30.300 -0.025 0.000 1.089 31 R HN 0.640 nan 8.270 nan 0.000 0.471 32 V N 2.520 122.454 119.914 0.032 0.000 2.509 32 V HA 0.425 4.545 4.120 -0.000 0.000 0.284 32 V C -0.080 176.002 176.094 -0.020 0.000 1.047 32 V CA -0.696 61.612 62.300 0.014 0.000 0.952 32 V CB 1.683 33.520 31.823 0.023 0.000 0.988 32 V HN 0.355 nan 8.190 nan 0.000 0.469 33 V N 6.425 126.325 119.914 -0.023 0.000 2.383 33 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 33 V C 0.187 176.274 176.094 -0.012 0.000 1.036 33 V CA -0.414 61.869 62.300 -0.028 0.000 0.889 33 V CB 1.035 32.848 31.823 -0.017 0.000 0.985 33 V HN 0.801 nan 8.190 nan 0.000 0.459 34 L N 6.809 128.028 121.223 -0.008 0.000 2.255 34 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 34 L C -0.372 176.497 176.870 -0.002 0.000 1.046 34 L CA -0.036 54.804 54.840 0.000 0.000 0.816 34 L CB 0.606 42.672 42.059 0.012 0.000 1.197 34 L HN 0.468 nan 8.230 nan 0.000 0.427 35 I N 3.293 123.863 120.570 -0.000 0.000 2.404 35 I HA 0.845 5.015 4.170 -0.000 0.000 0.293 35 I C 0.185 176.304 176.117 0.003 0.000 0.992 35 I CA -0.282 61.019 61.300 0.001 0.000 1.149 35 I CB 1.842 39.843 38.000 0.001 0.000 1.315 35 I HN 0.794 nan 8.210 nan 0.000 0.446 36 A N 5.513 128.335 122.820 0.003 0.000 2.415 36 A HA 0.458 4.778 4.320 -0.000 0.000 0.294 36 A C -0.044 177.541 177.584 0.002 0.000 1.019 36 A CA -0.693 51.347 52.037 0.005 0.000 0.603 36 A CB 0.920 19.926 19.000 0.009 0.000 1.382 36 A HN 0.674 nan 8.150 nan 0.000 0.483 37 R N 0.174 120.676 120.500 0.003 0.000 2.057 37 R HA 0.104 4.444 4.340 -0.000 0.000 0.224 37 R C 1.065 177.367 176.300 0.003 0.000 1.136 37 R CA 1.181 57.281 56.100 0.000 0.000 0.968 37 R CB -0.210 30.090 30.300 -0.001 0.000 0.863 37 R HN 0.667 nan 8.270 nan 0.000 0.433 38 S N 1.664 117.369 115.700 0.008 0.000 2.507 38 S HA -0.027 4.443 4.470 -0.000 0.000 0.299 38 S C 1.068 175.673 174.600 0.008 0.000 1.214 38 S CA -0.072 58.134 58.200 0.010 0.000 1.137 38 S CB 0.570 63.779 63.200 0.014 0.000 1.009 38 S HN 0.237 nan 8.310 nan 0.000 0.512 39 K N 4.501 124.904 120.400 0.005 0.000 2.026 39 K HA -0.243 4.076 4.320 -0.000 0.000 0.208 39 K C 2.215 178.819 176.600 0.006 0.000 1.048 39 K CA 2.057 58.345 56.287 0.001 0.000 0.929 39 K CB -0.300 32.199 32.500 -0.002 0.000 0.713 39 K HN 0.897 nan 8.250 nan 0.000 0.439 40 Q N 0.146 119.952 119.800 0.010 0.000 2.096 40 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 40 Q C 1.626 177.639 176.000 0.022 0.000 0.982 40 Q CA 1.770 57.583 55.803 0.016 0.000 0.850 40 Q CB -0.436 28.311 28.738 0.015 0.000 0.901 40 Q HN 0.280 nan 8.270 nan 0.000 0.422 41 N N 0.531 119.243 118.700 0.020 0.000 2.188 41 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 41 N C 1.681 177.207 175.510 0.028 0.000 1.018 41 N CA 0.874 53.937 53.050 0.022 0.000 0.858 41 N CB -0.178 38.320 38.487 0.019 0.000 0.989 41 N HN 0.200 nan 8.380 nan 0.000 0.426 42 L N 2.118 123.355 121.223 0.024 0.000 2.083 42 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 42 L C 2.166 179.070 176.870 0.057 0.000 1.083 42 L CA 1.435 56.292 54.840 0.029 0.000 0.752 42 L CB -1.115 40.950 42.059 0.011 0.000 0.899 42 L HN 0.194 nan 8.230 nan 0.000 0.433 43 E N -0.424 119.807 120.200 0.051 0.000 2.058 43 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 43 E C 2.139 178.812 176.600 0.122 0.000 0.997 43 E CA 0.736 57.190 56.400 0.091 0.000 0.801 43 E CB -0.073 29.661 29.700 0.057 0.000 0.746 43 E HN 0.252 nan 8.360 nan 0.000 0.450 44 K N 1.057 121.497 120.400 0.067 0.000 2.000 44 K HA -0.152 4.168 4.320 -0.000 0.000 0.218 44 K C 2.288 178.913 176.600 0.041 0.000 1.053 44 K CA 1.126 57.440 56.287 0.045 0.000 0.946 44 K CB -0.861 31.656 32.500 0.028 0.000 0.723 44 K HN 0.020 nan 8.250 nan 0.000 0.446 45 V N 0.726 120.668 119.914 0.045 0.000 2.324 45 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 45 V C 2.493 178.612 176.094 0.042 0.000 1.060 45 V CA 2.471 64.791 62.300 0.034 0.000 1.042 45 V CB -0.819 31.025 31.823 0.035 0.000 0.650 45 V HN 0.495 nan 8.190 nan 0.000 0.450 46 H N 0.795 119.861 119.070 -0.006 0.000 2.290 46 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 46 H C 2.047 177.372 175.328 -0.005 0.000 1.087 46 H CA 2.312 58.356 56.048 -0.006 0.000 1.291 46 H CB -0.304 29.455 29.762 -0.005 0.000 1.369 46 H HN 0.411 nan 8.280 nan 0.000 0.492 47 D N 0.237 120.530 120.400 -0.179 0.000 2.144 47 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 47 D C 2.062 178.276 176.300 -0.144 0.000 0.978 47 D CA 1.170 55.043 54.000 -0.210 0.000 0.833 47 D CB -0.144 40.629 40.800 -0.046 0.000 0.961 47 D HN 0.652 nan 8.370 nan 0.000 0.470 48 E N 0.780 120.931 120.200 -0.082 0.000 2.023 48 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 48 E C 1.348 177.902 176.600 -0.077 0.000 1.003 48 E CA 0.353 56.717 56.400 -0.060 0.000 0.809 48 E CB 0.009 29.689 29.700 -0.033 0.000 0.755 48 E HN 0.260 nan 8.360 nan 0.000 0.449 52 S N 0.845 116.507 115.700 -0.062 0.000 2.489 52 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 52 S C 0.202 174.769 174.600 -0.054 0.000 0.995 52 S CA 0.240 58.409 58.200 -0.051 0.000 0.934 52 S CB -0.139 63.035 63.200 -0.044 0.000 0.771 52 S HN 0.321 nan 8.310 nan 0.000 0.522 53 N N 0.759 119.422 118.700 -0.062 0.000 2.258 53 N HA 0.238 4.978 4.740 -0.000 0.000 0.299 53 N C 0.390 175.835 175.510 -0.107 0.000 1.047 53 N CA -0.413 52.598 53.050 -0.065 0.000 0.814 53 N CB 1.890 40.354 38.487 -0.039 0.000 1.413 53 N HN -0.129 nan 8.380 nan 0.000 0.478 54 K N 0.636 120.936 120.400 -0.166 0.000 2.002 54 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 54 K C -0.082 176.237 176.600 -0.468 0.000 1.048 54 K CA 1.834 57.909 56.287 -0.353 0.000 0.930 54 K CB 0.013 32.245 32.500 -0.447 0.000 0.714 54 K HN 0.556 nan 8.250 nan 0.000 0.438 55 H N -1.647 117.412 119.070 -0.018 0.000 2.679 55 H HA 0.591 5.147 4.556 -0.000 0.000 0.360 55 H C -1.404 173.912 175.328 -0.020 0.000 1.105 55 H CA -0.893 55.145 56.048 -0.017 0.000 1.196 55 H CB 1.614 31.368 29.762 -0.014 0.000 1.636 55 H HN -0.047 nan 8.280 nan 0.000 0.531 56 V N 2.281 122.259 119.914 0.106 0.000 3.108 56 V HA 0.109 4.229 4.120 -0.000 0.000 0.287 56 V C -1.105 175.013 176.094 0.039 0.000 1.436 56 V CA -0.665 61.664 62.300 0.048 0.000 1.001 56 V CB 2.530 34.362 31.823 0.017 0.000 1.141 56 V HN 0.788 nan 8.190 nan 0.000 0.443 57 Q N 2.857 122.673 119.800 0.026 0.000 2.337 57 Q HA 0.194 4.534 4.340 -0.000 0.000 0.270 57 Q C -0.001 176.014 176.000 0.026 0.000 1.002 57 Q CA 0.277 56.094 55.803 0.024 0.000 0.888 57 Q CB 0.807 29.553 28.738 0.015 0.000 1.222 57 Q HN 0.717 nan 8.270 nan 0.000 0.400 58 E N 4.859 125.081 120.200 0.036 0.000 2.299 58 E HA 0.075 4.425 4.350 -0.000 0.000 0.272 58 E C -2.077 174.561 176.600 0.064 0.000 1.043 58 E CA -1.768 54.675 56.400 0.071 0.000 0.895 58 E CB 0.587 30.356 29.700 0.115 0.000 1.011 58 E HN 0.273 nan 8.360 nan 0.000 0.432 59 P HA 0.013 nan 4.420 nan 0.000 0.268 59 P C -0.431 176.897 177.300 0.046 0.000 1.204 59 P CA 0.410 63.569 63.100 0.099 0.000 0.768 59 P CB 0.518 32.311 31.700 0.155 0.000 0.842 60 I N 3.234 123.763 120.570 -0.068 0.000 2.352 60 I HA 0.108 4.277 4.170 -0.000 0.000 0.290 60 I C 0.518 176.590 176.117 -0.075 0.000 1.036 60 I CA -0.740 60.491 61.300 -0.115 0.000 1.336 60 I CB 1.077 38.968 38.000 -0.183 0.000 1.407 60 I HN 0.040 nan 8.210 nan 0.000 0.497 61 V N 7.889 127.739 119.914 -0.106 0.000 2.406 61 V HA 0.167 4.287 4.120 -0.000 0.000 0.272 61 V C -0.097 175.971 176.094 -0.044 0.000 1.043 61 V CA -0.408 61.845 62.300 -0.078 0.000 0.915 61 V CB 1.428 33.175 31.823 -0.126 0.000 0.988 61 V HN 0.394 nan 8.190 nan 0.000 0.466 62 L N 9.451 130.661 121.223 -0.022 0.000 2.408 62 L HA 0.596 4.936 4.340 -0.000 0.000 0.257 62 L C -2.602 174.265 176.870 -0.005 0.000 1.053 62 L CA -2.053 52.783 54.840 -0.008 0.000 0.922 62 L CB 1.429 43.489 42.059 0.002 0.000 1.261 62 L HN 0.359 nan 8.230 nan 0.000 0.458 63 P HA 0.275 nan 4.420 nan 0.000 0.269 63 P C -1.307 175.991 177.300 -0.003 0.000 1.263 63 P CA 0.131 63.229 63.100 -0.005 0.000 0.813 63 P CB 0.523 32.219 31.700 -0.006 0.000 0.868 64 L N 3.340 124.561 121.223 -0.003 0.000 2.543 64 L HA 0.476 4.816 4.340 -0.000 0.000 0.265 64 L C -1.336 175.529 176.870 -0.008 0.000 0.945 64 L CA -0.662 54.176 54.840 -0.004 0.000 0.869 64 L CB 2.263 44.321 42.059 -0.001 0.000 1.294 64 L HN 0.006 nan 8.230 nan 0.000 0.405 65 D N 4.850 125.242 120.400 -0.014 0.000 2.441 65 D HA 0.187 4.827 4.640 -0.000 0.000 0.221 65 D C 1.593 177.879 176.300 -0.023 0.000 1.156 65 D CA -0.261 53.725 54.000 -0.023 0.000 0.896 65 D CB 0.455 41.236 40.800 -0.032 0.000 1.028 65 D HN 0.604 nan 8.370 nan 0.000 0.509 66 I N 0.561 121.120 120.570 -0.018 0.000 2.761 66 I HA -0.223 3.947 4.170 -0.000 0.000 0.266 66 I C 1.250 177.356 176.117 -0.019 0.000 1.239 66 I CA 0.768 62.060 61.300 -0.014 0.000 1.451 66 I CB -0.587 37.408 38.000 -0.008 0.000 1.096 66 I HN 0.117 nan 8.210 nan 0.000 0.465 67 T N 0.538 115.071 114.554 -0.035 0.000 2.833 67 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 67 T C 0.915 175.597 174.700 -0.029 0.000 1.054 67 T CA 1.567 63.641 62.100 -0.044 0.000 1.135 67 T CB -0.473 68.348 68.868 -0.078 0.000 0.869 67 T HN 0.450 nan 8.240 nan 0.000 0.466 68 D N 0.800 121.185 120.400 -0.024 0.000 2.517 68 D HA 0.146 4.786 4.640 -0.000 0.000 0.220 68 D C 1.039 177.335 176.300 -0.007 0.000 1.158 68 D CA -0.434 53.557 54.000 -0.015 0.000 0.992 68 D CB -0.518 40.274 40.800 -0.015 0.000 1.058 68 D HN 0.207 nan 8.370 nan 0.000 0.516 69 C N 1.189 120.488 119.300 -0.001 0.000 2.359 69 C HA -0.215 4.245 4.460 -0.000 0.000 0.277 69 C C 2.581 177.574 174.990 0.004 0.000 1.192 69 C CA 1.244 60.266 59.018 0.006 0.000 1.759 69 C CB -1.052 26.701 27.740 0.022 0.000 2.038 69 C HN 0.600 nan 8.230 nan 0.000 0.448 70 T N 0.263 114.820 114.554 0.005 0.000 2.699 70 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 70 T C 1.886 176.588 174.700 0.003 0.000 1.036 70 T CA 1.958 64.061 62.100 0.005 0.000 1.147 70 T CB -0.325 68.546 68.868 0.005 0.000 0.862 70 T HN 0.634 nan 8.240 nan 0.000 0.446 71 K N 0.828 121.228 120.400 0.001 0.000 2.057 71 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 71 K C 2.546 179.148 176.600 0.003 0.000 1.050 71 K CA 1.147 57.435 56.287 0.002 0.000 0.935 71 K CB -0.303 32.196 32.500 -0.001 0.000 0.715 71 K HN 0.287 nan 8.250 nan 0.000 0.439 72 A N 1.755 124.575 122.820 0.000 0.000 1.877 72 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 72 A C 2.014 179.598 177.584 0.001 0.000 1.186 72 A CA 2.032 54.069 52.037 -0.000 0.000 0.620 72 A CB -0.826 18.172 19.000 -0.005 0.000 0.822 72 A HN 0.598 nan 8.150 nan 0.000 0.443 73 D N -1.022 119.377 120.400 -0.002 0.000 2.117 73 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 73 D C 1.808 178.114 176.300 0.009 0.000 0.987 73 D CA 1.890 55.888 54.000 -0.003 0.000 0.829 73 D CB -0.062 40.733 40.800 -0.008 0.000 0.961 73 D HN 0.366 nan 8.370 nan 0.000 0.460 74 T N 1.042 115.603 114.554 0.011 0.000 2.674 74 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 74 T C 1.712 176.428 174.700 0.026 0.000 1.039 74 T CA 1.008 63.118 62.100 0.017 0.000 1.150 74 T CB -0.174 68.701 68.868 0.012 0.000 0.864 74 T HN 0.170 nan 8.240 nan 0.000 0.427 75 E N 0.961 121.175 120.200 0.023 0.000 2.097 75 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 75 E C 2.205 178.834 176.600 0.048 0.000 1.000 75 E CA 0.911 57.330 56.400 0.032 0.000 0.804 75 E CB -0.411 29.303 29.700 0.024 0.000 0.740 75 E HN 0.536 nan 8.360 nan 0.000 0.454 76 I N 0.563 121.158 120.570 0.041 0.000 2.546 76 I HA -0.211 3.959 4.170 -0.000 0.000 0.255 76 I C 2.196 178.367 176.117 0.091 0.000 1.163 76 I CA 0.866 62.198 61.300 0.053 0.000 1.457 76 I CB -0.139 37.873 38.000 0.020 0.000 1.092 76 I HN 0.021 nan 8.210 nan 0.000 0.434 77 K N 0.602 121.050 120.400 0.081 0.000 2.103 77 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 77 K C 1.601 178.269 176.600 0.114 0.000 1.052 77 K CA 1.109 57.467 56.287 0.119 0.000 0.945 77 K CB -0.039 32.506 32.500 0.077 0.000 0.722 77 K HN 0.272 nan 8.250 nan 0.000 0.443 78 D N 1.229 121.673 120.400 0.075 0.000 2.084 78 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 78 D C 1.941 178.285 176.300 0.072 0.000 0.990 78 D CA 1.122 55.150 54.000 0.047 0.000 0.826 78 D CB -0.211 40.612 40.800 0.037 0.000 0.971 78 D HN 0.153 nan 8.370 nan 0.000 0.453 79 I N 0.742 121.399 120.570 0.146 0.000 2.264 79 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 79 I C 2.451 178.738 176.117 0.285 0.000 1.111 79 I CA 1.138 62.604 61.300 0.276 0.000 1.382 79 I CB -0.318 37.825 38.000 0.238 0.000 1.060 79 I HN 0.075 nan 8.210 nan 0.000 0.418 80 H N 0.692 119.825 119.070 0.105 0.000 2.363 80 H HA -0.150 4.406 4.556 -0.000 0.000 0.301 80 H C 2.199 177.556 175.328 0.047 0.000 1.074 80 H CA 1.564 57.661 56.048 0.081 0.000 1.354 80 H CB -0.061 29.730 29.762 0.047 0.000 1.397 80 H HN 0.137 nan 8.280 nan 0.000 0.516 81 Q N 1.178 120.885 119.800 -0.156 0.000 1.993 81 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 81 Q C 2.358 178.236 176.000 -0.203 0.000 0.984 81 Q CA 1.988 57.648 55.803 -0.237 0.000 0.837 81 Q CB -0.320 28.348 28.738 -0.118 0.000 0.902 81 Q HN 0.544 nan 8.270 nan 0.000 0.423 82 K N -1.167 119.119 120.400 -0.190 0.000 2.097 82 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 82 K C 1.431 177.746 176.600 -0.476 0.000 1.050 82 K CA 1.248 57.314 56.287 -0.367 0.000 0.938 82 K CB 0.030 32.224 32.500 -0.511 0.000 0.718 82 K HN 0.180 nan 8.250 nan 0.000 0.442 83 Y N -0.835 119.461 120.300 -0.007 0.000 2.442 83 Y HA 0.262 4.812 4.550 -0.000 0.000 0.250 83 Y C 1.088 177.005 175.900 0.028 0.000 1.113 83 Y CA 0.282 58.393 58.100 0.018 0.000 1.273 83 Y CB 1.272 39.758 38.460 0.043 0.000 1.138 83 Y HN 0.313 nan 8.280 nan 0.000 0.522 84 G N 0.705 109.575 108.800 0.117 0.000 2.445 84 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.212 84 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.212 84 G C -0.217 174.854 174.900 0.284 0.000 1.217 84 G CA -0.704 44.462 45.100 0.111 0.000 1.002 84 G HN 0.526 nan 8.290 nan 0.000 0.574 85 A N -0.882 122.070 122.820 0.220 0.000 2.520 85 A HA 0.515 4.835 4.320 -0.000 0.000 0.235 85 A C 0.506 178.191 177.584 0.167 0.000 1.065 85 A CA 0.902 53.062 52.037 0.203 0.000 0.764 85 A CB 0.411 19.493 19.000 0.138 0.000 1.002 85 A HN 1.834 nan 8.150 nan 0.000 0.502 86 V N 3.381 123.352 119.914 0.096 0.000 2.334 86 V HA 0.190 4.310 4.120 -0.000 0.000 0.281 86 V C -0.116 176.011 176.094 0.056 0.000 1.016 86 V CA -0.269 62.065 62.300 0.056 0.000 0.832 86 V CB 1.076 32.887 31.823 -0.021 0.000 0.999 86 V HN 0.987 nan 8.190 nan 0.000 0.439 87 D N 3.496 123.949 120.400 0.088 0.000 2.201 87 D HA 0.248 4.888 4.640 -0.000 0.000 0.209 87 D C 0.488 176.820 176.300 0.053 0.000 0.961 87 D CA 1.221 55.283 54.000 0.103 0.000 0.861 87 D CB 0.605 41.535 40.800 0.217 0.000 0.997 87 D HN 0.454 nan 8.370 nan 0.000 0.486 88 I N 0.129 120.689 120.570 -0.016 0.000 2.892 88 I HA 0.379 4.549 4.170 -0.000 0.000 0.306 88 I C -1.364 174.758 176.117 0.010 0.000 1.078 88 I CA -1.251 60.045 61.300 -0.006 0.000 1.032 88 I CB 2.997 40.907 38.000 -0.151 0.000 1.229 88 I HN -0.250 nan 8.210 nan 0.000 0.435 89 L N 5.465 126.726 121.223 0.063 0.000 2.482 89 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 89 L C -1.597 175.340 176.870 0.111 0.000 0.967 89 L CA -0.327 54.541 54.840 0.047 0.000 0.851 89 L CB 1.754 43.824 42.059 0.018 0.000 1.242 89 L HN 0.294 nan 8.230 nan 0.000 0.404 90 V N 4.558 124.520 119.914 0.080 0.000 2.378 90 V HA 0.462 4.582 4.120 -0.000 0.000 0.288 90 V C -0.266 175.859 176.094 0.052 0.000 1.016 90 V CA -0.547 61.812 62.300 0.098 0.000 0.840 90 V CB 1.508 33.342 31.823 0.018 0.000 0.994 90 V HN 0.804 nan 8.190 nan 0.000 0.431 91 N N 3.644 122.382 118.700 0.063 0.000 2.521 91 N HA 0.526 5.266 4.740 -0.000 0.000 0.236 91 N C 0.556 176.084 175.510 0.030 0.000 1.067 91 N CA -0.034 53.039 53.050 0.038 0.000 0.939 91 N CB 1.464 39.973 38.487 0.038 0.000 1.201 91 N HN 0.821 nan 8.380 nan 0.000 0.511 92 A N 1.335 124.164 122.820 0.015 0.000 2.469 92 A HA 0.520 4.840 4.320 -0.000 0.000 0.245 92 A C 0.904 178.493 177.584 0.008 0.000 1.221 92 A CA -0.353 51.686 52.037 0.003 0.000 0.946 92 A CB 0.186 19.177 19.000 -0.015 0.000 1.049 92 A HN 0.612 nan 8.150 nan 0.000 0.529 93 A N 0.519 123.350 122.820 0.017 0.000 2.555 93 A HA 0.510 4.830 4.320 -0.000 0.000 0.233 93 A C 1.007 178.612 177.584 0.035 0.000 1.060 93 A CA 0.434 52.486 52.037 0.026 0.000 0.759 93 A CB -0.217 18.801 19.000 0.029 0.000 0.995 93 A HN 1.383 nan 8.150 nan 0.000 0.506 104 P HA -0.139 nan 4.420 nan 0.000 0.217 104 P C 1.474 178.834 177.300 0.101 0.000 1.148 104 P CA 0.719 63.852 63.100 0.055 0.000 0.828 104 P CB 0.414 32.126 31.700 0.019 0.000 0.783 105 V N 0.441 120.413 119.914 0.096 0.000 2.261 105 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 105 V C 2.279 178.464 176.094 0.153 0.000 1.047 105 V CA 2.284 64.669 62.300 0.142 0.000 1.015 105 V CB -1.066 30.814 31.823 0.096 0.000 0.642 105 V HN 0.233 nan 8.190 nan 0.000 0.446 106 D N -0.280 120.180 120.400 0.099 0.000 2.178 106 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 106 D C 2.041 178.402 176.300 0.102 0.000 0.980 106 D CA 1.198 55.246 54.000 0.079 0.000 0.842 106 D CB -0.228 40.605 40.800 0.056 0.000 0.948 106 D HN 0.473 nan 8.370 nan 0.000 0.472 107 N N -0.080 118.697 118.700 0.128 0.000 2.188 107 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 107 N C 1.945 177.588 175.510 0.223 0.000 1.018 107 N CA 0.582 53.725 53.050 0.154 0.000 0.858 107 N CB -0.466 38.099 38.487 0.130 0.000 0.989 107 N HN 0.141 nan 8.380 nan 0.000 0.426 108 F N 2.451 122.431 119.950 0.050 0.000 2.146 108 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 108 F C 2.563 178.393 175.800 0.049 0.000 1.096 108 F CA 0.998 59.026 58.000 0.047 0.000 1.275 108 F CB -0.612 38.405 39.000 0.029 0.000 1.008 108 F HN -0.047 nan 8.300 nan 0.000 0.480 109 R N 0.486 120.975 120.500 -0.020 0.000 2.105 109 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 109 R C 2.441 178.691 176.300 -0.083 0.000 1.135 109 R CA 1.737 57.749 56.100 -0.146 0.000 0.967 109 R CB -0.289 29.980 30.300 -0.051 0.000 0.861 109 R HN 0.303 nan 8.270 nan 0.000 0.442 110 K N 0.214 120.625 120.400 0.018 0.000 2.062 110 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 110 K C 0.921 177.574 176.600 0.088 0.000 1.051 110 K CA 0.648 56.963 56.287 0.047 0.000 0.941 110 K CB -0.034 32.526 32.500 0.100 0.000 0.719 110 K HN 0.041 nan 8.250 nan 0.000 0.440 114 I N 1.385 121.937 120.570 -0.030 0.000 2.226 114 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 114 I C 1.527 177.653 176.117 0.015 0.000 1.100 114 I CA 1.952 63.223 61.300 -0.048 0.000 1.374 114 I CB -0.375 37.541 38.000 -0.141 0.000 1.057 114 I HN 0.193 nan 8.210 nan 0.000 0.413 115 N N -0.621 118.114 118.700 0.060 0.000 2.336 115 N HA -0.031 4.709 4.740 -0.000 0.000 0.177 115 N C 1.571 177.106 175.510 0.042 0.000 1.018 115 N CA 0.640 53.730 53.050 0.066 0.000 0.878 115 N CB 0.410 38.953 38.487 0.092 0.000 0.997 115 N HN 0.046 nan 8.380 nan 0.000 0.433 116 V N 0.469 120.399 119.914 0.026 0.000 2.806 116 V HA 0.079 4.199 4.120 -0.000 0.000 0.239 116 V C 1.856 177.980 176.094 0.049 0.000 1.113 116 V CA 0.427 62.745 62.300 0.029 0.000 1.137 116 V CB -0.072 31.751 31.823 0.000 0.000 0.865 116 V HN 0.178 nan 8.190 nan 0.000 0.482 117 I N 1.404 121.984 120.570 0.016 0.000 2.226 117 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 117 I C 2.716 178.890 176.117 0.094 0.000 1.100 117 I CA 2.048 63.368 61.300 0.034 0.000 1.374 117 I CB -1.432 36.559 38.000 -0.015 0.000 1.057 117 I HN 0.316 nan 8.210 nan 0.000 0.413 118 A N 0.216 123.067 122.820 0.050 0.000 1.877 118 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 118 A C 2.353 179.969 177.584 0.053 0.000 1.186 118 A CA 1.903 53.964 52.037 0.040 0.000 0.620 118 A CB -0.783 18.222 19.000 0.008 0.000 0.822 118 A HN 0.497 nan 8.150 nan 0.000 0.443 119 Q N -1.810 118.026 119.800 0.059 0.000 2.084 119 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 119 Q C 1.907 177.943 176.000 0.060 0.000 0.978 119 Q CA 2.130 57.963 55.803 0.050 0.000 0.844 119 Q CB -0.452 28.317 28.738 0.051 0.000 0.898 119 Q HN 0.745 nan 8.270 nan 0.000 0.426 120 Y N 0.093 120.387 120.300 -0.010 0.000 2.165 120 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 120 Y C 1.973 177.866 175.900 -0.012 0.000 1.155 120 Y CA 2.097 60.190 58.100 -0.011 0.000 1.164 120 Y CB -0.793 37.659 38.460 -0.014 0.000 0.978 120 Y HN 0.194 nan 8.280 nan 0.000 0.513 121 G N 1.002 109.817 108.800 0.025 0.000 2.440 121 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 121 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 121 G C 1.589 176.417 174.900 -0.120 0.000 1.154 121 G CA 1.273 46.338 45.100 -0.059 0.000 0.767 121 G HN 0.418 nan 8.290 nan 0.000 0.552 122 I N 0.836 121.362 120.570 -0.074 0.000 2.179 122 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 122 I C 2.894 178.947 176.117 -0.107 0.000 1.088 122 I CA 0.894 62.153 61.300 -0.068 0.000 1.357 122 I CB -1.147 36.833 38.000 -0.033 0.000 1.051 122 I HN 0.162 nan 8.210 nan 0.000 0.409 123 L N 0.445 121.586 121.223 -0.136 0.000 2.079 123 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 123 L C 2.656 179.396 176.870 -0.217 0.000 1.081 123 L CA 1.455 56.203 54.840 -0.154 0.000 0.752 123 L CB -0.610 41.362 42.059 -0.144 0.000 0.896 123 L HN 0.270 nan 8.230 nan 0.000 0.433 124 K N -0.260 119.931 120.400 -0.348 0.000 1.991 124 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 124 K C 2.042 178.530 176.600 -0.186 0.000 1.049 124 K CA 2.146 58.228 56.287 -0.342 0.000 0.932 124 K CB -0.134 32.088 32.500 -0.463 0.000 0.717 124 K HN 0.196 nan 8.250 nan 0.000 0.441 125 T N 0.777 115.242 114.554 -0.148 0.000 2.622 125 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 125 T C 1.911 176.548 174.700 -0.104 0.000 1.047 125 T CA 1.709 63.749 62.100 -0.099 0.000 1.159 125 T CB -0.305 68.521 68.868 -0.070 0.000 0.863 125 T HN 0.021 nan 8.240 nan 0.000 0.422 126 V N 1.462 121.315 119.914 -0.102 0.000 2.343 126 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 126 V C 2.800 178.830 176.094 -0.108 0.000 1.051 126 V CA 2.030 64.269 62.300 -0.101 0.000 1.036 126 V CB -1.169 30.609 31.823 -0.074 0.000 0.654 126 V HN 0.555 nan 8.190 nan 0.000 0.451 127 T N -0.423 114.066 114.554 -0.108 0.000 2.746 127 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 127 T C 1.802 176.446 174.700 -0.094 0.000 1.039 127 T CA 1.773 63.813 62.100 -0.100 0.000 1.142 127 T CB -0.251 68.553 68.868 -0.106 0.000 0.866 127 T HN 0.604 nan 8.240 nan 0.000 0.444 128 E N 0.414 120.556 120.200 -0.096 0.000 2.070 128 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 128 E C 0.940 177.488 176.600 -0.087 0.000 1.004 128 E CA 0.669 57.022 56.400 -0.078 0.000 0.805 128 E CB -0.292 29.367 29.700 -0.068 0.000 0.744 128 E HN 0.500 nan 8.360 nan 0.000 0.451 132 V N 3.538 123.438 119.914 -0.024 0.000 2.343 132 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 132 V C 2.202 178.298 176.094 0.003 0.000 1.051 132 V CA 2.117 64.415 62.300 -0.003 0.000 1.036 132 V CB -0.497 31.336 31.823 0.017 0.000 0.654 132 V HN 0.350 nan 8.190 nan 0.000 0.451 133 Q N -0.005 119.796 119.800 0.001 0.000 2.291 133 Q HA -0.092 4.248 4.340 -0.000 0.000 0.205 133 Q C 0.662 176.662 176.000 -0.000 0.000 0.970 133 Q CA 0.565 56.375 55.803 0.012 0.000 0.876 133 Q CB -0.157 28.590 28.738 0.016 0.000 0.935 133 Q HN 0.586 nan 8.270 nan 0.000 0.455 134 K N 0.337 120.727 120.400 -0.016 0.000 3.129 134 K HA -0.208 4.112 4.320 -0.000 0.000 0.273 134 K C -0.658 175.926 176.600 -0.028 0.000 1.123 134 K CA 0.709 56.980 56.287 -0.026 0.000 0.800 134 K CB -1.700 30.789 32.500 -0.019 0.000 1.238 134 K HN 0.327 nan 8.250 nan 0.000 0.492 135 N N -1.126 117.559 118.700 -0.026 0.000 2.710 135 N HA 0.676 5.416 4.740 -0.000 0.000 0.257 135 N C -1.212 174.287 175.510 -0.019 0.000 1.327 135 N CA 0.410 53.449 53.050 -0.020 0.000 0.861 135 N CB 2.255 40.748 38.487 0.011 0.000 1.532 135 N HN 0.254 nan 8.380 nan 0.000 0.499 136 G N 0.266 109.057 108.800 -0.015 0.000 2.321 136 G HA2 0.262 4.221 3.960 -0.000 0.000 0.339 136 G HA3 0.262 4.221 3.960 -0.000 0.000 0.339 136 G C -2.671 172.218 174.900 -0.018 0.000 1.518 136 G CA -0.877 44.225 45.100 0.003 0.000 0.994 136 G HN 0.473 nan 8.290 nan 0.000 0.668 137 Y N 0.536 120.771 120.300 -0.108 0.000 2.386 137 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 137 Y C -0.150 175.553 175.900 -0.329 0.000 1.002 137 Y CA -1.500 56.449 58.100 -0.252 0.000 1.068 137 Y CB 1.582 39.892 38.460 -0.250 0.000 1.203 137 Y HN 0.592 nan 8.280 nan 0.000 0.443 138 I N 6.389 126.959 120.570 -0.001 0.000 2.378 138 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 138 I C -1.275 174.720 176.117 -0.204 0.000 0.992 138 I CA -0.615 60.645 61.300 -0.066 0.000 1.154 138 I CB 1.042 39.022 38.000 -0.034 0.000 1.315 138 I HN 0.405 nan 8.210 nan 0.000 0.448 139 F N 4.245 124.241 119.950 0.077 0.000 2.467 139 F HA 0.406 4.933 4.527 0.000 0.000 0.336 139 F C 0.085 175.895 175.800 0.017 0.000 1.123 139 F CA -0.617 57.399 58.000 0.027 0.000 0.964 139 F CB 1.237 40.192 39.000 -0.076 0.000 1.136 139 F HN 0.383 nan 8.300 nan 0.000 0.447 140 N N 1.518 120.331 118.700 0.188 0.000 2.399 140 N HA 0.641 5.381 4.740 -0.000 0.000 0.295 140 N C -1.514 174.055 175.510 0.097 0.000 1.048 140 N CA -0.683 52.431 53.050 0.108 0.000 0.886 140 N CB 2.317 40.843 38.487 0.065 0.000 1.185 140 N HN 0.224 nan 8.380 nan 0.000 0.487 141 V N 1.820 121.767 119.914 0.057 0.000 2.350 141 V HA 0.634 4.754 4.120 -0.000 0.000 0.285 141 V C 0.037 176.139 176.094 0.014 0.000 1.014 141 V CA -0.470 61.848 62.300 0.030 0.000 0.831 141 V CB 0.769 32.592 31.823 -0.001 0.000 1.000 141 V HN 0.834 nan 8.190 nan 0.000 0.433 152 D N 0.113 120.484 120.400 -0.048 0.000 2.327 152 D HA 0.197 4.837 4.640 -0.000 0.000 0.205 152 D C 1.553 177.801 176.300 -0.085 0.000 0.989 152 D CA 1.879 55.847 54.000 -0.053 0.000 0.873 152 D CB 0.335 41.115 40.800 -0.034 0.000 0.955 152 D HN 1.236 nan 8.370 nan 0.000 0.515 153 G N 0.006 108.750 108.800 -0.093 0.000 2.176 153 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 153 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 153 G C 1.073 175.861 174.900 -0.188 0.000 0.979 153 G CA 0.409 45.430 45.100 -0.132 0.000 0.641 153 G HN 1.084 nan 8.290 nan 0.000 0.530 154 G N -0.858 107.850 108.800 -0.153 0.000 2.141 154 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 154 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 154 G C 1.208 175.979 174.900 -0.215 0.000 0.984 154 G CA 0.724 45.726 45.100 -0.164 0.000 0.660 154 G HN 1.105 nan 8.290 nan 0.000 0.525 155 I N -0.726 119.702 120.570 -0.236 0.000 2.133 155 I HA -0.136 4.034 4.170 -0.000 0.000 0.238 155 I C 2.285 178.472 176.117 0.117 0.000 1.074 155 I CA 1.865 63.049 61.300 -0.193 0.000 1.342 155 I CB -0.482 37.463 38.000 -0.092 0.000 1.053 155 I HN 0.290 nan 8.210 nan 0.000 0.404 156 Y N 1.971 122.277 120.300 0.009 0.000 2.181 156 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 156 Y C 2.412 178.357 175.900 0.075 0.000 1.146 156 Y CA 1.698 59.827 58.100 0.049 0.000 1.164 156 Y CB -0.722 37.746 38.460 0.013 0.000 0.982 156 Y HN 0.088 nan 8.280 nan 0.000 0.515 157 G N -1.151 107.754 108.800 0.175 0.000 2.418 157 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 157 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 157 G C 1.897 176.805 174.900 0.013 0.000 1.158 157 G CA 1.018 46.166 45.100 0.080 0.000 0.771 157 G HN 0.463 nan 8.290 nan 0.000 0.545 158 S N -0.029 115.679 115.700 0.013 0.000 2.348 158 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 158 S C 2.586 177.277 174.600 0.152 0.000 1.033 158 S CA 2.284 60.536 58.200 0.088 0.000 1.010 158 S CB -0.725 62.606 63.200 0.218 0.000 0.891 158 S HN 0.410 nan 8.310 nan 0.000 0.442 159 T N 1.897 116.538 114.554 0.146 0.000 2.635 159 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 159 T C 1.888 176.591 174.700 0.005 0.000 1.040 159 T CA 1.729 63.873 62.100 0.072 0.000 1.156 159 T CB -0.390 68.506 68.868 0.046 0.000 0.863 159 T HN 0.435 nan 8.240 nan 0.000 0.430 160 K N -0.163 120.181 120.400 -0.093 0.000 2.063 160 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 160 K C 2.009 178.638 176.600 0.049 0.000 1.048 160 K CA 1.409 57.633 56.287 -0.105 0.000 0.928 160 K CB -0.267 32.093 32.500 -0.232 0.000 0.713 160 K HN 0.231 nan 8.250 nan 0.000 0.442 161 F N 0.650 120.556 119.950 -0.072 0.000 2.186 161 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 161 F C 2.364 178.152 175.800 -0.019 0.000 1.090 161 F CA 1.043 59.024 58.000 -0.032 0.000 1.307 161 F CB -0.698 38.295 39.000 -0.011 0.000 1.019 161 F HN 0.109 nan 8.300 nan 0.000 0.489 162 A N 0.256 123.180 122.820 0.173 0.000 1.883 162 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 162 A C 2.278 179.891 177.584 0.048 0.000 1.186 162 A CA 1.703 53.794 52.037 0.091 0.000 0.624 162 A CB -1.177 17.860 19.000 0.062 0.000 0.822 162 A HN 0.376 nan 8.150 nan 0.000 0.444 163 L N -1.224 120.015 121.223 0.028 0.000 2.083 163 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 163 L C 2.464 179.329 176.870 -0.009 0.000 1.083 163 L CA 0.816 55.662 54.840 0.010 0.000 0.752 163 L CB -0.514 41.541 42.059 -0.007 0.000 0.899 163 L HN 0.296 nan 8.230 nan 0.000 0.433 164 L N -0.252 120.942 121.223 -0.047 0.000 2.056 164 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 164 L C 2.618 179.456 176.870 -0.053 0.000 1.078 164 L CA 1.967 56.752 54.840 -0.092 0.000 0.749 164 L CB -1.452 40.474 42.059 -0.222 0.000 0.901 164 L HN 0.187 nan 8.230 nan 0.000 0.433 165 G N -0.927 107.864 108.800 -0.016 0.000 2.432 165 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 165 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 165 G C 1.642 176.559 174.900 0.027 0.000 1.135 165 G CA 0.813 45.922 45.100 0.014 0.000 0.767 165 G HN 0.285 nan 8.290 nan 0.000 0.550 166 L N 1.281 122.524 121.223 0.035 0.000 2.027 166 L HA 0.220 4.560 4.340 -0.000 0.000 0.206 166 L C 3.073 179.974 176.870 0.051 0.000 1.074 166 L CA 2.136 57.010 54.840 0.058 0.000 0.745 166 L CB -0.797 41.308 42.059 0.076 0.000 0.898 166 L HN 0.214 nan 8.230 nan 0.000 0.433 167 A N -0.990 121.849 122.820 0.031 0.000 1.933 167 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 167 A C 2.313 179.926 177.584 0.049 0.000 1.175 167 A CA 1.805 53.861 52.037 0.032 0.000 0.628 167 A CB -0.685 18.318 19.000 0.006 0.000 0.814 167 A HN 0.605 nan 8.150 nan 0.000 0.444 168 E N -0.513 119.699 120.200 0.020 0.000 2.072 168 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 168 E C 2.201 178.861 176.600 0.102 0.000 0.985 168 E CA 1.146 57.566 56.400 0.033 0.000 0.801 168 E CB -0.162 29.529 29.700 -0.015 0.000 0.750 168 E HN 0.560 nan 8.360 nan 0.000 0.452 169 S N 0.020 115.761 115.700 0.069 0.000 2.353 169 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 169 S C 1.956 176.596 174.600 0.066 0.000 1.035 169 S CA 1.220 59.459 58.200 0.065 0.000 1.025 169 S CB -0.299 62.934 63.200 0.056 0.000 0.902 169 S HN 0.337 nan 8.310 nan 0.000 0.440 170 L N -0.021 121.242 121.223 0.066 0.000 2.141 170 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 170 L C 2.395 179.287 176.870 0.036 0.000 1.094 170 L CA 1.534 56.396 54.840 0.037 0.000 0.763 170 L CB -0.820 41.255 42.059 0.026 0.000 0.908 170 L HN 0.431 nan 8.230 nan 0.000 0.437 171 Y N 2.263 122.536 120.300 -0.046 0.000 2.069 171 Y HA -0.344 4.206 4.550 -0.000 0.000 0.278 171 Y C 2.767 178.629 175.900 -0.063 0.000 1.175 171 Y CA 2.209 60.272 58.100 -0.062 0.000 1.134 171 Y CB -0.214 38.217 38.460 -0.048 0.000 0.965 171 Y HN 0.156 nan 8.280 nan 0.000 0.498 172 R N -0.008 120.431 120.500 -0.102 0.000 2.276 172 R HA 0.028 4.367 4.340 -0.000 0.000 0.196 172 R C 1.993 178.213 176.300 -0.132 0.000 0.961 172 R CA 1.097 57.080 56.100 -0.195 0.000 1.024 172 R CB -0.499 29.784 30.300 -0.029 0.000 0.940 172 R HN 0.495 nan 8.270 nan 0.000 0.480 173 E N 1.611 121.762 120.200 -0.082 0.000 2.170 173 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 173 E C 1.607 178.152 176.600 -0.091 0.000 0.981 173 E CA 0.505 56.867 56.400 -0.064 0.000 0.830 173 E CB 0.201 29.884 29.700 -0.028 0.000 0.775 173 E HN 0.400 nan 8.360 nan 0.000 0.470 174 L N 0.045 121.195 121.223 -0.121 0.000 2.477 174 L HA 0.216 4.556 4.340 -0.000 0.000 0.220 174 L C 2.481 179.242 176.870 -0.182 0.000 1.106 174 L CA 0.381 55.140 54.840 -0.135 0.000 0.851 174 L CB -0.089 41.893 42.059 -0.128 0.000 0.994 174 L HN 0.125 nan 8.230 nan 0.000 0.462 175 A N 1.604 124.273 122.820 -0.252 0.000 1.873 175 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 175 A C -0.179 177.292 177.584 -0.188 0.000 1.193 175 A CA 1.851 53.718 52.037 -0.283 0.000 0.629 175 A CB -1.853 16.913 19.000 -0.391 0.000 0.826 175 A HN 0.260 nan 8.150 nan 0.000 0.447 176 P HA 0.000 nan 4.420 nan 0.000 0.234 176 P C 0.448 177.695 177.300 -0.088 0.000 1.167 176 P CA 0.604 63.641 63.100 -0.105 0.000 0.763 176 P CB 0.048 31.697 31.700 -0.086 0.000 0.835 177 L N -2.338 118.826 121.223 -0.099 0.000 2.640 177 L HA 0.394 4.734 4.340 -0.000 0.000 0.230 177 L C 1.544 178.363 176.870 -0.084 0.000 1.123 177 L CA 0.587 55.379 54.840 -0.081 0.000 0.900 177 L CB -1.074 40.939 42.059 -0.077 0.000 1.146 177 L HN 0.044 nan 8.230 nan 0.000 0.484 178 G N 0.244 108.982 108.800 -0.103 0.000 2.136 178 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 178 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 178 G C 0.220 175.043 174.900 -0.128 0.000 0.989 178 G CA 0.124 45.163 45.100 -0.102 0.000 0.682 178 G HN 0.291 nan 8.290 nan 0.000 0.522 179 I N 0.373 120.846 120.570 -0.162 0.000 2.389 179 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 179 I C 0.661 176.600 176.117 -0.297 0.000 0.999 179 I CA -0.895 60.288 61.300 -0.194 0.000 1.129 179 I CB 1.485 39.399 38.000 -0.144 0.000 1.288 179 I HN -0.012 nan 8.210 nan 0.000 0.444 180 R N 4.346 124.563 120.500 -0.473 0.000 2.643 180 R HA 0.838 5.178 4.340 -0.000 0.000 0.272 180 R C -1.156 174.792 176.300 -0.586 0.000 0.995 180 R CA -0.846 54.841 56.100 -0.688 0.000 1.032 180 R CB 2.353 31.926 30.300 -1.211 0.000 1.126 180 R HN 0.336 nan 8.270 nan 0.000 0.505 181 V N 0.807 120.547 119.914 -0.290 0.000 2.808 181 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 181 V C -0.711 175.476 176.094 0.154 0.000 1.099 181 V CA -0.712 61.578 62.300 -0.017 0.000 0.920 181 V CB 2.429 34.298 31.823 0.077 0.000 1.014 181 V HN 0.813 nan 8.190 nan 0.000 0.425 182 T N 1.963 116.609 114.554 0.153 0.000 3.032 182 T HA 0.435 4.785 4.350 -0.000 0.000 0.312 182 T C -0.544 174.243 174.700 0.146 0.000 1.078 182 T CA -0.467 61.736 62.100 0.171 0.000 1.028 182 T CB 1.840 70.888 68.868 0.300 0.000 1.091 182 T HN 0.641 nan 8.240 nan 0.000 0.457 183 T N 3.927 118.530 114.554 0.082 0.000 2.758 183 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 183 T C -0.074 174.697 174.700 0.117 0.000 0.981 183 T CA -0.597 61.551 62.100 0.079 0.000 0.965 183 T CB 0.339 69.211 68.868 0.006 0.000 0.927 183 T HN 0.339 nan 8.240 nan 0.000 0.448 184 L N 3.205 124.530 121.223 0.171 0.000 2.255 184 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 184 L C -0.239 176.759 176.870 0.214 0.000 1.046 184 L CA -0.699 54.306 54.840 0.275 0.000 0.816 184 L CB 0.640 42.858 42.059 0.266 0.000 1.197 184 L HN 0.700 nan 8.230 nan 0.000 0.427 185 C N 5.290 124.737 119.300 0.245 0.000 2.184 185 C HA 0.382 4.842 4.460 -0.000 0.000 0.328 185 C C -1.629 173.522 174.990 0.269 0.000 1.081 185 C CA -1.327 57.788 59.018 0.161 0.000 1.533 185 C CB -0.204 27.575 27.740 0.064 0.000 1.905 185 C HN 0.521 nan 8.230 nan 0.000 0.439 186 P HA 0.440 nan 4.420 nan 0.000 0.283 186 P C 0.150 177.483 177.300 0.056 0.000 1.278 186 P CA 0.199 63.383 63.100 0.139 0.000 0.834 186 P CB 1.664 33.305 31.700 -0.098 0.000 1.150 187 G N -0.756 108.086 108.800 0.070 0.000 2.882 187 G HA2 0.244 4.204 3.960 -0.000 0.000 0.164 187 G HA3 0.244 4.204 3.960 -0.000 0.000 0.164 187 G C -1.093 173.790 174.900 -0.029 0.000 1.429 187 G CA -0.724 44.395 45.100 0.031 0.000 1.059 187 G HN 0.409 nan 8.290 nan 0.000 0.581 188 W N 0.136 121.450 121.300 0.024 0.000 2.308 188 W HA 0.448 5.108 4.660 -0.000 0.000 0.324 188 W C -0.126 176.388 176.519 -0.009 0.000 1.387 188 W CA -0.126 57.223 57.345 0.007 0.000 1.250 188 W CB 0.761 30.224 29.460 0.005 0.000 1.257 188 W HN 0.031 nan 8.180 nan 0.000 0.554 189 V N 4.206 124.223 119.914 0.172 0.000 2.581 189 V HA 0.150 4.270 4.120 -0.000 0.000 0.303 189 V C 0.250 176.415 176.094 0.119 0.000 1.041 189 V CA -1.373 60.977 62.300 0.082 0.000 0.907 189 V CB 1.689 33.502 31.823 -0.017 0.000 0.994 189 V HN 0.527 nan 8.190 nan 0.000 0.442 190 N N 3.185 121.930 118.700 0.075 0.000 2.739 190 N HA 0.130 4.869 4.740 -0.000 0.000 0.266 190 N C -0.200 175.334 175.510 0.040 0.000 1.168 190 N CA -0.181 52.908 53.050 0.064 0.000 1.055 190 N CB 0.293 38.802 38.487 0.036 0.000 1.393 190 N HN 0.909 nan 8.380 nan 0.000 0.514 191 T N -0.394 114.192 114.554 0.054 0.000 2.924 191 T HA 0.247 4.597 4.350 -0.000 0.000 0.291 191 T C -0.054 174.675 174.700 0.047 0.000 1.045 191 T CA -1.038 61.083 62.100 0.034 0.000 1.015 191 T CB 1.667 70.550 68.868 0.025 0.000 1.103 191 T HN 0.362 nan 8.240 nan 0.000 0.496 195 K N 0.730 121.193 120.400 0.105 0.000 1.965 195 K HA -0.073 4.247 4.320 -0.000 0.000 0.218 195 K C 0.825 177.477 176.600 0.086 0.000 1.048 195 K CA 1.354 57.686 56.287 0.075 0.000 0.960 195 K CB -0.084 32.456 32.500 0.066 0.000 0.732 195 K HN 0.599 nan 8.250 nan 0.000 0.444 202 K N 1.629 121.751 120.400 -0.464 0.000 2.106 202 K HA 0.554 4.874 4.320 -0.000 0.000 0.246 202 K C -1.668 174.828 176.600 -0.173 0.000 0.987 202 K CA -0.377 55.742 56.287 -0.280 0.000 0.904 202 K CB 1.140 33.478 32.500 -0.269 0.000 1.071 202 K HN 0.337 nan 8.250 nan 0.000 0.453 203 D N 1.266 121.602 120.400 -0.107 0.000 2.563 203 D HA 0.085 4.725 4.640 -0.000 0.000 0.222 203 D C 0.059 176.333 176.300 -0.043 0.000 1.145 203 D CA -0.083 53.876 54.000 -0.069 0.000 1.001 203 D CB 0.375 41.143 40.800 -0.053 0.000 1.049 203 D HN 0.641 nan 8.370 nan 0.000 0.515 204 E N -0.255 119.922 120.200 -0.038 0.000 3.112 204 E HA -0.337 4.013 4.350 -0.000 0.000 0.272 204 E C -0.176 176.423 176.600 -0.002 0.000 1.042 204 E CA 1.233 57.625 56.400 -0.013 0.000 0.802 204 E CB -0.288 29.404 29.700 -0.013 0.000 1.404 204 E HN 0.583 nan 8.360 nan 0.000 0.460 208 Q N 5.484 125.265 119.800 -0.032 0.000 2.259 208 Q HA 0.310 4.650 4.340 -0.000 0.000 0.249 208 Q C -1.909 174.043 176.000 -0.081 0.000 0.914 208 Q CA -1.910 53.870 55.803 -0.038 0.000 0.904 208 Q CB 1.146 29.869 28.738 -0.026 0.000 1.213 208 Q HN 0.280 nan 8.270 nan 0.000 0.428 209 P HA -0.147 nan 4.420 nan 0.000 0.219 209 P C 0.155 177.389 177.300 -0.108 0.000 1.146 209 P CA 1.193 64.235 63.100 -0.097 0.000 0.808 209 P CB 0.409 32.070 31.700 -0.065 0.000 0.779 210 D N -1.118 119.235 120.400 -0.079 0.000 2.218 210 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 210 D C 1.581 177.832 176.300 -0.082 0.000 0.976 210 D CA 0.963 54.921 54.000 -0.070 0.000 0.853 210 D CB -0.516 40.258 40.800 -0.043 0.000 0.939 210 D HN 0.190 nan 8.370 nan 0.000 0.481 211 D N -0.207 120.134 120.400 -0.099 0.000 2.117 211 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 211 D C 2.054 178.252 176.300 -0.170 0.000 0.987 211 D CA 0.638 54.579 54.000 -0.098 0.000 0.829 211 D CB -0.079 40.659 40.800 -0.104 0.000 0.961 211 D HN 0.190 nan 8.370 nan 0.000 0.460 212 L N 0.601 121.646 121.223 -0.296 0.000 2.056 212 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 212 L C 2.393 179.141 176.870 -0.203 0.000 1.078 212 L CA 0.747 55.388 54.840 -0.332 0.000 0.749 212 L CB -0.872 40.978 42.059 -0.348 0.000 0.901 212 L HN 0.057 nan 8.230 nan 0.000 0.433 213 L N -0.294 120.825 121.223 -0.173 0.000 2.012 213 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 213 L C 2.232 179.020 176.870 -0.136 0.000 1.073 213 L CA 1.859 56.602 54.840 -0.161 0.000 0.748 213 L CB -0.900 41.090 42.059 -0.116 0.000 0.891 213 L HN 0.302 nan 8.230 nan 0.000 0.431 214 N N -0.927 117.722 118.700 -0.085 0.000 2.309 214 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 214 N C 1.683 177.177 175.510 -0.027 0.000 1.018 214 N CA 1.636 54.659 53.050 -0.046 0.000 0.876 214 N CB -0.347 38.129 38.487 -0.018 0.000 0.972 214 N HN 0.470 nan 8.380 nan 0.000 0.434 215 T N 1.764 116.312 114.554 -0.010 0.000 2.737 215 T HA 0.058 4.408 4.350 -0.000 0.000 0.265 215 T C 2.112 176.796 174.700 -0.026 0.000 1.038 215 T CA 0.503 62.639 62.100 0.059 0.000 1.144 215 T CB -0.064 68.938 68.868 0.224 0.000 0.866 215 T HN 0.159 nan 8.240 nan 0.000 0.434 216 I N 0.743 121.204 120.570 -0.182 0.000 2.264 216 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 216 I C 2.795 178.742 176.117 -0.283 0.000 1.111 216 I CA 1.085 62.107 61.300 -0.463 0.000 1.382 216 I CB -0.278 37.202 38.000 -0.866 0.000 1.060 216 I HN 0.116 nan 8.210 nan 0.000 0.418 217 R N 0.080 120.484 120.500 -0.161 0.000 2.080 217 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 217 R C 2.468 178.767 176.300 -0.002 0.000 1.137 217 R CA 1.921 57.984 56.100 -0.061 0.000 0.943 217 R CB -1.444 28.837 30.300 -0.032 0.000 0.846 217 R HN 0.467 nan 8.270 nan 0.000 0.431 218 C N 1.123 120.430 119.300 0.011 0.000 2.432 218 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 218 C C 2.827 177.868 174.990 0.086 0.000 1.249 218 C CA 0.606 59.653 59.018 0.049 0.000 1.725 218 C CB -1.125 26.647 27.740 0.054 0.000 2.028 218 C HN 0.412 nan 8.230 nan 0.000 0.477 219 L N 0.385 121.668 121.223 0.100 0.000 2.042 219 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 219 L C 2.639 179.650 176.870 0.235 0.000 1.076 219 L CA 1.458 56.413 54.840 0.192 0.000 0.749 219 L CB -0.650 41.557 42.059 0.247 0.000 0.893 219 L HN 0.400 nan 8.230 nan 0.000 0.432 220 L N -0.401 120.916 121.223 0.156 0.000 2.191 220 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 220 L C 1.758 178.743 176.870 0.191 0.000 1.103 220 L CA 1.417 56.381 54.840 0.206 0.000 0.769 220 L CB -0.455 41.697 42.059 0.154 0.000 0.908 220 L HN 0.403 nan 8.230 nan 0.000 0.438 221 N N -1.009 117.775 118.700 0.140 0.000 2.353 221 N HA 0.123 4.862 4.740 -0.000 0.000 0.185 221 N C 0.358 175.931 175.510 0.105 0.000 1.098 221 N CA -0.315 52.801 53.050 0.110 0.000 0.872 221 N CB 0.389 38.923 38.487 0.079 0.000 0.970 221 N HN 0.188 nan 8.380 nan 0.000 0.467 222 L N 1.028 122.327 121.223 0.127 0.000 2.474 222 L HA 0.098 4.438 4.340 -0.000 0.000 0.259 222 L C 0.721 177.649 176.870 0.096 0.000 1.232 222 L CA -0.258 54.646 54.840 0.108 0.000 0.821 222 L CB 0.392 42.527 42.059 0.127 0.000 1.108 222 L HN 0.041 nan 8.230 nan 0.000 0.495 223 S N 0.035 115.777 115.700 0.069 0.000 2.563 223 S HA -0.035 4.435 4.470 -0.000 0.000 0.284 223 S C 0.942 175.572 174.600 0.050 0.000 1.331 223 S CA -0.364 57.867 58.200 0.052 0.000 1.047 223 S CB 0.714 63.935 63.200 0.036 0.000 0.859 223 S HN 0.637 nan 8.310 nan 0.000 0.514 224 E N 1.962 122.184 120.200 0.037 0.000 2.401 224 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 224 E C 0.730 177.321 176.600 -0.016 0.000 1.023 224 E CA 0.907 57.317 56.400 0.018 0.000 0.859 224 E CB -0.129 29.579 29.700 0.014 0.000 0.780 224 E HN 0.387 nan 8.360 nan 0.000 0.523 225 N N 0.433 119.128 118.700 -0.008 0.000 2.280 225 N HA 0.057 4.797 4.740 -0.000 0.000 0.192 225 N C -0.517 174.981 175.510 -0.020 0.000 1.109 225 N CA 0.113 53.148 53.050 -0.025 0.000 0.855 225 N CB 0.781 39.258 38.487 -0.017 0.000 0.974 225 N HN 0.041 nan 8.380 nan 0.000 0.482 226 V N 1.630 121.546 119.914 0.004 0.000 2.498 226 V HA 0.177 4.297 4.120 -0.000 0.000 0.279 226 V C 0.130 176.237 176.094 0.022 0.000 1.048 226 V CA -0.435 61.879 62.300 0.024 0.000 0.967 226 V CB 1.181 33.035 31.823 0.050 0.000 0.988 226 V HN 0.146 nan 8.190 nan 0.000 0.473 227 C N 6.401 125.725 119.300 0.041 0.000 2.396 227 C HA 0.634 5.094 4.460 -0.000 0.000 0.321 227 C C -0.110 174.987 174.990 0.179 0.000 1.233 227 C CA -0.834 58.234 59.018 0.083 0.000 1.440 227 C CB 0.329 28.082 27.740 0.021 0.000 2.110 227 C HN 0.711 nan 8.230 nan 0.000 0.473 228 I N 3.162 123.855 120.570 0.205 0.000 2.411 228 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 228 I C 1.086 177.254 176.117 0.084 0.000 1.012 228 I CA -0.237 61.145 61.300 0.136 0.000 1.119 228 I CB 1.431 39.505 38.000 0.124 0.000 1.261 228 I HN 0.774 nan 8.210 nan 0.000 0.448 229 K N 4.427 124.722 120.400 -0.174 0.000 2.097 229 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 229 K C 0.094 176.539 176.600 -0.259 0.000 1.050 229 K CA 1.367 57.300 56.287 -0.591 0.000 0.938 229 K CB 0.315 32.198 32.500 -1.028 0.000 0.718 229 K HN 0.828 nan 8.250 nan 0.000 0.442 230 D N -1.582 118.730 120.400 -0.148 0.000 2.694 230 D HA 0.171 4.811 4.640 -0.000 0.000 0.260 230 D C -0.905 175.349 176.300 -0.077 0.000 1.250 230 D CA -0.620 53.332 54.000 -0.080 0.000 0.763 230 D CB 0.931 41.665 40.800 -0.110 0.000 1.311 230 D HN -0.006 nan 8.370 nan 0.000 0.420 231 I N 0.704 121.229 120.570 -0.075 0.000 2.512 231 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 231 I C -0.682 175.246 176.117 -0.315 0.000 1.069 231 I CA -1.088 60.072 61.300 -0.233 0.000 1.056 231 I CB 2.346 40.158 38.000 -0.314 0.000 1.229 231 I HN 0.177 nan 8.210 nan 0.000 0.429 232 V N 6.607 126.335 119.914 -0.310 0.000 2.364 232 V HA 0.339 4.458 4.120 -0.000 0.000 0.272 232 V C -0.354 175.576 176.094 -0.272 0.000 1.036 232 V CA -0.302 61.889 62.300 -0.182 0.000 0.880 232 V CB 0.558 32.329 31.823 -0.087 0.000 0.991 232 V HN 0.336 nan 8.190 nan 0.000 0.460 233 F N 3.224 123.175 119.950 0.002 0.000 2.408 233 F HA 0.571 5.098 4.527 -0.000 0.000 0.344 233 F C 0.733 176.544 175.800 0.019 0.000 1.112 233 F CA -0.333 57.674 58.000 0.010 0.000 1.096 233 F CB 0.958 39.964 39.000 0.010 0.000 1.129 233 F HN 0.456 nan 8.300 nan 0.000 0.486 237 K N 1.552 121.974 120.400 0.037 0.000 2.031 237 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 237 K C 1.879 178.500 176.600 0.035 0.000 1.049 237 K CA 2.274 58.577 56.287 0.027 0.000 0.939 237 K CB -0.435 32.076 32.500 0.018 0.000 0.717 237 K HN 0.145 nan 8.250 nan 0.000 0.438 238 S N -0.006 115.728 115.700 0.056 0.000 2.419 238 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 238 S C 0.896 175.527 174.600 0.052 0.000 1.019 238 S CA 0.834 59.075 58.200 0.068 0.000 0.982 238 S CB -0.501 62.759 63.200 0.101 0.000 0.789 238 S HN 0.350 nan 8.310 nan 0.000 0.490 239 I N 3.937 124.533 120.570 0.044 0.000 2.204 239 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 239 I C 0.222 176.355 176.117 0.026 0.000 1.112 239 I CA -0.679 60.642 61.300 0.034 0.000 1.502 239 I CB -0.415 37.603 38.000 0.031 0.000 1.499 239 I HN 0.189 nan 8.210 nan 0.000 0.661 240 I N 0.000 120.585 120.570 0.024 0.000 2.984 240 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 240 I CA 0.000 61.310 61.300 0.017 0.000 1.566 240 I CB 0.000 38.009 38.000 0.014 0.000 1.214 240 I HN 0.000 nan 8.210 nan 0.000 0.494